vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.27 23:34:39 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 0.001- 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 6 2.77 16 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 10 2.77 4 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 21 2.77 38 2.77 28 2.77 30 2.77 18 2.77 20 2.77 1 2.80 10 2.80 11 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 37 2.77 39 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 2.76 39 2.77 20 2.77 23 2.77 24 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 22 2.77 18 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 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 47 2.77 27 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 25 2.77 28 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 32 2.77 27 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 0.744 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 29 2.77 46 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 39 2.77 43 2.77 34 2.77 35 2.77 42 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 2.76 39 2.77 44 2.77 34 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 2.78 52 2.80 56 2.80 50 2.80 38 0.578 0.829 0.158- 21 2.77 41 2.77 37 2.77 17 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 44 2.77 33 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 2.79 62 2.79 49 2.80 44 0.830 0.328 0.157- 24 2.75 46 2.75 29 2.76 48 2.77 35 2.77 36 2.77 60 2.77 42 2.77 18 2.77 41 2.78 58 2.81 59 2.82 45 0.327 0.831 0.157- 23 2.75 46 2.75 39 2.76 19 2.76 62 2.76 26 2.77 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 2.75 45 2.75 35 2.77 32 2.77 39 2.77 24 2.77 47 2.77 48 2.77 23 2.78 63 2.80 57 2.80 59 2.81 47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 45 2.77 46 2.77 28 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- 47 2.76 42 2.77 44 2.77 32 2.77 40 2.77 46 2.77 30 2.77 37 2.78 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 2.80 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 0.159 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 2.79 48 2.80 37 2.80 42 2.82 53 0.161 0.664 0.235- 47 2.75 54 2.76 68 2.76 63 2.76 34 2.78 43 2.79 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 64 2.77 61 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 2.76 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 2.81 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 2.81 44 2.82 60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.79 41 2.79 42 2.79 49 2.80 62 2.80 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 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 2.26 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 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 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 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.540 0.404 0.320- 69 1.00 66 1.55 66 0.452 0.557 0.303- 69 0.94 65 1.55 62 2.26 49 2.72 67 0.251 0.502 0.327- 70 0.97 68 1.54 68 0.105 0.634 0.325- 70 0.97 67 1.54 53 2.76 69 0.443 0.484 0.317- 66 0.94 65 1.00 70 0.152 0.533 0.322- 68 0.97 67 0.97 71 0.595 0.386 0.383- 72 0.333 0.517 0.399- 73 0.475 0.407 0.407- 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) 0.660951730 0.663123570 0.000622870 0.411158790 0.913054190 0.000460150 0.411111670 0.663143150 0.000523520 0.160874640 0.913184170 0.000686460 0.911028940 0.412928890 0.000677750 0.911319160 0.162762620 0.000966670 0.661234090 0.412898670 0.000653610 0.161214890 0.163168120 0.000807650 0.910926090 0.913060940 0.000828220 0.910678880 0.663181950 0.000495030 0.660991180 0.912907880 0.000687070 0.160856910 0.663129900 0.000385280 0.661209440 0.162632810 0.000834200 0.411269380 0.412774410 0.000541370 0.411147020 0.162866560 0.000961270 0.161117880 0.412808380 0.000652130 0.744577900 0.745960960 0.079758350 0.745041110 0.495729930 0.079605530 0.494692950 0.746321300 0.079535570 0.994699470 0.495955840 0.079502540 0.494814720 0.995876370 0.079912050 0.245205790 0.246465380 0.080178530 0.244724240 0.996688510 0.079543940 0.995401860 0.246002540 0.079948500 0.494919220 0.495829020 0.079308010 0.244449250 0.746150110 0.079279430 0.244795800 0.495798050 0.079332980 0.994553200 0.745851130 0.079503560 0.745036080 0.245587780 0.079738330 0.744493870 0.995941930 0.079970100 0.494679590 0.245986850 0.079903090 0.994804290 0.995858610 0.080057200 0.328629140 0.329274320 0.157836450 0.077934490 0.578852630 0.156710040 0.078627420 0.328966350 0.157801750 0.828185370 0.578489900 0.157290030 0.578041820 0.079035090 0.157860460 0.578060760 0.829193030 0.157625120 0.328038060 0.079532520 0.157788760 0.827891280 0.829654030 0.157413720 0.579026980 0.578908540 0.156828320 0.579212840 0.328522530 0.157009070 0.328508900 0.579406720 0.156344390 0.829708340 0.327747110 0.157289180 0.326975630 0.831316830 0.156664620 0.078217720 0.079430150 0.157814630 0.077876070 0.829674740 0.157280680 0.828442700 0.078951100 0.157825980 0.411721040 0.411958030 0.235292590 0.411652020 0.161162710 0.237180360 0.159388170 0.412787240 0.236363600 0.662039900 0.161657170 0.236800000 0.160927870 0.664000780 0.234603610 0.911126150 0.912487170 0.237058750 0.909702810 0.663286820 0.235630480 0.661330110 0.912391920 0.237049010 0.161369190 0.161816780 0.237184690 0.911214860 0.412092030 0.236789700 0.911755030 0.161825690 0.237177880 0.663918320 0.411933090 0.235393830 0.411375080 0.913082540 0.236822660 0.412043270 0.665634550 0.234351940 0.161479000 0.913019920 0.236788400 0.661690880 0.662635390 0.236737470 0.540460840 0.403853510 0.319561220 0.451532580 0.556895830 0.303208830 0.250595960 0.502395010 0.326562030 0.104758670 0.633690950 0.325201420 0.443377050 0.484408250 0.316641200 0.152478990 0.532991250 0.321971750 0.595054370 0.386060650 0.382532590 0.332815600 0.516680050 0.398510400 0.474998850 0.406986020 0.407122790 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) 0.66095173 0.66312357 0.00062287 0.41115879 0.91305419 0.00046015 0.41111167 0.66314315 0.00052352 0.16087464 0.91318417 0.00068646 0.91102894 0.41292889 0.00067775 0.91131916 0.16276262 0.00096667 0.66123409 0.41289867 0.00065361 0.16121489 0.16316812 0.00080765 0.91092609 0.91306094 0.00082822 0.91067888 0.66318195 0.00049503 0.66099118 0.91290788 0.00068707 0.16085691 0.66312990 0.00038528 0.66120944 0.16263281 0.00083420 0.41126938 0.41277441 0.00054137 0.41114702 0.16286656 0.00096127 0.16111788 0.41280838 0.00065213 0.74457790 0.74596096 0.07975835 0.74504111 0.49572993 0.07960553 0.49469295 0.74632130 0.07953557 0.99469947 0.49595584 0.07950254 0.49481472 0.99587637 0.07991205 0.24520579 0.24646538 0.08017853 0.24472424 0.99668851 0.07954394 0.99540186 0.24600254 0.07994850 0.49491922 0.49582902 0.07930801 0.24444925 0.74615011 0.07927943 0.24479580 0.49579805 0.07933298 0.99455320 0.74585113 0.07950356 0.74503608 0.24558778 0.07973833 0.74449387 0.99594193 0.07997010 0.49467959 0.24598685 0.07990309 0.99480429 0.99585861 0.08005720 0.32862914 0.32927432 0.15783645 0.07793449 0.57885263 0.15671004 0.07862742 0.32896635 0.15780175 0.82818537 0.57848990 0.15729003 0.57804182 0.07903509 0.15786046 0.57806076 0.82919303 0.15762512 0.32803806 0.07953252 0.15778876 0.82789128 0.82965403 0.15741372 0.57902698 0.57890854 0.15682832 0.57921284 0.32852253 0.15700907 0.32850890 0.57940672 0.15634439 0.82970834 0.32774711 0.15728918 0.32697563 0.83131683 0.15666462 0.07821772 0.07943015 0.15781463 0.07787607 0.82967474 0.15728068 0.82844270 0.07895110 0.15782598 0.41172104 0.41195803 0.23529259 0.41165202 0.16116271 0.23718036 0.15938817 0.41278724 0.23636360 0.66203990 0.16165717 0.23680000 0.16092787 0.66400078 0.23460361 0.91112615 0.91248717 0.23705875 0.90970281 0.66328682 0.23563048 0.66133011 0.91239192 0.23704901 0.16136919 0.16181678 0.23718469 0.91121486 0.41209203 0.23678970 0.91175503 0.16182569 0.23717788 0.66391832 0.41193309 0.23539383 0.41137508 0.91308254 0.23682266 0.41204327 0.66563455 0.23435194 0.16147900 0.91301992 0.23678840 0.66169088 0.66263539 0.23673747 0.54046084 0.40385351 0.31956122 0.45153258 0.55689583 0.30320883 0.25059596 0.50239501 0.32656203 0.10475867 0.63369095 0.32520142 0.44337705 0.48440825 0.31664120 0.15247899 0.53299125 0.32197175 0.59505437 0.38606065 0.38253259 0.33281560 0.51668005 0.39851040 0.47499885 0.40698602 0.40712279 position of ions in cartesian coordinates (Angst): 11.00389710 6.36700516 0.01809588 9.61994568 8.76672313 0.01336847 8.23405408 6.36719316 0.01520952 6.84579108 8.76797114 0.01994332 12.38953638 3.96475181 0.01969027 11.00596998 1.56277124 0.02808409 9.61991854 3.96446165 0.01898895 2.69188744 1.56666466 0.02346418 15.16085277 8.76678794 0.02406179 13.77292046 6.36756570 0.01438182 12.38900114 8.76531833 0.01996104 5.45943134 6.36706594 0.01119331 8.23230914 1.56152486 0.02423552 6.84789617 3.96326856 0.01572810 5.46118808 1.56376922 0.02792721 4.07468003 3.96359473 0.01894595 12.39025689 7.16237139 2.31717242 11.00824941 4.75976902 2.31273263 9.62180516 7.16583120 2.31070012 13.77743880 4.76193810 2.30974052 11.00655110 9.56194332 2.32163777 4.08484022 2.36644634 2.32937966 8.23832522 9.56974111 2.31094329 12.39962268 2.36200237 2.32269673 8.23572254 4.76072043 2.30408895 6.84642951 7.16418752 2.30325863 5.46245772 4.76042307 2.30481439 15.16109900 7.16131685 2.30977015 9.62154332 2.35802003 2.31659079 13.77508209 9.56257279 2.32332426 6.84807838 2.36185172 2.32137746 16.54978660 9.56177279 2.32585473 5.46879365 3.16153940 4.58552952 4.07289205 5.55787466 4.55280459 2.69534257 3.15858242 4.58452140 12.38883714 5.55439189 4.56965470 6.84681840 0.75885830 4.58622707 11.00549090 7.96152714 4.57938987 4.07780939 0.76363439 4.58414401 13.77789222 7.96595345 4.57324819 9.62876390 5.55841148 4.55624091 8.24282236 3.15432106 4.56149213 6.85405684 5.56319477 4.54218158 11.01574221 3.14687584 4.56963000 8.23350856 7.98191889 4.55148503 1.30750899 0.76265148 4.58489559 5.46266401 7.96615230 4.56938306 9.62252211 0.75805187 4.58522534 6.84837812 3.95543006 6.83581718 5.45734176 1.54740964 6.89066145 4.05538572 3.96339175 6.86693260 8.23610795 1.55215722 6.87961108 5.46504574 6.37542773 6.81580065 15.15989015 8.76127887 6.88712839 13.76268021 6.36857261 6.84563370 12.38989862 8.76036432 6.88684542 2.68610706 1.55368972 6.89078725 12.38695857 3.95671667 6.87931184 11.00560861 1.55377527 6.89058940 9.64432569 3.95519060 6.83875845 9.62250082 8.76699534 6.88026940 8.25819359 6.39111443 6.80848903 6.85158105 8.76639409 6.87927407 11.00938578 6.36231788 6.87779443 8.23077631 3.87761422 9.28402411 8.09322000 5.34705564 8.80894774 5.56333342 4.82376403 9.48741452 4.67428248 6.08440679 9.44788552 7.60096924 4.65106349 9.19919048 4.64512917 5.11753494 9.35405582 8.73741545 3.70677542 11.11349427 6.55408267 4.96092236 11.57768818 7.52237074 3.90769113 11.82789888 -------------------------------------------------------------------------------------------------------- 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 4620 (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) : 0.4227103E+04 (-0.2538668E+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] -14410.262863 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 = 1353.65741317 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403247.11806292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81806166 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00069728 eigenvalues EBANDS = 2465.77219913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.10322098 eV energy without entropy = 4227.10252370 energy(sigma->0) = 4227.10298855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4330724E+04 (-0.3929822E+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] -14410.262863 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 = 1353.65741317 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403247.11806292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81806166 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00433955 eigenvalues EBANDS = -1864.94691673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.62093171 eV energy without entropy = -103.61659216 energy(sigma->0) = -103.61948519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3233062E+03 (-0.3020749E+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] -14410.262863 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 = 1353.65741317 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403247.11806292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81806166 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01027512 eigenvalues EBANDS = -2188.26769869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.92709900 eV energy without entropy = -426.93737411 energy(sigma->0) = -426.93052403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.8443402E+01 (-0.8344742E+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] -14410.262863 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 = 1353.65741317 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403247.11806292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81806166 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01103324 eigenvalues EBANDS = -2196.71185838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.37050056 eV energy without entropy = -435.38153380 energy(sigma->0) = -435.37417831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.2904086E+00 (-0.2896617E+00) number of electron 674.0000009 magnetization 69.8709171 augmentation part 188.3548120 magnetization 53.6420719 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14410.262863 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) = 0.10012E+02 rms(broyden)= 0.10012E+02 rms(prec ) = 0.10088E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741317 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403247.11806292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81806166 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01109343 eigenvalues EBANDS = -2197.00232715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.66090915 eV energy without entropy = -435.67200258 energy(sigma->0) = -435.66460696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9705 total energy-change (2. order) : 0.4615131E+02 (-0.1116813E+02) number of electron 674.0000009 magnetization 67.2227311 augmentation part 199.4713940 magnetization 50.5220668 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.858490 electrons x Angstroem Tr[quadrupol] -14397.024697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021561 eV added-field ion interaction 9.779385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73643E+01 rms(broyden)= 0.73637E+01 rms(prec ) = 0.79317E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8934 0.8934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.41010512 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402407.46468238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42411396 PAW double counting = 52129.28543070 -50421.26744502 entropy T*S EENTRO = 0.00768070 eigenvalues EBANDS = -2915.02579070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.50959866 eV energy without entropy = -389.51727936 energy(sigma->0) = -389.51215889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11399 total energy-change (2. order) :-0.4389745E+03 (-0.4703945E+02) number of electron 674.0000008 magnetization 65.7478610 augmentation part 181.0800717 magnetization 45.5974461 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.718386 electrons x Angstroem Tr[quadrupol] -14403.167448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.320468 eV added-field ion interaction -357.162451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15219E+02 rms(broyden)= 0.15219E+02 rms(prec ) = 0.20577E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5940 1.0471 0.1408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 995.16936295 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403221.35336750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.17360587 PAW double counting = 55980.00921586 -54303.80165000 entropy T*S EENTRO = 0.01270783 eigenvalues EBANDS = -2132.81493961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -828.48407564 eV energy without entropy = -828.49678347 energy(sigma->0) = -828.48831158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9995 total energy-change (2. order) : 0.3304341E+03 (-0.1149929E+02) number of electron 674.0000009 magnetization 62.8777744 augmentation part 195.5457969 magnetization 50.9350342 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.072232 electrons x Angstroem Tr[quadrupol] -14412.172520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.125625 eV added-field ion interaction 91.615682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92001E+01 rms(broyden)= 0.91998E+01 rms(prec ) = 0.10314E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6182 1.3779 0.3160 0.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1445.14233860 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402979.11442979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.62930206 PAW double counting = 57928.42826810 -56276.55129535 entropy T*S EENTRO = -0.00638982 eigenvalues EBANDS = -2469.69879619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.05001343 eV energy without entropy = -498.04362360 energy(sigma->0) = -498.04788349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10154 total energy-change (2. order) : 0.7088892E+02 (-0.6684544E+01) number of electron 674.0000009 magnetization 60.0297571 augmentation part 199.5086467 magnetization 50.0647867 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.644914 electrons x Angstroem Tr[quadrupol] -14390.036836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012167 eV added-field ion interaction -22.739826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61382E+01 rms(broyden)= 0.61378E+01 rms(prec ) = 0.83940E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7147 1.6955 0.6760 0.3679 0.1193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.90028807 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402354.48893195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.32626675 PAW double counting = 60784.86986271 -59163.51395645 entropy T*S EENTRO = 0.00210489 eigenvalues EBANDS = -2883.37772111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.16109811 eV energy without entropy = -427.16320300 energy(sigma->0) = -427.16179974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10314 total energy-change (2. order) : 0.4725008E+02 (-0.3950622E+01) number of electron 674.0000009 magnetization 57.9480166 augmentation part 200.1272158 magnetization 43.2161314 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -2.268138 electrons x Angstroem Tr[quadrupol] -14418.506207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.150500 eV added-field ion interaction -107.044119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36335E+01 rms(broyden)= 0.36334E+01 rms(prec ) = 0.52223E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7168 1.8105 0.6513 0.6513 0.3491 0.1220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1246.45766280 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403023.11262817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.05007788 PAW double counting = 61353.52955587 -59726.04125527 entropy T*S EENTRO = -0.01464291 eigenvalues EBANDS = -2093.90077923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.91102006 eV energy without entropy = -379.89637715 energy(sigma->0) = -379.90613909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10432 total energy-change (2. order) :-0.8535388E+01 (-0.2300297E+01) number of electron 674.0000010 magnetization 56.2155029 augmentation part 200.2699650 magnetization 40.1694535 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.555851 electrons x Angstroem Tr[quadrupol] -14431.082046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009039 eV added-field ion interaction -27.891695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46801E+01 rms(broyden)= 0.46795E+01 rms(prec ) = 0.61021E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6870 2.1244 0.6767 0.4769 0.4769 0.1228 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.75154788 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403212.16829589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.22815993 PAW double counting = 61897.63219395 -60272.05042899 entropy T*S EENTRO = -0.01494280 eigenvalues EBANDS = -1990.94563110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.44640806 eV energy without entropy = -388.43146526 energy(sigma->0) = -388.44142712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10008 total energy-change (2. order) : 0.1257866E+02 (-0.6390807E+00) number of electron 674.0000010 magnetization 55.4172778 augmentation part 200.3846211 magnetization 39.4848064 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.151360 electrons x Angstroem Tr[quadrupol] -14425.816915 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000670 eV added-field ion interaction -7.143409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30947E+01 rms(broyden)= 0.30946E+01 rms(prec ) = 0.39600E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6592 2.0183 0.5936 0.5936 0.5088 0.5088 0.1225 0.2686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.50820215 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403101.91745726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.08129069 PAW double counting = 62645.76994901 -61028.79324390 entropy T*S EENTRO = 0.00212020 eigenvalues EBANDS = -2099.63960078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.86775093 eV energy without entropy = -375.86987113 energy(sigma->0) = -375.86845766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10177 total energy-change (2. order) : 0.2664418E+01 (-0.3663713E+00) number of electron 674.0000010 magnetization 54.5593865 augmentation part 201.1629596 magnetization 38.4322771 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.262904 electrons x Angstroem Tr[quadrupol] -14416.839202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002022 eV added-field ion interaction 10.054478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21935E+01 rms(broyden)= 0.21935E+01 rms(prec ) = 0.28470E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6300 2.0523 0.6223 0.6223 0.5591 0.1226 0.4069 0.4069 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.70473774 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402885.45030505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30781018 PAW double counting = 62349.22764264 -60731.03381081 entropy T*S EENTRO = 0.00077215 eigenvalues EBANDS = -2330.08116850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.20333269 eV energy without entropy = -373.20410483 energy(sigma->0) = -373.20359007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10199 total energy-change (2. order) :-0.5383319E+00 (-0.1790550E+00) number of electron 674.0000010 magnetization 52.9524281 augmentation part 201.1790139 magnetization 37.3234173 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.408141 electrons x Angstroem Tr[quadrupol] -14411.584794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004873 eV added-field ion interaction 14.391167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13753E+01 rms(broyden)= 0.13752E+01 rms(prec ) = 0.15472E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6314 2.1015 0.7620 0.7620 0.5517 0.4464 0.4464 0.1226 0.2655 0.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.03857483 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402786.50672221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.33125878 PAW double counting = 62420.38693042 -60802.93524562 entropy T*S EENTRO = -0.01781783 eigenvalues EBANDS = -2430.15963189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.74166457 eV energy without entropy = -373.72384674 energy(sigma->0) = -373.73572529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10377 total energy-change (2. order) :-0.4532964E+01 (-0.1232663E+00) number of electron 674.0000010 magnetization 51.1371336 augmentation part 201.1830498 magnetization 35.6983013 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.538692 electrons x Angstroem Tr[quadrupol] -14406.849853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008489 eV added-field ion interaction 15.779916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13430E+01 rms(broyden)= 0.13430E+01 rms(prec ) = 0.15069E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6431 2.0555 0.7754 0.7754 0.6921 0.6921 0.4281 0.4281 0.1226 0.2509 0.2105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.42370769 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402710.95475898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.57847060 PAW double counting = 62608.08512103 -60991.78488537 entropy T*S EENTRO = -0.00911583 eigenvalues EBANDS = -2506.73415620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.27462809 eV energy without entropy = -378.26551226 energy(sigma->0) = -378.27158948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10522 total energy-change (2. order) :-0.3623908E+01 (-0.1366972E+00) number of electron 674.0000010 magnetization 48.8860625 augmentation part 200.8396223 magnetization 33.3629831 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.429116 electrons x Angstroem Tr[quadrupol] -14407.762109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005387 eV added-field ion interaction 11.289812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11903E+01 rms(broyden)= 0.11903E+01 rms(prec ) = 0.13602E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6757 1.9617 1.0845 1.0845 0.7506 0.7506 0.4256 0.4256 0.1226 0.3579 0.2735 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.93670597 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402753.93217721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.32077441 PAW double counting = 62588.39512949 -60969.83932204 entropy T*S EENTRO = -0.00662116 eigenvalues EBANDS = -2462.89401492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.89853650 eV energy without entropy = -381.89191533 energy(sigma->0) = -381.89632944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11106 total energy-change (2. order) :-0.4650352E+01 (-0.1885283E+00) number of electron 674.0000010 magnetization 46.1635845 augmentation part 200.4087741 magnetization 31.1192531 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.259597 electrons x Angstroem Tr[quadrupol] -14409.941525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001972 eV added-field ion interaction 6.055316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92618E+00 rms(broyden)= 0.92615E+00 rms(prec ) = 0.10005E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6966 2.0140 1.3297 1.3297 0.7249 0.7249 0.6438 0.3841 0.3841 0.1226 0.2770 0.2352 0.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.70562618 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402826.03224445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.00637472 PAW double counting = 62516.31013416 -60895.13195205 entropy T*S EENTRO = -0.00456364 eigenvalues EBANDS = -2389.52325234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.54888844 eV energy without entropy = -386.54432481 energy(sigma->0) = -386.54736723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10793 total energy-change (2. order) :-0.4061025E+01 (-0.1187521E+00) number of electron 674.0000009 magnetization 43.9002889 augmentation part 200.3099154 magnetization 29.3232254 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.232785 electrons x Angstroem Tr[quadrupol] -14409.697922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001585 eV added-field ion interaction 10.986228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73928E+00 rms(broyden)= 0.73927E+00 rms(prec ) = 0.86591E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7099 2.1338 1.6610 1.1964 0.7247 0.7247 0.6960 0.4244 0.4244 0.4202 0.1226 0.2557 0.2557 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.63692406 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402836.93626232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.24776698 PAW double counting = 62513.13192084 -60891.56880400 entropy T*S EENTRO = -0.00697218 eigenvalues EBANDS = -2385.23547559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.60991326 eV energy without entropy = -390.60294108 energy(sigma->0) = -390.60758920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10867 total energy-change (2. order) :-0.3307235E+01 (-0.8411206E-01) number of electron 674.0000009 magnetization 41.1653441 augmentation part 200.3723348 magnetization 27.3957421 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.270184 electrons x Angstroem Tr[quadrupol] -14408.544699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002136 eV added-field ion interaction 15.169646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88483E+00 rms(broyden)= 0.88482E+00 rms(prec ) = 0.11118E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7319 2.1527 2.1527 0.9264 0.9264 0.7706 0.7706 0.5922 0.4141 0.4141 0.1226 0.3125 0.2700 0.2328 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.81979176 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402813.07091251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.13481094 PAW double counting = 62488.07391412 -60866.85158849 entropy T*S EENTRO = -0.01526084 eigenvalues EBANDS = -2414.12889201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.91714807 eV energy without entropy = -393.90188723 energy(sigma->0) = -393.91206113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11426 total energy-change (2. order) :-0.3442295E+01 (-0.1116112E+00) number of electron 674.0000009 magnetization 39.4257225 augmentation part 200.4143090 magnetization 26.8233347 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.306267 electrons x Angstroem Tr[quadrupol] -14408.061430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002744 eV added-field ion interaction 17.195555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85179E+00 rms(broyden)= 0.85178E+00 rms(prec ) = 0.10528E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7278 2.2277 2.2277 0.9733 0.9733 0.7906 0.7906 0.5361 0.5361 0.3863 0.3863 0.1226 0.2912 0.2494 0.2379 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.84509268 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402800.16710291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.77327700 PAW double counting = 62364.02175424 -60742.22136966 entropy T*S EENTRO = -0.01570358 eigenvalues EBANDS = -2430.71637965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.35944291 eV energy without entropy = -397.34373934 energy(sigma->0) = -397.35420839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.1687900E+01 (-0.4375944E-01) number of electron 674.0000009 magnetization 36.3596796 augmentation part 200.4195260 magnetization 24.4717324 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.325444 electrons x Angstroem Tr[quadrupol] -14408.127386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003098 eV added-field ion interaction 18.272206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78590E+00 rms(broyden)= 0.78590E+00 rms(prec ) = 0.95471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7542 2.4430 2.2554 1.2118 1.2118 0.7336 0.7336 0.6645 0.6645 0.3987 0.3987 0.1226 0.3168 0.2551 0.2551 0.1890 0.2136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.92138891 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402799.61213108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.57977275 PAW double counting = 62304.07496931 -60682.01201159 entropy T*S EENTRO = -0.01942695 eigenvalues EBANDS = -2433.10089298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.04734268 eV energy without entropy = -399.02791572 energy(sigma->0) = -399.04086703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11737 total energy-change (2. order) :-0.2531706E+01 (-0.8447528E-01) number of electron 674.0000010 magnetization 32.2500242 augmentation part 200.3790924 magnetization 21.5084610 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.327997 electrons x Angstroem Tr[quadrupol] -14408.450259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003147 eV added-field ion interaction 18.415546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73789E+00 rms(broyden)= 0.73788E+00 rms(prec ) = 0.88620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8351 3.5352 2.1992 1.4550 1.4550 0.7314 0.7314 0.6972 0.6972 0.5692 0.4040 0.4040 0.1226 0.3069 0.2644 0.2362 0.1891 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.06468007 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402806.19740576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.77192332 PAW double counting = 62248.04657377 -60625.88364021 entropy T*S EENTRO = -0.01704881 eigenvalues EBANDS = -2427.48512003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.57904869 eV energy without entropy = -401.56199988 energy(sigma->0) = -401.57336576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12263 total energy-change (2. order) :-0.2948864E+01 (-0.1070764E+00) number of electron 674.0000010 magnetization 29.6215637 augmentation part 200.2409452 magnetization 20.6645345 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.217293 electrons x Angstroem Tr[quadrupol] -14409.835369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001381 eV added-field ion interaction 12.200011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70494E+00 rms(broyden)= 0.70494E+00 rms(prec ) = 0.82488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8475 3.9604 2.3462 1.5351 1.5351 0.7391 0.7391 0.6912 0.6912 0.6358 0.4001 0.4001 0.1226 0.3244 0.2662 0.2430 0.2430 0.1893 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.85091157 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402836.44249284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.59837121 PAW double counting = 62175.38584825 -60552.87902917 entropy T*S EENTRO = -0.02458112 eigenvalues EBANDS = -2392.13792922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.52791235 eV energy without entropy = -404.50333123 energy(sigma->0) = -404.51971864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11499 total energy-change (2. order) :-0.1663154E+01 (-0.4021608E-01) number of electron 674.0000010 magnetization 28.2731371 augmentation part 200.1552250 magnetization 20.3805412 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.097727 electrons x Angstroem Tr[quadrupol] -14411.259529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000279 eV added-field ion interaction 4.612200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57091E+00 rms(broyden)= 0.57090E+00 rms(prec ) = 0.64176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8250 4.0925 2.3548 1.5609 1.5609 0.7410 0.7410 0.6902 0.6902 0.6061 0.3996 0.3996 0.1226 0.3197 0.2547 0.2547 0.2646 0.2347 0.1891 0.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.26420245 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402862.56470462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.27069520 PAW double counting = 62099.06432630 -60476.02770600 entropy T*S EENTRO = -0.02384982 eigenvalues EBANDS = -2359.29501882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.19106635 eV energy without entropy = -406.16721653 energy(sigma->0) = -406.18311641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10775 total energy-change (2. order) :-0.1176270E+01 (-0.1097810E-01) number of electron 674.0000010 magnetization 26.1865966 augmentation part 200.1257118 magnetization 18.8827386 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.035532 electrons x Angstroem Tr[quadrupol] -14411.945323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 1.570911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53208E+00 rms(broyden)= 0.53208E+00 rms(prec ) = 0.58615E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8168 4.2394 2.3394 1.5925 1.5925 0.7420 0.7420 0.6823 0.6823 0.5550 0.4229 0.4229 0.4056 0.4056 0.1226 0.3112 0.2639 0.2358 0.2042 0.1890 0.1853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.22315578 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402873.27475593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.24036894 PAW double counting = 62070.36608072 -60447.20122886 entropy T*S EENTRO = -0.02564900 eigenvalues EBANDS = -2345.81629724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.36733664 eV energy without entropy = -407.34168764 energy(sigma->0) = -407.35878697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11577 total energy-change (2. order) :-0.1315221E+01 (-0.1825485E-01) number of electron 674.0000010 magnetization 25.8127557 augmentation part 200.1001835 magnetization 19.5252555 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.047651 electrons x Angstroem Tr[quadrupol] -14412.840601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction -3.954911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52393E+00 rms(broyden)= 0.52393E+00 rms(prec ) = 0.56678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7971 4.2205 2.3227 1.5630 1.5630 0.7455 0.7455 0.4608 0.6666 0.6666 0.5337 0.4680 0.4680 0.4069 0.4069 0.1226 0.3077 0.2639 0.2364 0.1988 0.1891 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.69730429 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402886.24817274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.11183528 PAW double counting = 62041.90110208 -60418.72552003 entropy T*S EENTRO = -0.02738163 eigenvalues EBANDS = -2327.51271415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.68255794 eV energy without entropy = -408.65517631 energy(sigma->0) = -408.67343073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10664 total energy-change (2. order) :-0.2105110E+00 (-0.1330969E-02) number of electron 674.0000010 magnetization 28.2231175 augmentation part 200.0971021 magnetization 22.1305954 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.049318 electrons x Angstroem Tr[quadrupol] -14413.051409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction -4.976134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51979E+00 rms(broyden)= 0.51979E+00 rms(prec ) = 0.55935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8714 4.4337 2.1764 2.1770 1.4961 1.4961 0.7529 0.7529 0.7727 0.7727 0.6718 0.6718 0.4027 0.4027 0.4406 0.1226 0.3104 0.2632 0.2632 0.2372 0.1892 0.1951 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.67607622 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402888.13024730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.92014950 PAW double counting = 62037.38752195 -60414.21574594 entropy T*S EENTRO = -0.02712362 eigenvalues EBANDS = -2324.62468872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.89306894 eV energy without entropy = -408.86594532 energy(sigma->0) = -408.88402774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12343 total energy-change (2. order) : 0.9354846E+00 (-0.1188598E-01) number of electron 674.0000010 magnetization 30.8586992 augmentation part 200.1573235 magnetization 23.2444053 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.049807 electrons x Angstroem Tr[quadrupol] -14412.257573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction 3.539444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44805E+00 rms(broyden)= 0.44804E+00 rms(prec ) = 0.46306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9660 4.8715 4.0920 1.9812 1.4651 1.4651 0.9502 0.9502 0.7493 0.7493 0.7673 0.7673 0.5341 0.4008 0.4008 0.1226 0.3440 0.2942 0.2669 0.2536 0.2367 0.1892 0.1952 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.19165320 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402874.83768433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.74733051 PAW double counting = 62078.30066148 -60455.37878932 entropy T*S EENTRO = -0.02404031 eigenvalues EBANDS = -2346.07770456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.95758436 eV energy without entropy = -407.93354405 energy(sigma->0) = -407.94957092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13954 total energy-change (2. order) :-0.5396563E+00 (-0.1531950E-01) number of electron 674.0000010 magnetization 33.3785821 augmentation part 200.1807047 magnetization 24.2388153 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.128056 electrons x Angstroem Tr[quadrupol] -14411.908731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000480 eV added-field ion interaction 7.189748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44819E+00 rms(broyden)= 0.44818E+00 rms(prec ) = 0.46360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9849 5.1374 4.8472 2.0186 1.4497 1.4497 1.0428 1.0428 0.7479 0.7479 0.7421 0.7421 0.5216 0.3999 0.3999 0.1226 0.3423 0.2928 0.2928 0.2366 0.2521 0.2521 0.1892 0.1952 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.84154972 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402872.33506068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.53293814 PAW double counting = 62137.14518719 -60514.63947380 entropy T*S EENTRO = -0.01236812 eigenvalues EBANDS = -2352.15100205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.49724063 eV energy without entropy = -408.48487251 energy(sigma->0) = -408.49311793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12559 total energy-change (2. order) :-0.3274772E+00 (-0.8105033E-02) number of electron 674.0000010 magnetization 34.0216766 augmentation part 200.1788372 magnetization 23.9964965 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.161713 electrons x Angstroem Tr[quadrupol] -14411.499849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000765 eV added-field ion interaction 8.114513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50951E+00 rms(broyden)= 0.50950E+00 rms(prec ) = 0.54620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9295 4.9386 4.4624 2.0013 1.4631 1.4631 1.0133 1.0133 0.7482 0.7482 0.7516 0.7516 0.5318 0.4001 0.4001 0.1877 0.1226 0.3478 0.2960 0.2960 0.2366 0.2537 0.2537 0.1892 0.1952 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.76602961 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402866.59974538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.57994159 PAW double counting = 62142.81007531 -60520.23502493 entropy T*S EENTRO = -0.00815455 eigenvalues EBANDS = -2359.25882845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.82471783 eV energy without entropy = -408.81656328 energy(sigma->0) = -408.82199964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10213 total energy-change (2. order) :-0.7337742E-01 (-0.6513251E-03) number of electron 674.0000010 magnetization 24.7349622 augmentation part 200.1850987 magnetization 14.5602455 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.179506 electrons x Angstroem Tr[quadrupol] -14411.239269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000943 eV added-field ion interaction 8.471728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52846E+00 rms(broyden)= 0.52846E+00 rms(prec ) = 0.56598E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9237 6.0196 1.9064 1.9064 2.0439 1.5556 1.5556 0.9822 0.9822 0.7478 0.7478 0.6959 0.6959 0.5338 0.5338 0.4003 0.4003 0.1226 0.3519 0.3020 0.2630 0.2630 0.2369 0.1892 0.1950 0.2124 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.12306678 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402863.08356952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.54454477 PAW double counting = 62146.59351451 -60524.02093887 entropy T*S EENTRO = -0.00774247 eigenvalues EBANDS = -2363.16795942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.89809525 eV energy without entropy = -408.89035278 energy(sigma->0) = -408.89551443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16641 total energy-change (2. order) :-0.2225038E+01 (-0.8026646E-01) number of electron 674.0000010 magnetization 13.4106648 augmentation part 200.0853086 magnetization 6.7424827 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.184907 electrons x Angstroem Tr[quadrupol] -14415.333653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001000 eV added-field ion interaction -6.519863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49393E+00 rms(broyden)= 0.49391E+00 rms(prec ) = 0.52750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0697 9.3209 2.0756 2.0756 2.1560 1.7112 1.7112 1.1323 1.1323 0.7471 0.7471 0.7158 0.7158 0.6195 0.6195 0.4009 0.4009 0.3647 0.1226 0.3129 0.2936 0.2655 0.2538 0.2366 0.1716 0.1892 0.1957 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.13141847 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402922.60785476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.27884079 PAW double counting = 62047.59895560 -60424.60533479 entropy T*S EENTRO = -0.02686031 eigenvalues EBANDS = -2289.01328720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.12313323 eV energy without entropy = -411.09627292 energy(sigma->0) = -411.11417980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17044 total energy-change (2. order) :-0.1699760E+01 (-0.1208223E+00) number of electron 674.0000010 magnetization 13.4194836 augmentation part 199.3345511 magnetization 11.1753194 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.610475 electrons x Angstroem Tr[quadrupol] -14419.979298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010903 eV added-field ion interaction -41.561112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92104E+00 rms(broyden)= 0.91982E+00 rms(prec ) = 0.10506E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0303 9.2887 2.0754 2.0754 2.1556 1.7014 1.7014 1.1378 1.1378 0.7471 0.7471 0.7158 0.7158 0.6191 0.6191 0.4009 0.4009 0.3646 0.1226 0.3129 0.2935 0.2655 0.2536 0.2366 0.1716 0.1892 0.1956 0.1929 0.0116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.08026649 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402994.18458303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.16629987 PAW double counting = 61894.46821552 -60270.95168267 entropy T*S EENTRO = -0.00419517 eigenvalues EBANDS = -2183.51820318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.82289320 eV energy without entropy = -412.81869803 energy(sigma->0) = -412.82149481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11769 total energy-change (2. order) :-0.5570832E-01 (-0.2680942E-02) number of electron 674.0000010 magnetization 13.2935500 augmentation part 199.3552538 magnetization 10.9629847 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.581416 electrons x Angstroem Tr[quadrupol] -14419.591994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009889 eV added-field ion interaction -48.256428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90915E+00 rms(broyden)= 0.90912E+00 rms(prec ) = 0.10408E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9974 9.3439 2.0772 2.0772 2.1645 1.7028 1.7028 1.1328 1.1328 0.7471 0.7471 0.7165 0.7165 0.6194 0.6194 0.4009 0.4009 0.3641 0.1226 0.3123 0.2932 0.2656 0.2535 0.2367 0.1716 0.1892 0.1956 0.1927 0.0179 0.0074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.38596387 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402994.22475740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.10311933 PAW double counting = 61894.60871571 -60271.11792449 entropy T*S EENTRO = -0.00531757 eigenvalues EBANDS = -2176.74938993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.87860152 eV energy without entropy = -412.87328395 energy(sigma->0) = -412.87682899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11058 total energy-change (2. order) :-0.1363164E-01 (-0.1006349E-02) number of electron 674.0000010 magnetization 11.0836456 augmentation part 199.4412224 magnetization 8.6235018 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.578537 electrons x Angstroem Tr[quadrupol] -14419.320273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009792 eV added-field ion interaction -53.195869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84814E+00 rms(broyden)= 0.84810E+00 rms(prec ) = 0.96424E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0337 10.6629 2.3154 2.3154 2.1049 1.6429 1.6429 1.1421 1.1421 0.7461 0.7461 0.6554 0.6554 0.6201 0.6201 0.4019 0.4019 0.3839 0.2745 0.2745 0.1226 0.3172 0.2977 0.2657 0.2557 0.2366 0.1892 0.1949 0.2004 0.1716 0.0121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.44662069 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402995.54864296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.13941394 PAW double counting = 61888.85653532 -60265.33756353 entropy T*S EENTRO = -0.00787436 eigenvalues EBANDS = -2170.56171123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.89223316 eV energy without entropy = -412.88435880 energy(sigma->0) = -412.88960837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16409 total energy-change (2. order) :-0.1167523E+01 (-0.2213845E-01) number of electron 674.0000010 magnetization 9.2905017 augmentation part 199.4073391 magnetization 7.2619705 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.639623 electrons x Angstroem Tr[quadrupol] -14420.631185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011969 eV added-field ion interaction -60.721046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88397E+00 rms(broyden)= 0.88396E+00 rms(prec ) = 0.10574E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0849 12.2884 2.5968 2.5968 2.0112 1.5581 1.5581 1.1238 1.1238 0.7437 0.7437 0.6008 0.6008 0.6473 0.6473 0.6065 0.6065 0.4006 0.4006 0.3564 0.1226 0.0120 0.3066 0.2867 0.2659 0.2525 0.2368 0.1892 0.1952 0.1716 0.1912 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.91926645 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403025.34181351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61936776 PAW double counting = 61914.58574930 -60291.21682294 entropy T*S EENTRO = -0.00268200 eigenvalues EBANDS = -2133.74381049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.05975646 eV energy without entropy = -414.05707446 energy(sigma->0) = -414.05886246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15734 total energy-change (2. order) :-0.2773795E+00 (-0.1713828E-01) number of electron 674.0000010 magnetization 7.6617396 augmentation part 199.4788744 magnetization 5.8551836 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.747183 electrons x Angstroem Tr[quadrupol] -14421.590654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016332 eV added-field ion interaction -70.931942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76570E+00 rms(broyden)= 0.76562E+00 rms(prec ) = 0.92270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1134 13.5570 2.7515 2.7515 1.9960 1.4875 1.4875 1.1152 1.1152 0.7446 0.7446 0.7410 0.7410 0.6780 0.6780 0.6195 0.6195 0.4008 0.4008 0.3601 0.0120 0.1226 0.3048 0.2948 0.2653 0.2533 0.2367 0.1892 0.1950 0.2017 0.1716 0.1969 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.70400744 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403047.14887244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59725159 PAW double counting = 61931.77044753 -60308.67523908 entropy T*S EENTRO = 0.01299930 eigenvalues EBANDS = -2101.71871925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33713594 eV energy without entropy = -414.35013524 energy(sigma->0) = -414.34146904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15002 total energy-change (2. order) :-0.5119271E+00 (-0.1138355E-01) number of electron 674.0000010 magnetization 5.9008820 augmentation part 199.5210469 magnetization 4.2471667 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.866925 electrons x Angstroem Tr[quadrupol] -14422.438664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021987 eV added-field ion interaction -79.712839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66836E+00 rms(broyden)= 0.66833E+00 rms(prec ) = 0.80069E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 14.9602 2.9042 2.9042 2.0865 1.4199 1.4199 1.1037 1.1037 0.8739 0.8739 0.7462 0.7462 0.7153 0.7153 0.6406 0.6406 0.4011 0.4011 0.3819 0.0120 0.1226 0.3068 0.3068 0.2448 0.2448 0.2654 0.2567 0.2366 0.1717 0.1892 0.1959 0.1936 0.1936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1273.91745552 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403061.81807963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17435986 PAW double counting = 61921.97816267 -60299.06808569 entropy T*S EENTRO = 0.02166857 eigenvalues EBANDS = -2078.17553331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.84906304 eV energy without entropy = -414.87073162 energy(sigma->0) = -414.85628590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15746 total energy-change (2. order) :-0.4703897E+00 (-0.1768441E-01) number of electron 674.0000010 magnetization 5.0457760 augmentation part 199.5624035 magnetization 3.6333556 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.998987 electrons x Angstroem Tr[quadrupol] -14423.034608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029196 eV added-field ion interaction -91.855714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60365E+00 rms(broyden)= 0.60365E+00 rms(prec ) = 0.70745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1800 16.0487 3.0254 3.0254 2.1851 1.4720 1.4720 1.0437 1.0437 0.9950 0.9950 0.7473 0.7473 0.7608 0.7608 0.6840 0.6265 0.4007 0.4007 0.4394 0.0120 0.1226 0.3120 0.3120 0.2907 0.2907 0.2651 0.2520 0.2371 0.2103 0.2103 0.1892 0.1951 0.1716 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1261.76737206 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403071.12366364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66827429 PAW double counting = 61886.18856036 -60263.45475958 entropy T*S EENTRO = 0.01768035 eigenvalues EBANDS = -2056.50390550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31945271 eV energy without entropy = -415.33713306 energy(sigma->0) = -415.32534616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16106 total energy-change (2. order) : 0.1069505E+00 (-0.9357534E-01) number of electron 674.0000010 magnetization 5.5221243 augmentation part 199.6270161 magnetization 4.2440546 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -1.088645 electrons x Angstroem Tr[quadrupol] -14422.991167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034671 eV added-field ion interaction -100.099664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56360E+00 rms(broyden)= 0.56359E+00 rms(prec ) = 0.63919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1593 16.0117 3.0695 3.0695 2.1653 1.5154 1.5154 1.0482 1.0482 1.0063 1.0063 0.7478 0.7478 0.7663 0.7663 0.6947 0.6042 0.4002 0.4002 0.3975 0.3975 0.3704 0.0120 0.1226 0.2981 0.2981 0.2650 0.2527 0.2367 0.2087 0.2087 0.1892 0.1950 0.2010 0.1716 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1253.51794627 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403064.34565608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.22092805 PAW double counting = 61858.88195954 -60236.43789251 entropy T*S EENTRO = 0.01554706 eigenvalues EBANDS = -2054.18632355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21250226 eV energy without entropy = -415.22804931 energy(sigma->0) = -415.21768461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14154 total energy-change (2. order) : 0.5649799E+00 (-0.8384615E-01) number of electron 674.0000010 magnetization 5.4117301 augmentation part 199.6450582 magnetization 4.0727741 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -1.090872 electrons x Angstroem Tr[quadrupol] -14422.653451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034813 eV added-field ion interaction -100.304495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57825E+00 rms(broyden)= 0.57824E+00 rms(prec ) = 0.65135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1368 16.0985 3.0343 3.0343 2.1692 1.5359 1.5359 1.0955 1.0955 0.9777 0.9777 0.7479 0.7479 0.7727 0.7727 0.6527 0.6527 0.4004 0.4004 0.4322 0.4322 0.1585 0.3536 0.1226 0.0120 0.3018 0.2899 0.2648 0.2527 0.2366 0.2154 0.2154 0.1892 0.1951 0.2096 0.1716 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1253.31297298 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403055.28648418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.11250824 PAW double counting = 61867.52513318 -60245.28542009 entropy T*S EENTRO = 0.01666103 eigenvalues EBANDS = -2062.16388249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.64752236 eV energy without entropy = -414.66418340 energy(sigma->0) = -414.65307604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11018 total energy-change (2. order) :-0.9423969E-01 (-0.2100122E-02) number of electron 674.0000010 magnetization 5.3521876 augmentation part 199.6424630 magnetization 4.0278673 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -1.097878 electrons x Angstroem Tr[quadrupol] -14422.866922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035262 eV added-field ion interaction -97.672986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58169E+00 rms(broyden)= 0.58169E+00 rms(prec ) = 0.65478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1388 16.6784 2.9846 2.9846 2.1803 1.5718 1.5718 1.1611 1.1611 0.9263 0.9263 0.7482 0.7482 0.7745 0.7745 0.5459 0.6713 0.5897 0.4807 0.4807 0.4006 0.4006 0.3479 0.0120 0.1226 0.3007 0.2953 0.2646 0.2527 0.2366 0.2201 0.2201 0.1892 0.1951 0.2088 0.1715 0.1684 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1255.94403375 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403055.85366595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.11333737 PAW double counting = 61866.62182561 -60244.38738084 entropy T*S EENTRO = 0.01631100 eigenvalues EBANDS = -2064.31721194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.74176205 eV energy without entropy = -414.75807305 energy(sigma->0) = -414.74719905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12096 total energy-change (2. order) :-0.2822051E+00 (-0.1325087E-01) number of electron 674.0000010 magnetization 5.5613926 augmentation part 199.6361802 magnetization 4.2603779 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -1.112796 electrons x Angstroem Tr[quadrupol] -14422.896643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036227 eV added-field ion interaction -99.000247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58335E+00 rms(broyden)= 0.58335E+00 rms(prec ) = 0.65935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1459 16.8664 2.9564 2.9564 2.1337 1.6219 1.6219 1.1432 1.2301 1.2301 0.8826 0.8826 0.7487 0.7487 0.7813 0.7813 0.6578 0.5924 0.5445 0.5445 0.4010 0.4010 0.0120 0.3679 0.1226 0.2980 0.2980 0.2994 0.2994 0.2645 0.2512 0.2367 0.2163 0.2163 0.1892 0.1951 0.2115 0.1716 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1254.61580808 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403058.25956945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.07863464 PAW double counting = 61871.81104213 -60249.56253288 entropy T*S EENTRO = 0.01623298 eigenvalues EBANDS = -2060.84457162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02396715 eV energy without entropy = -415.04020013 energy(sigma->0) = -415.02937814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11863 total energy-change (2. order) :-0.7331169E-01 (-0.3342479E-02) number of electron 674.0000010 magnetization 5.6189205 augmentation part 199.6315168 magnetization 4.3032435 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -1.121969 electrons x Angstroem Tr[quadrupol] -14423.119536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036826 eV added-field ion interaction -96.468752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60015E+00 rms(broyden)= 0.60015E+00 rms(prec ) = 0.67671E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1303 16.9647 2.9330 2.9330 2.1170 1.4011 1.6312 1.6312 1.2505 1.2505 0.8721 0.8721 0.7489 0.7489 0.7841 0.7841 0.6541 0.5953 0.5579 0.5579 0.4011 0.4011 0.0120 0.3696 0.1226 0.3144 0.3144 0.2995 0.2995 0.2646 0.2515 0.2367 0.2156 0.2156 0.2109 0.1892 0.1951 0.1716 0.1692 0.1407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1257.14670296 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403059.70242462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.07348827 PAW double counting = 61888.77570707 -60266.60030198 entropy T*S EENTRO = 0.01641110 eigenvalues EBANDS = -2061.92785059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.09727883 eV energy without entropy = -415.11368993 energy(sigma->0) = -415.10274920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11585 total energy-change (2. order) :-0.1040865E+00 (-0.3510557E-02) number of electron 674.0000010 magnetization 5.6473945 augmentation part 199.6313545 magnetization 4.3305749 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -1.126958 electrons x Angstroem Tr[quadrupol] -14423.176954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037155 eV added-field ion interaction -96.897707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60740E+00 rms(broyden)= 0.60740E+00 rms(prec ) = 0.68340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1318 16.9075 3.0215 3.0215 2.0943 1.6753 1.6753 1.1036 1.1036 1.2367 1.2367 0.8757 0.8757 0.7486 0.7486 0.7999 0.7999 0.6263 0.6263 0.6227 0.6227 0.4009 0.4009 0.3914 0.0120 0.1226 0.3021 0.3021 0.3019 0.3019 0.2644 0.2499 0.2365 0.2188 0.2188 0.2156 0.1951 0.1892 0.1716 0.1831 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1256.71741979 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403060.94825155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.04648733 PAW double counting = 61899.50113634 -60277.37674917 entropy T*S EENTRO = 0.01667096 eigenvalues EBANDS = -2060.27906797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20136530 eV energy without entropy = -415.21803626 energy(sigma->0) = -415.20692229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14409 total energy-change (2. order) : 0.9664650E+00 (-0.1090665E+00) number of electron 674.0000010 magnetization 5.6280442 augmentation part 199.6390024 magnetization 4.2990863 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -1.118336 electrons x Angstroem Tr[quadrupol] -14423.026286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036588 eV added-field ion interaction -96.156437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62057E+00 rms(broyden)= 0.62056E+00 rms(prec ) = 0.69562E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1475 16.9193 3.1386 3.1386 2.0368 1.7122 1.7122 1.6925 1.6925 1.2261 1.2261 0.8697 0.8697 0.7485 0.7485 0.8107 0.8107 0.6486 0.6486 0.6229 0.6229 0.4009 0.4009 0.4079 0.0120 0.1226 0.3300 0.3300 0.3035 0.2915 0.2655 0.2203 0.2203 0.2546 0.2367 0.2242 0.2242 0.1951 0.1892 0.1716 0.1694 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1257.45925617 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403056.67986709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.34141565 PAW double counting = 61884.81386017 -60262.69904380 entropy T*S EENTRO = 0.01694550 eigenvalues EBANDS = -2064.60845583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.23490027 eV energy without entropy = -414.25184577 energy(sigma->0) = -414.24054877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15388 total energy-change (2. order) : 0.2250854E+01 (-0.1956399E+00) number of electron 674.0000010 magnetization 5.6354917 augmentation part 199.6497563 magnetization 4.2851679 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -1.098773 electrons x Angstroem Tr[quadrupol] -14422.818900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035319 eV added-field ion interaction -94.474376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63034E+00 rms(broyden)= 0.63031E+00 rms(prec ) = 0.70207E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1203 16.9193 3.1388 3.1388 2.0367 1.7132 1.7132 1.6925 1.6925 1.2261 1.2261 0.8697 0.8697 0.7485 0.7485 0.8107 0.8107 0.6486 0.6486 0.6229 0.6229 0.4009 0.4009 0.4079 0.0120 0.0009 0.1226 0.3300 0.3300 0.3035 0.2915 0.2203 0.2203 0.2655 0.2545 0.2367 0.2242 0.2242 0.1951 0.1892 0.1716 0.1694 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1259.14258631 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403052.09896415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.44507632 PAW double counting = 61862.36564961 -60240.25065695 entropy T*S EENTRO = 0.01684481 eigenvalues EBANDS = -2069.72557124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.98404632 eV energy without entropy = -412.00089113 energy(sigma->0) = -411.98966126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11744 total energy-change (2. order) :-0.1131388E+00 (-0.1598026E-02) number of electron 674.0000010 magnetization 5.5522390 augmentation part 199.6454518 magnetization 4.2066250 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -1.100429 electrons x Angstroem Tr[quadrupol] -14422.833902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035426 eV added-field ion interaction -94.616749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65021E+00 rms(broyden)= 0.65021E+00 rms(prec ) = 0.72027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1148 16.9649 3.1276 3.1276 1.9336 1.9336 1.9981 1.7480 1.7480 1.2400 1.2400 0.8723 0.8723 0.7485 0.7485 0.8135 0.8135 0.6415 0.6415 0.6120 0.6120 0.4009 0.4009 0.0120 0.3782 0.1226 0.3205 0.3205 0.1832 0.1832 0.3071 0.3071 0.2655 0.2581 0.2209 0.2209 0.2371 0.2281 0.2281 0.1951 0.1892 0.1716 0.1693 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1259.00010665 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403052.23425834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.39947331 PAW double counting = 61864.51081359 -60242.40074185 entropy T*S EENTRO = 0.01685857 eigenvalues EBANDS = -2069.51042602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.09718513 eV energy without entropy = -412.11404369 energy(sigma->0) = -412.10280465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15744 total energy-change (2. order) : 0.1528656E+01 (-0.5092899E-01) number of electron 674.0000010 magnetization 5.4589095 augmentation part 199.6573617 magnetization 4.1056390 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -1.083264 electrons x Angstroem Tr[quadrupol] -14422.692809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034329 eV added-field ion interaction -93.140813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66339E+00 rms(broyden)= 0.66339E+00 rms(prec ) = 0.73028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1287 17.4647 2.9955 2.9955 2.0639 2.0639 2.0268 1.8018 1.8018 1.2744 1.2744 0.8896 0.8896 0.7487 0.7487 0.8299 0.8299 0.6028 0.6028 0.6569 0.6569 0.6065 0.6065 0.4008 0.4008 0.4027 0.0120 0.1226 0.3243 0.3189 0.2977 0.2754 0.2754 0.2626 0.2197 0.2197 0.2458 0.2364 0.0936 0.2179 0.1951 0.1892 0.1716 0.1694 0.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1260.47713947 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403046.63041545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.26505399 PAW double counting = 61843.40845726 -60221.35004473 entropy T*S EENTRO = 0.01661094 eigenvalues EBANDS = -2075.87631935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.56852890 eV energy without entropy = -410.58513984 energy(sigma->0) = -410.57406588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15058 total energy-change (2. order) : 0.4224840E-01 (-0.3451393E-02) number of electron 674.0000010 magnetization 7.6925730 augmentation part 199.6779137 magnetization 6.3389791 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -1.077966 electrons x Angstroem Tr[quadrupol] -14422.597399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033994 eV added-field ion interaction -92.685337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68138E+00 rms(broyden)= 0.68138E+00 rms(prec ) = 0.74625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0722 14.7105 2.5217 2.5217 2.3107 2.3107 2.4935 1.4178 1.4178 0.9354 0.9354 0.7349 0.7349 0.8569 0.8569 0.6997 0.6997 0.7029 0.0109 0.4528 0.4528 0.4982 0.4982 0.0905 0.0989 0.3574 0.3376 0.2765 0.2765 0.2972 0.2972 0.2584 0.2414 0.2414 0.2393 0.1694 0.1711 0.1802 0.1973 0.1935 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1260.93295041 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403039.21437657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.12570859 PAW double counting = 61828.28793873 -60206.32880518 entropy T*S EENTRO = 0.01646588 eigenvalues EBANDS = -2083.46715132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52628050 eV energy without entropy = -410.54274638 energy(sigma->0) = -410.53176913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17830 total energy-change (2. order) : 0.1696447E+01 (-0.5123930E-01) number of electron 674.0000010 magnetization 6.6368564 augmentation part 199.7472103 magnetization 5.0920453 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.960221 electrons x Angstroem Tr[quadrupol] -14421.066062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026974 eV added-field ion interaction -82.561434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82721E+00 rms(broyden)= 0.82721E+00 rms(prec ) = 0.90221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0847 15.7978 2.6655 2.6655 2.6425 2.0851 2.0851 1.4653 1.4653 0.9389 0.9389 0.7716 0.7716 0.8853 0.8853 0.7028 0.7028 0.6995 0.0106 0.4172 0.4172 0.5148 0.5092 0.0902 0.0944 0.3602 0.3602 0.3072 0.3072 0.2977 0.2977 0.2563 0.2461 0.2461 0.2326 0.2386 0.1695 0.1709 0.1802 0.1970 0.1928 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1271.06387329 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402993.40562153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.73861578 PAW double counting = 61843.96617289 -60222.70583516 entropy T*S EENTRO = 0.02098392 eigenvalues EBANDS = -2137.62901217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.82983400 eV energy without entropy = -408.85081792 energy(sigma->0) = -408.83682864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16044 total energy-change (2. order) : 0.1783679E+01 (-0.2748405E-01) number of electron 674.0000010 magnetization 6.2025053 augmentation part 199.7707150 magnetization 4.7041491 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.963642 electrons x Angstroem Tr[quadrupol] -14421.132001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027166 eV added-field ion interaction -82.855554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86530E+00 rms(broyden)= 0.86530E+00 rms(prec ) = 0.93374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0848 16.2031 2.7868 2.7868 2.7121 1.9911 1.9911 1.5394 1.5394 0.9354 0.9354 0.8140 0.8140 0.8732 0.8732 0.6988 0.6988 0.6918 0.4304 0.4304 0.0119 0.4953 0.4494 0.4494 0.0910 0.1100 0.3976 0.2296 0.2296 0.3212 0.3212 0.3024 0.3024 0.1694 0.1716 0.1803 0.1891 0.1954 0.2605 0.2435 0.2435 0.2125 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1270.76956155 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402988.76890698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.93288450 PAW double counting = 61808.85025930 -60187.64275075 entropy T*S EENTRO = 0.01820219 eigenvalues EBANDS = -2141.32639332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.04615455 eV energy without entropy = -407.06435674 energy(sigma->0) = -407.05222194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15455 total energy-change (2. order) : 0.7178689E+00 (-0.7890238E-02) number of electron 674.0000010 magnetization 6.4864864 augmentation part 199.7884659 magnetization 5.0111305 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.961168 electrons x Angstroem Tr[quadrupol] -14421.245826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027027 eV added-field ion interaction -74.039595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91136E+00 rms(broyden)= 0.91136E+00 rms(prec ) = 0.98938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1038 16.1169 2.9914 2.9914 2.8236 1.9608 1.9608 1.7098 1.7098 1.0417 1.0417 0.8532 0.8532 0.8547 0.8547 0.7002 0.7002 0.6115 0.6115 0.7348 0.0115 0.4407 0.4407 0.4974 0.4974 0.0911 0.1044 0.3780 0.3508 0.3112 0.3112 0.2691 0.2691 0.1694 0.1713 0.1802 0.2007 0.1947 0.1891 0.2705 0.2705 0.2422 0.2422 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1279.58565905 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402976.72003242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.32613440 PAW double counting = 61781.65104574 -60160.45749583 entropy T*S EENTRO = 0.01624020 eigenvalues EBANDS = -2161.85082578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.32828568 eV energy without entropy = -406.34452588 energy(sigma->0) = -406.33369908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17282 total energy-change (2. order) : 0.1604796E+01 (-0.2590751E-01) number of electron 674.0000010 magnetization 6.3841200 augmentation part 199.8084628 magnetization 4.8881393 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.898002 electrons x Angstroem Tr[quadrupol] -14420.271960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023591 eV added-field ion interaction -66.494578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98434E+00 rms(broyden)= 0.98434E+00 rms(prec ) = 0.10729E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1035 15.8628 3.0641 3.0641 2.5576 2.0747 2.0747 1.8726 1.8726 1.1262 1.1262 0.8883 0.8883 0.9056 0.8178 0.8178 0.7364 0.7364 0.6703 0.6703 0.4478 0.4478 0.0116 0.5215 0.4689 0.4197 0.0905 0.1020 0.3692 0.3213 0.3213 0.3094 0.2598 0.2598 0.2819 0.1694 0.1713 0.1802 0.2019 0.1947 0.1891 0.2649 0.2421 0.2421 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.13411196 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402947.35429674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.29632382 PAW double counting = 61744.57069525 -60123.35252996 entropy T*S EENTRO = 0.01706153 eigenvalues EBANDS = -2198.15584423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.72348941 eV energy without entropy = -404.74055094 energy(sigma->0) = -404.72917658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17322 total energy-change (2. order) : 0.2312146E+01 (-0.3258913E-01) number of electron 674.0000010 magnetization 6.3633518 augmentation part 199.8216193 magnetization 4.8726099 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.839072 electrons x Angstroem Tr[quadrupol] -14419.418813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020597 eV added-field ion interaction -59.627496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10634E+01 rms(broyden)= 0.10634E+01 rms(prec ) = 0.11540E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9026 6.0505 2.9767 2.9767 3.1455 3.1455 1.7542 1.7542 1.7807 0.7448 0.7448 0.8353 0.8353 0.7547 0.7547 0.5662 0.5662 0.5696 0.5696 0.5508 0.0165 0.4117 0.4117 0.1062 0.1233 0.3570 0.3224 0.3224 0.1552 0.3173 0.1694 0.1802 0.1749 0.1958 0.2111 0.2864 0.2532 0.2532 0.2710 0.2541 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.00418897 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402920.71032249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.90812655 PAW double counting = 61715.31108063 -60094.10649215 entropy T*S EENTRO = 0.01654358 eigenvalues EBANDS = -2230.95545786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.41134381 eV energy without entropy = -402.42788739 energy(sigma->0) = -402.41685834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16682 total energy-change (2. order) : 0.9087652E+00 (-0.1102609E-01) number of electron 674.0000010 magnetization 5.2542019 augmentation part 199.8172489 magnetization 3.7342604 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.818641 electrons x Angstroem Tr[quadrupol] -14418.946738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019606 eV added-field ion interaction -58.175595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11432E+01 rms(broyden)= 0.11432E+01 rms(prec ) = 0.12377E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9692 8.6320 2.9748 2.9748 3.1965 3.1965 1.8578 1.8578 1.7984 0.9536 0.9536 0.7716 0.7716 0.7679 0.7679 0.5661 0.5661 0.5894 0.5894 0.5383 0.5383 0.0181 0.3776 0.3776 0.3645 0.3534 0.1155 0.1570 0.1570 0.2952 0.2952 0.1693 0.1762 0.1779 0.1973 0.1973 0.2165 0.2165 0.2766 0.2341 0.2538 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.45708076 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402907.45591279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.42796663 PAW double counting = 61707.15168255 -60085.97911815 entropy T*S EENTRO = 0.01538546 eigenvalues EBANDS = -2245.24065202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.50257860 eV energy without entropy = -401.51796406 energy(sigma->0) = -401.50770709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16704 total energy-change (2. order) : 0.1393958E+01 (-0.1028707E-01) number of electron 674.0000010 magnetization 4.9180749 augmentation part 199.8182421 magnetization 3.5251833 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.896582 electrons x Angstroem Tr[quadrupol] -14419.262780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023517 eV added-field ion interaction -63.714354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11840E+01 rms(broyden)= 0.11840E+01 rms(prec ) = 0.12945E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9874 8.7399 3.5987 3.5987 3.0134 3.0134 1.9158 1.9158 1.6399 1.1414 1.1414 0.7612 0.7612 0.7507 0.7507 0.5783 0.5783 0.6346 0.5626 0.5626 0.5613 0.0177 0.3990 0.3990 0.4126 0.1075 0.3486 0.1423 0.1423 0.2388 0.2388 0.3037 0.2860 0.2860 0.2818 0.2536 0.2347 0.2351 0.2020 0.1693 0.1807 0.1956 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.91441080 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402913.39311602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.70362814 PAW double counting = 61701.17883426 -60080.01089253 entropy T*S EENTRO = 0.01167398 eigenvalues EBANDS = -2233.63414807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.10862048 eV energy without entropy = -400.12029446 energy(sigma->0) = -400.11251180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15704 total energy-change (2. order) : 0.4951928E+00 (-0.4778565E-02) number of electron 674.0000010 magnetization 4.8877657 augmentation part 199.8189380 magnetization 3.5515688 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.944401 electrons x Angstroem Tr[quadrupol] -14419.322047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026092 eV added-field ion interaction -67.112522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12212E+01 rms(broyden)= 0.12212E+01 rms(prec ) = 0.13411E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9934 7.8044 5.0730 3.6164 3.0390 3.0390 1.8988 1.8988 1.5032 1.2411 1.2411 0.7460 0.7460 0.7278 0.7278 0.7013 0.5849 0.5849 0.5895 0.5895 0.0168 0.5614 0.4814 0.0637 0.4347 0.4347 0.1197 0.3491 0.3333 0.3333 0.3135 0.3135 0.1623 0.1693 0.1741 0.1818 0.2029 0.1955 0.2780 0.2562 0.2562 0.2588 0.2342 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.51366691 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402914.29852421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.09259302 PAW double counting = 61712.85455262 -60091.71924895 entropy T*S EENTRO = 0.01012822 eigenvalues EBANDS = -2229.18758429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.61342772 eV energy without entropy = -399.62355594 energy(sigma->0) = -399.61680379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14802 total energy-change (2. order) :-0.1700442E+00 (-0.1924563E-02) number of electron 674.0000010 magnetization 4.6463753 augmentation part 199.8165951 magnetization 3.3271358 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.987637 electrons x Angstroem Tr[quadrupol] -14419.395641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028536 eV added-field ion interaction -70.185047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12403E+01 rms(broyden)= 0.12403E+01 rms(prec ) = 0.13691E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0315 7.5199 7.5199 3.3406 2.9943 2.9943 1.9493 1.9493 1.4309 1.2774 1.2774 0.8002 0.8002 0.8200 0.6829 0.6829 0.6722 0.6722 0.6004 0.6004 0.5950 0.0169 0.5458 0.4851 0.0780 0.3812 0.3812 0.3649 0.3494 0.1195 0.2975 0.2975 0.2837 0.2837 0.2558 0.2558 0.2543 0.2390 0.2339 0.2008 0.1959 0.1611 0.1817 0.1693 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1283.43869808 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402917.13887472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.94261846 PAW double counting = 61733.78046141 -60112.67087467 entropy T*S EENTRO = 0.00975886 eigenvalues EBANDS = -2223.26624825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.78347187 eV energy without entropy = -399.79323074 energy(sigma->0) = -399.78672483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15342 total energy-change (2. order) : 0.5044927E-01 (-0.3033865E-02) number of electron 674.0000010 magnetization 4.6907766 augmentation part 199.8154175 magnetization 3.4206042 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -1.054080 electrons x Angstroem Tr[quadrupol] -14419.557254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032505 eV added-field ion interaction -74.906769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12604E+01 rms(broyden)= 0.12604E+01 rms(prec ) = 0.14038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9408 5.6596 5.6596 2.9275 2.9275 2.1376 2.1376 1.7846 1.2749 1.2749 0.8826 0.8826 0.7069 0.7069 0.7587 0.5617 0.5617 0.5908 0.5908 0.0121 0.4614 0.4614 0.4493 0.3616 0.3616 0.1092 0.1421 0.3117 0.2934 0.2636 0.2636 0.1645 0.1692 0.1817 0.1945 0.1945 0.2063 0.2698 0.2482 0.2482 0.2371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1278.71300825 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402922.77075990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.01912904 PAW double counting = 61750.48348063 -60129.38061563 entropy T*S EENTRO = 0.00888158 eigenvalues EBANDS = -2212.92713554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.73302261 eV energy without entropy = -399.74190418 energy(sigma->0) = -399.73598313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13361 total energy-change (2. order) :-0.2981413E+00 (-0.5245498E-03) number of electron 674.0000010 magnetization 4.1889562 augmentation part 199.8051427 magnetization 2.9170794 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.086805 electrons x Angstroem Tr[quadrupol] -14419.481599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034554 eV added-field ion interaction -83.717472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12450E+01 rms(broyden)= 0.12450E+01 rms(prec ) = 0.13854E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9546 5.8673 5.8673 2.8397 2.8397 2.3514 2.3514 1.8706 1.2912 1.2912 0.8603 0.8603 0.8310 0.8310 0.6893 0.6893 0.5482 0.5482 0.0118 0.5489 0.5489 0.3767 0.3767 0.0670 0.4453 0.4453 0.1295 0.3464 0.3464 0.1692 0.1705 0.1777 0.1848 0.2017 0.3236 0.3101 0.2295 0.2745 0.2745 0.2398 0.2558 0.2558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1269.90025526 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402930.24950938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.82343061 PAW double counting = 61763.14345035 -60142.02004034 entropy T*S EENTRO = 0.00895924 eigenvalues EBANDS = -2196.75869865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.03116394 eV energy without entropy = -400.04012319 energy(sigma->0) = -400.03415036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15001 total energy-change (2. order) : 0.5629058E+00 (-0.4249960E-02) number of electron 674.0000010 magnetization 3.7054934 augmentation part 199.8060932 magnetization 2.5165341 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.148713 electrons x Angstroem Tr[quadrupol] -14419.666680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038603 eV added-field ion interaction -88.486344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12728E+01 rms(broyden)= 0.12728E+01 rms(prec ) = 0.14265E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9879 6.3164 6.3164 2.7738 2.7738 2.7462 2.7462 1.8525 1.4034 1.4034 0.8552 0.8552 0.9353 0.9353 0.7463 0.6213 0.6213 0.5393 0.5393 0.0119 0.4339 0.4339 0.4960 0.4617 0.4617 0.0755 0.3631 0.3631 0.1303 0.3156 0.3156 0.1875 0.1875 0.1803 0.1702 0.1693 0.2120 0.2857 0.2765 0.2558 0.2558 0.2294 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1265.12733425 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402935.82181457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.35553540 PAW double counting = 61763.69862773 -60142.58337027 entropy T*S EENTRO = 0.00763373 eigenvalues EBANDS = -2186.37319341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.46825818 eV energy without entropy = -399.47589191 energy(sigma->0) = -399.47080276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15569 total energy-change (2. order) : 0.2944482E+00 (-0.4458430E-02) number of electron 674.0000010 magnetization 3.3526579 augmentation part 199.7969038 magnetization 2.2517445 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -1.238691 electrons x Angstroem Tr[quadrupol] -14420.856342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.044887 eV added-field ion interaction -80.634327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12902E+01 rms(broyden)= 0.12902E+01 rms(prec ) = 0.14463E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0245 6.9980 6.9980 2.8084 2.8084 2.7516 2.7516 1.7697 1.4636 1.4636 1.1738 1.1738 0.8531 0.8531 0.8484 0.7162 0.7162 0.5132 0.5132 0.0118 0.5239 0.5239 0.4209 0.4209 0.4505 0.0765 0.3706 0.3706 0.1302 0.3158 0.3158 0.1693 0.1706 0.1775 0.1847 0.2016 0.3001 0.2801 0.2294 0.2411 0.2411 0.2549 0.2549 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1272.97306761 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402950.37478139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.69267418 PAW double counting = 61777.00432620 -60155.89916808 entropy T*S EENTRO = 0.00679275 eigenvalues EBANDS = -2179.69771021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.17380997 eV energy without entropy = -399.18060272 energy(sigma->0) = -399.17607422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16896 total energy-change (2. order) : 0.3279119E+00 (-0.1142624E-01) number of electron 674.0000010 magnetization 3.3931724 augmentation part 199.7728437 magnetization 2.3864968 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -1.418563 electrons x Angstroem Tr[quadrupol] -14421.666672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.058870 eV added-field ion interaction -96.575803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13071E+01 rms(broyden)= 0.13071E+01 rms(prec ) = 0.14860E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0565 7.8658 7.8658 2.8766 2.8766 2.7594 2.7594 1.6663 1.6663 1.3078 1.2272 1.2272 0.8633 0.8633 0.8464 0.7829 0.7829 0.5433 0.5433 0.0123 0.5251 0.5065 0.5065 0.4254 0.3808 0.3808 0.3963 0.1489 0.1489 0.2432 0.2432 0.1766 0.1766 0.1710 0.1693 0.1843 0.1990 0.3159 0.3159 0.2274 0.2744 0.2744 0.2642 0.2567 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1257.01760823 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402980.39582553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.27692074 PAW double counting = 61813.95166450 -60192.87010608 entropy T*S EENTRO = 0.00685485 eigenvalues EBANDS = -2133.95400374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.84589807 eV energy without entropy = -398.85275292 energy(sigma->0) = -398.84818302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15751 total energy-change (2. order) :-0.3695553E-01 (-0.3069804E-02) number of electron 674.0000010 magnetization 3.3724156 augmentation part 199.7494150 magnetization 2.3646494 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -1.528501 electrons x Angstroem Tr[quadrupol] -14422.438537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.068349 eV added-field ion interaction -104.060336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12889E+01 rms(broyden)= 0.12889E+01 rms(prec ) = 0.14748E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0699 7.7030 7.7030 2.8564 2.8564 2.5427 2.5427 1.5385 1.5385 1.1586 1.1586 0.8977 0.8977 0.7653 0.7653 0.7307 0.6331 0.5093 0.5093 0.0132 0.4836 0.0623 0.3786 0.3786 0.1671 0.1671 0.4008 0.1393 0.3479 0.3127 0.3127 0.1707 0.1833 0.1821 0.2093 0.2309 0.2897 0.2778 0.2778 0.2603 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1249.52359728 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403004.07208794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.50335703 PAW double counting = 61846.74931897 -60225.67521111 entropy T*S EENTRO = 0.00705017 eigenvalues EBANDS = -2103.03986696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.88285360 eV energy without entropy = -398.88990377 energy(sigma->0) = -398.88520366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13884 total energy-change (2. order) :-0.1634239E-01 (-0.7316952E-03) number of electron 674.0000010 magnetization 3.1711876 augmentation part 199.7514964 magnetization 2.1587851 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -1.567340 electrons x Angstroem Tr[quadrupol] -14422.741084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.071866 eV added-field ion interaction -106.704537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12719E+01 rms(broyden)= 0.12719E+01 rms(prec ) = 0.14517E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0646 7.7077 7.7077 2.8480 2.8480 2.6128 2.6128 1.5440 1.5440 1.1823 1.1823 0.9145 0.9145 0.8150 0.8150 0.7254 0.6603 0.5162 0.5162 0.0120 0.4783 0.4783 0.2964 0.2964 0.0738 0.4058 0.3444 0.3444 0.1395 0.3258 0.1707 0.1793 0.1886 0.1886 0.2032 0.2475 0.2475 0.2873 0.2873 0.2684 0.2776 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1246.87587861 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403012.70936341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.55718371 PAW double counting = 61851.76828605 -60230.67670000 entropy T*S EENTRO = 0.00708378 eigenvalues EBANDS = -2091.84255370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.89919599 eV energy without entropy = -398.90627977 energy(sigma->0) = -398.90155725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12423 total energy-change (2. order) : 0.3851405E-01 (-0.3701015E-03) number of electron 674.0000010 magnetization 2.7715234 augmentation part 199.7516449 magnetization 1.7786073 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -1.599989 electrons x Angstroem Tr[quadrupol] -14423.063229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.074891 eV added-field ion interaction -108.927255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12623E+01 rms(broyden)= 0.12623E+01 rms(prec ) = 0.14445E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0679 7.8053 7.8053 2.8350 2.8350 2.7633 2.7633 1.5667 1.5667 1.2738 1.2738 0.9401 0.9401 0.7725 0.7725 0.7227 0.6601 0.5370 0.5370 0.5638 0.0129 0.4851 0.3436 0.3436 0.0663 0.3831 0.3831 0.1372 0.3598 0.3481 0.2237 0.2237 0.1706 0.1799 0.1799 0.2127 0.2127 0.3079 0.2447 0.2874 0.2708 0.2708 0.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1244.65013501 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403020.83903814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.67259912 PAW double counting = 61847.43137175 -60226.32227067 entropy T*S EENTRO = 0.00712551 eigenvalues EBANDS = -2081.58159349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.86068194 eV energy without entropy = -398.86780745 energy(sigma->0) = -398.86305711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13428 total energy-change (2. order) : 0.2097689E+00 (-0.1255058E-02) number of electron 674.0000010 magnetization 2.8032481 augmentation part 199.7556650 magnetization 1.8714384 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -1.643574 electrons x Angstroem Tr[quadrupol] -14423.413274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.079027 eV added-field ion interaction -111.894550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12624E+01 rms(broyden)= 0.12624E+01 rms(prec ) = 0.14513E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0661 7.4793 7.4793 3.5414 3.5414 2.6982 2.6982 1.5558 1.5558 1.3147 1.3147 0.8943 0.8943 0.7781 0.7781 0.7106 0.7106 0.6890 0.4967 0.4967 0.5358 0.5358 0.0294 0.0144 0.4235 0.3553 0.3553 0.3669 0.1628 0.1628 0.3303 0.1674 0.1717 0.1717 0.1797 0.1917 0.2121 0.2121 0.3065 0.2425 0.2636 0.2636 0.2846 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1241.67870455 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403028.97605684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.96578951 PAW double counting = 61839.81779187 -60218.70589947 entropy T*S EENTRO = 0.00727728 eigenvalues EBANDS = -2070.55950889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.65091301 eV energy without entropy = -398.65819029 energy(sigma->0) = -398.65333877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11487 total energy-change (2. order) :-0.1372087E+00 (-0.2871831E-03) number of electron 674.0000010 magnetization 2.9236473 augmentation part 199.7527917 magnetization 1.9873473 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -1.670909 electrons x Angstroem Tr[quadrupol] -14423.653771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.081678 eV added-field ion interaction -113.755489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12614E+01 rms(broyden)= 0.12614E+01 rms(prec ) = 0.14528E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1264 9.1166 9.1166 3.2392 3.2392 2.6756 2.6756 1.7361 1.7361 1.2470 1.2470 0.9086 0.9086 0.8604 0.8604 0.7473 0.7473 0.6901 0.5608 0.5608 0.5198 0.5198 0.0116 0.0544 0.2745 0.2745 0.4476 0.3911 0.3769 0.3769 0.1269 0.3227 0.3008 0.2852 0.2760 0.2682 0.2527 0.2527 0.2291 0.2111 0.1964 0.1704 0.1793 0.1793 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1239.81511431 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403035.86838581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.90413523 PAW double counting = 61848.38577459 -60227.27502798 entropy T*S EENTRO = 0.00734465 eigenvalues EBANDS = -2061.87806563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.78812169 eV energy without entropy = -398.79546633 energy(sigma->0) = -398.79056990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15945 total energy-change (2. order) :-0.5578277E+00 (-0.3562989E-02) number of electron 674.0000010 magnetization 1.9560312 augmentation part 199.6372492 magnetization 0.7926279 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -1.773983 electrons x Angstroem Tr[quadrupol] -14424.408472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.092065 eV added-field ion interaction -120.772755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12873E+01 rms(broyden)= 0.12872E+01 rms(prec ) = 0.15072E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0590 9.4355 6.4410 2.7046 2.7046 2.5817 1.8768 1.8768 1.5043 1.5043 1.0447 0.7779 0.7779 0.0960 0.6705 0.6705 0.5336 0.5336 0.5815 0.5815 0.5705 0.0113 0.0461 0.0698 0.4609 0.3403 0.3403 0.4217 0.3478 0.3478 0.1695 0.1748 0.1814 0.1886 0.2074 0.2931 0.2931 0.2337 0.2493 0.2493 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1232.78746112 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403058.11346409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.65671064 PAW double counting = 61886.35429162 -60265.24569631 entropy T*S EENTRO = 0.00936576 eigenvalues EBANDS = -2032.91560710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.34594940 eV energy without entropy = -399.35531516 energy(sigma->0) = -399.34907132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16060 total energy-change (2. order) : 0.9565787E+00 (-0.6427189E-02) number of electron 674.0000010 magnetization 1.9022976 augmentation part 199.7571962 magnetization 1.1016104 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -1.731597 electrons x Angstroem Tr[quadrupol] -14423.849073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.087719 eV added-field ion interaction -117.887139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13023E+01 rms(broyden)= 0.13023E+01 rms(prec ) = 0.15077E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0436 9.4272 6.4392 2.7348 2.7348 2.6592 1.8927 1.8927 1.4897 1.4897 1.0641 0.7758 0.7758 0.6627 0.6627 0.5590 0.5590 0.0970 0.6051 0.5699 0.5699 0.0121 0.4624 0.0462 0.0672 0.4228 0.3848 0.3848 0.2590 0.2590 0.3098 0.3001 0.2852 0.2852 0.2659 0.2421 0.2364 0.1977 0.1695 0.1832 0.1781 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1235.67742401 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403038.13678907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.29583710 PAW double counting = 61845.45157306 -60224.38085537 entropy T*S EENTRO = 0.00890087 eigenvalues EBANDS = -2055.42645028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.38937070 eV energy without entropy = -398.39827158 energy(sigma->0) = -398.39233766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13948 total energy-change (2. order) :-0.3980177E+00 (-0.1233658E-02) number of electron 674.0000010 magnetization 1.8796894 augmentation part 199.5825151 magnetization 0.6921999 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -1.788094 electrons x Angstroem Tr[quadrupol] -14424.331173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.093536 eV added-field ion interaction -121.733436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13605E+01 rms(broyden)= 0.13604E+01 rms(prec ) = 0.15967E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0899 12.0472 6.5919 2.7291 2.7291 2.5068 1.8110 1.8110 1.4912 1.4912 1.1319 0.7641 0.7641 0.6175 0.6175 0.7092 0.7092 0.5913 0.5913 0.6021 0.2662 0.2662 0.0109 0.0254 0.4644 0.0702 0.4367 0.3805 0.3805 0.1302 0.3145 0.2980 0.2894 0.2777 0.2590 0.2476 0.2266 0.2266 0.1953 0.1685 0.1759 0.1799 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1231.82530987 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403051.97905312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.10744306 PAW double counting = 61865.95906110 -60244.88666218 entropy T*S EENTRO = 0.01196823 eigenvalues EBANDS = -2037.94644435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.78738843 eV energy without entropy = -398.79935666 energy(sigma->0) = -398.79137784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13653 total energy-change (2. order) : 0.1123458E+00 (-0.1355283E-02) number of electron 674.0000009 magnetization 2.1474986 augmentation part 199.3458795 magnetization 0.3802838 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -1.831138 electrons x Angstroem Tr[quadrupol] -14424.599644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.098093 eV added-field ion interaction -124.663879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17028E+01 rms(broyden)= 0.17027E+01 rms(prec ) = 0.19518E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0300 9.8858 7.0407 2.7472 2.7472 2.2836 1.8910 1.8910 1.5018 1.5018 1.1579 0.8070 0.8070 0.5843 0.5843 0.6740 0.6740 0.6011 0.6011 0.6282 0.0432 0.0171 0.2572 0.2572 0.4575 0.4372 0.0623 0.3707 0.3707 0.0998 0.3484 0.2803 0.2803 0.2959 0.2896 0.2679 0.2396 0.2449 0.1956 0.1694 0.1694 0.1725 0.1725 0.1809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1228.89030920 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403059.71189881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.34549095 PAW double counting = 61874.46025933 -60253.37422055 entropy T*S EENTRO = 0.03070526 eigenvalues EBANDS = -2027.43667703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.67504268 eV energy without entropy = -398.70574794 energy(sigma->0) = -398.68527776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14244 total energy-change (2. order) : 0.1387974E+00 (-0.1727568E-02) number of electron 674.0000010 magnetization 2.4619994 augmentation part 199.7507824 magnetization 1.6453146 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -1.749611 electrons x Angstroem Tr[quadrupol] -14424.060439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.089553 eV added-field ion interaction -119.113546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12844E+01 rms(broyden)= 0.12842E+01 rms(prec ) = 0.14860E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0027 9.6884 6.4098 2.7295 2.7295 2.3690 1.9216 1.9216 1.4994 1.4994 1.2113 0.8374 0.8374 0.6923 0.6923 0.6200 0.6200 0.6911 0.6292 0.6292 0.0480 0.0075 0.4811 0.0397 0.2373 0.2373 0.4289 0.3710 0.3710 0.3559 0.1668 0.1668 0.1679 0.1679 0.1689 0.1814 0.1814 0.1939 0.3018 0.2962 0.2942 0.2788 0.2607 0.2432 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1234.44918211 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403044.99914323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.22243831 PAW double counting = 61857.70662970 -60236.61128241 entropy T*S EENTRO = 0.01060816 eigenvalues EBANDS = -2047.43566688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.53624527 eV energy without entropy = -398.54685342 energy(sigma->0) = -398.53978132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13443 total energy-change (2. order) :-0.4947582E+00 (-0.1544000E-02) number of electron 674.0000010 magnetization 3.1299221 augmentation part 199.5092938 magnetization 1.7339861 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -1.779780 electrons x Angstroem Tr[quadrupol] -14424.192232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.092668 eV added-field ion interaction -121.167430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14243E+01 rms(broyden)= 0.14243E+01 rms(prec ) = 0.16692E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7700 2.7495 2.7495 2.6899 2.6899 2.1805 1.5307 1.5307 1.1957 1.0717 1.0717 0.6702 0.6702 0.6898 0.6898 0.7314 0.7314 0.5954 0.5954 0.5273 0.5273 0.0029 0.0253 0.4597 0.4281 0.1158 0.3932 0.3723 0.2993 0.2993 0.1617 0.1704 0.1807 0.1786 0.3065 0.2116 0.2315 0.2865 0.2682 0.2682 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1232.39218327 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403051.76418469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.89543602 PAW double counting = 61875.82654613 -60254.71146573 entropy T*S EENTRO = 0.01533371 eigenvalues EBANDS = -2038.80584112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.03100344 eV energy without entropy = -399.04633715 energy(sigma->0) = -399.03611468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.2569892E+01 (-0.7589606E+00) number of electron 674.0000010 magnetization 3.1887474 augmentation part 201.0838875 magnetization 2.6835135 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.787253 electrons x Angstroem Tr[quadrupol] -14407.970489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018131 eV added-field ion interaction 46.549619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15215E+01 rms(broyden)= 0.15197E+01 rms(prec ) = 0.16522E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7544 2.7689 2.7689 2.7365 2.7365 2.1086 1.5421 1.5421 1.1958 1.0615 1.0615 0.6885 0.6885 0.7100 0.7100 0.7383 0.7383 0.5381 0.5381 0.5782 0.5782 0.0045 0.0045 0.0251 0.4651 0.1158 0.3976 0.3976 0.3813 0.1612 0.1705 0.1807 0.1788 0.2985 0.2985 0.3056 0.2106 0.2312 0.2851 0.2690 0.2690 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.18376976 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402578.70691286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.11340162 PAW double counting = 61195.27301040 -59573.92279219 entropy T*S EENTRO = -0.00322506 eigenvalues EBANDS = -2681.65913574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.60089510 eV energy without entropy = -401.59767005 energy(sigma->0) = -401.59982008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17229 total energy-change (2. order) :-0.1147777E+01 (-0.7620014E-02) number of electron 674.0000010 magnetization 3.2192132 augmentation part 201.0407481 magnetization 2.6917995 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.761489 electrons x Angstroem Tr[quadrupol] -14407.996951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016964 eV added-field ion interaction 42.754194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14891E+01 rms(broyden)= 0.14890E+01 rms(prec ) = 0.16127E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7401 2.7826 2.7826 2.7536 2.7536 2.1107 1.5453 1.5453 1.2072 1.0554 1.0554 0.6884 0.6884 0.7134 0.7134 0.7369 0.7369 0.5473 0.5473 0.5733 0.5733 0.0363 0.0363 0.0045 0.0253 0.4645 0.3980 0.3980 0.3798 0.1289 0.2963 0.2963 0.1585 0.3070 0.1706 0.1806 0.1787 0.2108 0.2303 0.2850 0.2695 0.2695 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.38951201 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402583.57201587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.79436588 PAW double counting = 61206.38964288 -59585.04417181 entropy T*S EENTRO = -0.00436131 eigenvalues EBANDS = -2672.82263290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.74867217 eV energy without entropy = -402.74431086 energy(sigma->0) = -402.74721840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12964 total energy-change (2. order) :-0.7588411E-01 (-0.4743857E-03) number of electron 674.0000010 magnetization 3.1650060 augmentation part 201.0308454 magnetization 2.6200030 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.742726 electrons x Angstroem Tr[quadrupol] -14408.006635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016138 eV added-field ion interaction 39.484738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14684E+01 rms(broyden)= 0.14684E+01 rms(prec ) = 0.15902E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7333 2.7926 2.7926 2.7640 2.7640 2.1183 1.5391 1.5391 1.2098 1.0454 1.0454 0.6946 0.6946 0.7216 0.7216 0.7342 0.7342 0.1527 0.1527 0.5504 0.5504 0.5680 0.5680 0.0044 0.0258 0.4640 0.3987 0.3905 0.3905 0.1195 0.2984 0.2984 0.1620 0.1639 0.1699 0.1792 0.1854 0.2145 0.2351 0.3003 0.2846 0.2491 0.2710 0.2737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.12088094 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402586.95331281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.63018942 PAW double counting = 61209.34173991 -59587.99672789 entropy T*S EENTRO = -0.00437470 eigenvalues EBANDS = -2666.08394012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.82455628 eV energy without entropy = -402.82018158 energy(sigma->0) = -402.82309805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15619 total energy-change (2. order) :-0.1258077E+00 (-0.2590197E-02) number of electron 674.0000010 magnetization 3.1694349 augmentation part 200.9290223 magnetization 2.4942886 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.671780 electrons x Angstroem Tr[quadrupol] -14408.611262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013202 eV added-field ion interaction 35.713103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13294E+01 rms(broyden)= 0.13293E+01 rms(prec ) = 0.14331E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7234 2.7850 2.7850 2.7553 2.7553 2.1494 1.5375 1.5375 1.2047 1.0390 1.0390 0.2546 0.7044 0.7044 0.7300 0.7300 0.7427 0.7427 0.5224 0.5224 0.5732 0.5732 0.2024 0.2024 0.0043 0.0254 0.4646 0.1250 0.1250 0.3988 0.3907 0.3907 0.3043 0.3043 0.1596 0.1705 0.1817 0.1791 0.2083 0.3005 0.2321 0.2846 0.2682 0.2682 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.35218230 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402602.85402532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.06276617 PAW double counting = 61229.75031272 -59608.40787642 entropy T*S EENTRO = -0.00502482 eigenvalues EBANDS = -2645.96968754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.95036394 eV energy without entropy = -402.94533912 energy(sigma->0) = -402.94868900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11186 total energy-change (2. order) : 0.2096856E-01 (-0.8986920E-04) number of electron 674.0000010 magnetization 4.4769771 augmentation part 200.9314013 magnetization 3.8015887 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.671168 electrons x Angstroem Tr[quadrupol] -14408.623437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013178 eV added-field ion interaction 35.680597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13321E+01 rms(broyden)= 0.13320E+01 rms(prec ) = 0.14360E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7012 2.5509 2.5509 2.4732 2.4732 1.5923 1.5092 1.5092 1.2459 1.0260 0.2446 0.2446 0.7174 0.7174 0.8029 0.8029 0.6280 0.6280 0.6197 0.0152 0.0129 0.5076 0.4900 0.4900 0.0743 0.2282 0.2282 0.4006 0.3534 0.3203 0.3203 0.1589 0.2020 0.2020 0.1799 0.1852 0.2474 0.2913 0.2680 0.2686 0.2686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.31970057 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402602.95415890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.07122811 PAW double counting = 61228.51228641 -59607.17522940 entropy T*S EENTRO = -0.00499591 eigenvalues EBANDS = -2645.81921522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.92939538 eV energy without entropy = -402.92439947 energy(sigma->0) = -402.92773007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17896 total energy-change (2. order) :-0.4290445E+01 (-0.5131917E-01) number of electron 674.0000009 magnetization 4.4783695 augmentation part 202.3409750 magnetization 3.4081227 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.172306 electrons x Angstroem Tr[quadrupol] -14403.975751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.040205 eV added-field ion interaction 62.322039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30004E+01 rms(broyden)= 0.29993E+01 rms(prec ) = 0.34621E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6843 2.5517 2.5517 2.5067 2.5067 1.5192 1.5192 1.5623 1.2424 1.0479 0.2031 0.8705 0.1668 0.7182 0.7182 0.7734 0.0683 0.5982 0.5982 0.6321 0.0114 0.0114 0.5125 0.4893 0.4893 0.0753 0.3972 0.2323 0.2323 0.3535 0.3174 0.3174 0.1555 0.2007 0.2007 0.1800 0.1849 0.2910 0.2478 0.2680 0.2680 0.2672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.93411505 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402486.07039428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.89873588 PAW double counting = 61093.87029083 -59472.60026427 entropy T*S EENTRO = -0.01240767 eigenvalues EBANDS = -2795.36090456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.21984004 eV energy without entropy = -407.20743237 energy(sigma->0) = -407.21570415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14956 total energy-change (2. order) : 0.1333153E+01 (-0.9628478E-03) number of electron 674.0000009 magnetization 4.2949081 augmentation part 202.3266650 magnetization 3.2305194 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.141589 electrons x Angstroem Tr[quadrupol] -14404.204360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038126 eV added-field ion interaction 60.689083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29782E+01 rms(broyden)= 0.29782E+01 rms(prec ) = 0.34386E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6813 2.5468 2.5468 2.5228 2.5228 1.6083 1.5165 1.5165 1.2552 1.0367 0.3193 0.3193 0.8620 0.7345 0.7345 0.7715 0.6407 0.6029 0.6029 0.4988 0.4906 0.4906 0.2246 0.2246 0.0074 0.0198 0.0639 0.1096 0.1096 0.3978 0.3532 0.3191 0.3191 0.1644 0.1792 0.1812 0.2256 0.2256 0.2913 0.2691 0.2691 0.2683 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.30323891 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402493.01605377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.57990815 PAW double counting = 61101.93755644 -59480.65659333 entropy T*S EENTRO = -0.01135316 eigenvalues EBANDS = -2786.14437914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.88668693 eV energy without entropy = -405.87533377 energy(sigma->0) = -405.88290254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15613 total energy-change (2. order) :-0.2487680E+00 (-0.1102100E-02) number of electron 674.0000009 magnetization 4.4078845 augmentation part 202.3174565 magnetization 3.4235886 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.158730 electrons x Angstroem Tr[quadrupol] -14403.923228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039279 eV added-field ion interaction 61.600334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29959E+01 rms(broyden)= 0.29959E+01 rms(prec ) = 0.34542E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6778 2.5721 2.5721 2.4954 2.4954 1.6026 1.5133 1.5133 1.2597 0.4736 1.0362 0.8641 0.7222 0.7222 0.8018 0.3057 0.3057 0.6353 0.6353 0.6281 0.5159 0.4757 0.4757 0.2343 0.2343 0.0124 0.0306 0.0306 0.0825 0.4087 0.3537 0.1678 0.1678 0.3183 0.3183 0.1806 0.1822 0.2236 0.2236 0.2921 0.2524 0.2719 0.2719 0.2683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.21333662 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402487.01531904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.83583937 PAW double counting = 61100.02542711 -59478.69637706 entropy T*S EENTRO = -0.01050991 eigenvalues EBANDS = -2793.60884097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.13545492 eV energy without entropy = -406.12494500 energy(sigma->0) = -406.13195161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14244 total energy-change (2. order) : 0.4820611E+00 (-0.6948398E-03) number of electron 674.0000009 magnetization 4.3549798 augmentation part 202.3208241 magnetization 3.3022584 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.158780 electrons x Angstroem Tr[quadrupol] -14403.903704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039283 eV added-field ion interaction 61.602975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29960E+01 rms(broyden)= 0.29960E+01 rms(prec ) = 0.34544E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6747 2.5756 2.5756 2.4762 2.4762 1.6104 1.5252 1.5252 1.2740 0.5423 1.0484 0.5142 0.5142 0.8704 0.7869 0.6737 0.6737 0.6568 0.6568 0.6341 0.5195 0.4753 0.4753 0.0265 0.0128 0.0206 0.2537 0.2537 0.4055 0.0758 0.0863 0.3523 0.3178 0.3178 0.1607 0.1607 0.1821 0.1797 0.2219 0.2219 0.2913 0.2721 0.2721 0.2545 0.2683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.21597349 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402486.72426786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.15943412 PAW double counting = 61097.11834694 -59475.80441217 entropy T*S EENTRO = -0.01127671 eigenvalues EBANDS = -2793.72818054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.65339378 eV energy without entropy = -405.64211707 energy(sigma->0) = -405.64963488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10838 total energy-change (2. order) :-0.1483776E+00 (-0.3832469E-04) number of electron 674.0000009 magnetization 2.5948894 augmentation part 202.3210348 magnetization 1.5666417 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.161902 electrons x Angstroem Tr[quadrupol] -14403.879652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039494 eV added-field ion interaction 61.768941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29983E+01 rms(broyden)= 0.29983E+01 rms(prec ) = 0.34570E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6494 2.3542 2.3542 1.7190 1.6519 1.6519 0.8863 0.8863 1.0772 1.0772 1.0515 1.0515 0.8745 0.7109 0.7109 0.3374 0.3374 0.6979 0.6979 0.4414 0.4414 0.5735 0.0115 0.0170 0.0335 0.4224 0.4224 0.1012 0.3494 0.3494 0.3259 0.1695 0.1758 0.1888 0.2120 0.2649 0.2649 0.2369 0.2886 0.2886 0.2706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.38172812 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402485.94087219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.11451381 PAW double counting = 61096.11534899 -59474.79575558 entropy T*S EENTRO = -0.01126918 eigenvalues EBANDS = -2794.78645436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.80177143 eV energy without entropy = -405.79050225 energy(sigma->0) = -405.79801504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.7137219E+01 (-0.1540587E+00) number of electron 674.0000009 magnetization 1.4745738 augmentation part 202.3074894 magnetization 1.3165337 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.203472 electrons x Angstroem Tr[quadrupol] -14403.862569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042371 eV added-field ion interaction 63.978925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30062E+01 rms(broyden)= 0.30062E+01 rms(prec ) = 0.34720E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6593 2.5057 2.5057 1.9744 1.5671 1.5671 0.9818 0.9818 1.0627 1.0627 1.0520 1.0520 0.8875 0.7948 0.7948 0.7159 0.6997 0.3116 0.3116 0.4695 0.4695 0.5551 0.0095 0.0206 0.0334 0.4419 0.4419 0.1070 0.3910 0.3109 0.3109 0.1790 0.1790 0.1726 0.1801 0.2141 0.3197 0.3197 0.2437 0.2623 0.2845 0.2845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.58883512 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402477.73853791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.36014292 PAW double counting = 61098.86706348 -59477.54376267 entropy T*S EENTRO = -0.00922953 eigenvalues EBANDS = -2807.58449120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.93899083 eV energy without entropy = -412.92976129 energy(sigma->0) = -412.93591431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17905 total energy-change (2. order) : 0.6761099E+00 (-0.2520754E-01) number of electron 674.0000009 magnetization 0.0149537 augmentation part 202.2670478 magnetization 0.3187147 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.106366 electrons x Angstroem Tr[quadrupol] -14404.490594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035809 eV added-field ion interaction 58.816561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29903E+01 rms(broyden)= 0.29903E+01 rms(prec ) = 0.34499E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6712 2.7600 2.7600 2.1001 1.5135 1.5135 1.0118 1.0118 1.1569 1.1569 1.0598 1.0598 0.8343 0.8343 0.8973 0.7008 0.7008 0.4875 0.4875 0.3213 0.3213 0.5564 0.0086 0.0258 0.0258 0.4446 0.4446 0.1128 0.3436 0.3436 0.3110 0.3110 0.1970 0.1970 0.1786 0.1786 0.1945 0.2027 0.3235 0.2918 0.2918 0.2543 0.2618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.43303309 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402492.08938300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.69479106 PAW double counting = 61109.28068795 -59487.92670102 entropy T*S EENTRO = -0.00856855 eigenvalues EBANDS = -2786.76772944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.26288095 eV energy without entropy = -412.25431240 energy(sigma->0) = -412.26002477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.6819653E+01 (-0.9358134E-01) number of electron 674.0000009 magnetization -0.3664524 augmentation part 202.0360342 magnetization -0.0100805 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.824594 electrons x Angstroem Tr[quadrupol] -14406.629084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019892 eV added-field ion interaction 43.837023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27869E+01 rms(broyden)= 0.27868E+01 rms(prec ) = 0.31922E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6653 3.1033 2.4315 2.2060 1.5798 1.5798 0.9994 0.9994 1.0945 1.0945 1.0339 1.0339 0.9346 0.9346 0.8968 0.7312 0.6695 0.3194 0.3194 0.4854 0.4854 0.5311 0.0100 0.0260 0.0260 0.4646 0.4646 0.0853 0.1320 0.3115 0.3115 0.3427 0.3427 0.2350 0.2350 0.1797 0.1797 0.1848 0.2034 0.3135 0.2894 0.2894 0.2533 0.2633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.46941213 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402545.84295660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.60320043 PAW double counting = 61102.43830665 -59481.11027419 entropy T*S EENTRO = -0.01361638 eigenvalues EBANDS = -2714.10828928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.44322826 eV energy without entropy = -405.42961188 energy(sigma->0) = -405.43868947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17228 total energy-change (2. order) : 0.1375942E+00 (-0.4630632E-02) number of electron 674.0000009 magnetization -0.3242554 augmentation part 201.5386586 magnetization 0.4107467 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.757296 electrons x Angstroem Tr[quadrupol] -14407.212836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016778 eV added-field ion interaction 40.259347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22475E+01 rms(broyden)= 0.22465E+01 rms(prec ) = 0.25276E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6500 3.0747 2.3301 2.3301 1.5838 1.5838 1.0609 1.0609 1.0511 1.0511 1.0490 1.0490 0.8938 0.8938 0.8976 0.7247 0.6718 0.3296 0.3296 0.4742 0.4742 0.5232 0.4660 0.4660 0.0047 0.0163 0.0308 0.0308 0.0865 0.1294 0.3124 0.3124 0.3408 0.3408 0.2345 0.2345 0.1789 0.1789 0.1858 0.2042 0.3152 0.2896 0.2896 0.2531 0.2608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.89485099 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402559.77766513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.90714488 PAW double counting = 61116.25914825 -59494.90082780 entropy T*S EENTRO = -0.00796538 eigenvalues EBANDS = -2695.80130883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.30563404 eV energy without entropy = -405.29766867 energy(sigma->0) = -405.30297892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14151 total energy-change (2. order) :-0.1600168E+00 (-0.5020385E-03) number of electron 674.0000009 magnetization -3.4420052 augmentation part 201.5277418 magnetization -2.7246020 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.743319 electrons x Angstroem Tr[quadrupol] -14407.327223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016164 eV added-field ion interaction 39.516292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22236E+01 rms(broyden)= 0.22236E+01 rms(prec ) = 0.25020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5878 2.0333 1.7908 1.7908 1.4835 1.4835 0.8521 0.8521 1.1117 0.8573 0.8573 0.9116 0.9116 0.8953 0.6600 0.6600 0.2766 0.2766 0.4890 0.4890 0.5068 0.5068 0.1371 0.1371 0.0042 0.0237 0.0331 0.3536 0.3536 0.1853 0.1853 0.3360 0.3130 0.2899 0.2537 0.2587 0.2166 0.2166 0.1633 0.1824 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.15240976 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402563.03200135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.54840653 PAW double counting = 61121.81377626 -59500.46761395 entropy T*S EENTRO = -0.00814511 eigenvalues EBANDS = -2691.59347195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.46565085 eV energy without entropy = -405.45750574 energy(sigma->0) = -405.46293581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.7469913E+01 (-0.3376756E+01) number of electron 674.0000010 magnetization 0.0727850 augmentation part 200.1867339 magnetization 0.9918132 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.182760 electrons x Angstroem Tr[quadrupol] -14416.964798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000977 eV added-field ion interaction -11.351748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10336E+01 rms(broyden)= 0.10295E+01 rms(prec ) = 0.10519E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5807 2.0116 1.8466 1.8466 1.4886 1.4886 0.7999 0.7999 1.0449 0.9845 0.9845 0.8628 0.8628 0.8641 0.6679 0.6679 0.3250 0.3250 0.5032 0.5032 0.5351 0.0361 0.4572 0.0082 0.0147 0.0794 0.0794 0.3594 0.3594 0.3308 0.3308 0.1873 0.1873 0.2921 0.1644 0.1844 0.1844 0.1776 0.2158 0.2452 0.2452 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.29955661 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402803.78950405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29337402 PAW double counting = 61386.58558192 -59764.88168831 entropy T*S EENTRO = 0.01859772 eigenvalues EBANDS = -2401.58247085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.93556397 eV energy without entropy = -412.95416169 energy(sigma->0) = -412.94176321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1152577E+01 (-0.2696931E+00) number of electron 674.0000010 magnetization 0.3748491 augmentation part 200.1607510 magnetization 0.8204617 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.374241 electrons x Angstroem Tr[quadrupol] -14418.097560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004097 eV added-field ion interaction -24.361737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72491E+00 rms(broyden)= 0.72442E+00 rms(prec ) = 0.73200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5718 1.9819 1.8374 1.8374 1.4802 1.4802 1.2760 0.7416 0.7416 0.8796 0.8796 0.9647 0.9647 0.9032 0.6738 0.6738 0.3671 0.3671 0.4911 0.4911 0.5305 0.0356 0.4494 0.0439 0.0439 0.0107 0.0535 0.0674 0.3536 0.3536 0.3360 0.3360 0.1856 0.1856 0.2917 0.2609 0.2453 0.2453 0.2408 0.1923 0.1718 0.1760 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.28644733 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402848.31503065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56780459 PAW double counting = 61507.36080153 -59885.94056506 entropy T*S EENTRO = 0.00465602 eigenvalues EBANDS = -2343.17324416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.08814143 eV energy without entropy = -414.09279745 energy(sigma->0) = -414.08969344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17819 total energy-change (2. order) :-0.3648595E+00 (-0.1162065E-01) number of electron 674.0000010 magnetization 0.5861630 augmentation part 200.1326521 magnetization 0.9628482 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.486711 electrons x Angstroem Tr[quadrupol] -14418.817312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006930 eV added-field ion interaction -34.587414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68258E+00 rms(broyden)= 0.68255E+00 rms(prec ) = 0.68977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5762 2.0308 1.7044 1.7044 1.6448 1.6448 0.7639 0.7639 1.3403 0.8703 0.8703 0.9673 0.9673 0.8869 0.6878 0.6878 0.4104 0.4104 0.2844 0.2844 0.4508 0.4508 0.5300 0.0421 0.4507 0.0043 0.0173 0.0825 0.0825 0.2202 0.2202 0.3422 0.3422 0.3492 0.2941 0.2941 0.1616 0.1757 0.1805 0.2063 0.2063 0.2449 0.2449 0.2605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.05793741 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402876.48925741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.17648924 PAW double counting = 61536.44834148 -59915.01328738 entropy T*S EENTRO = 0.00429902 eigenvalues EBANDS = -2304.75851225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.45300092 eV energy without entropy = -414.45729995 energy(sigma->0) = -414.45443393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17880 total energy-change (2. order) :-0.6387005E+00 (-0.1721326E-01) number of electron 674.0000010 magnetization 1.0131060 augmentation part 199.7420734 magnetization 0.3285447 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.706593 electrons x Angstroem Tr[quadrupol] -14420.443895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014606 eV added-field ion interaction -52.321229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71386E+00 rms(broyden)= 0.71263E+00 rms(prec ) = 0.76250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5781 2.3252 1.7601 1.7601 1.5637 1.5637 1.3505 0.7771 0.7771 0.9702 0.9702 0.8470 0.8470 0.9109 0.7119 0.6662 0.4478 0.4478 0.3369 0.3369 0.4729 0.4729 0.5210 0.0476 0.4436 0.0048 0.0175 0.1733 0.1733 0.0772 0.0772 0.3665 0.3665 0.3481 0.2951 0.2951 0.2617 0.2617 0.2568 0.2092 0.2092 0.1938 0.1695 0.1759 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.31644621 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402929.55800274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.96061748 PAW double counting = 61594.37289704 -59972.93099099 entropy T*S EENTRO = 0.01293926 eigenvalues EBANDS = -2234.38659663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.09170140 eV energy without entropy = -415.10464066 energy(sigma->0) = -415.09601449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17790 total energy-change (2. order) :-0.3287163E+00 (-0.8399737E-02) number of electron 674.0000010 magnetization 1.7927660 augmentation part 199.7369732 magnetization 1.0496586 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.731545 electrons x Angstroem Tr[quadrupol] -14420.164535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015656 eV added-field ion interaction -56.351551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69000E+00 rms(broyden)= 0.68993E+00 rms(prec ) = 0.74346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5567 2.1961 1.8739 1.6768 1.6768 0.7430 0.7430 1.1216 1.0233 0.9756 0.7347 0.7347 0.5469 0.5469 0.6776 0.5938 0.5938 0.6169 0.1557 0.1557 0.0493 0.4059 0.4059 0.4461 0.4270 0.0040 0.0641 0.0641 0.0546 0.3706 0.3383 0.2994 0.2994 0.2651 0.2524 0.2190 0.2190 0.1623 0.1807 0.1776 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.28507418 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402926.76946666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.71824058 PAW double counting = 61633.18249635 -60011.76495446 entropy T*S EENTRO = 0.01246140 eigenvalues EBANDS = -2233.20525806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42041771 eV energy without entropy = -415.43287911 energy(sigma->0) = -415.42457151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17869 total energy-change (2. order) :-0.4394871E-01 (-0.1090149E-01) number of electron 674.0000010 magnetization 1.9366861 augmentation part 199.7599436 magnetization 1.0722065 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.684401 electrons x Angstroem Tr[quadrupol] -14419.709357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013703 eV added-field ion interaction -52.720000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68994E+00 rms(broyden)= 0.68993E+00 rms(prec ) = 0.74313E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5572 2.1956 2.1065 1.6519 1.6519 0.7391 0.7391 1.0994 1.0482 0.9700 0.7959 0.7959 0.5480 0.5480 0.6884 0.5859 0.5859 0.6271 0.0517 0.1288 0.1288 0.4053 0.4053 0.0040 0.0680 0.0680 0.0566 0.4475 0.4226 0.3719 0.3263 0.3263 0.2830 0.2830 0.2706 0.2534 0.1657 0.2316 0.2187 0.1773 0.1904 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.91857845 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402913.70773083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.58518621 PAW double counting = 61648.36630795 -60027.02770825 entropy T*S EENTRO = 0.01155011 eigenvalues EBANDS = -2249.73153903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46436642 eV energy without entropy = -415.47591653 energy(sigma->0) = -415.46821646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17479 total energy-change (2. order) :-0.2432602E+00 (-0.3954506E-02) number of electron 674.0000010 magnetization 1.9532264 augmentation part 199.7558700 magnetization 1.0565403 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.747383 electrons x Angstroem Tr[quadrupol] -14420.066729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016341 eV added-field ion interaction -57.571576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68981E+00 rms(broyden)= 0.68981E+00 rms(prec ) = 0.74740E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5629 2.3122 2.1937 1.3019 1.6463 1.6463 1.2059 0.8247 0.8247 1.0080 0.9372 0.3055 0.5574 0.5574 0.1432 0.7278 0.5900 0.5900 0.6452 0.1161 0.1161 0.0010 0.4116 0.4116 0.4438 0.4438 0.0464 0.0849 0.0849 0.2345 0.2345 0.3530 0.3530 0.3120 0.2900 0.2663 0.1656 0.2291 0.2291 0.2272 0.2076 0.1773 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.06436461 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402925.41263016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53201658 PAW double counting = 61675.03728079 -60053.74745927 entropy T*S EENTRO = 0.01116662 eigenvalues EBANDS = -2233.31335471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70762658 eV energy without entropy = -415.71879320 energy(sigma->0) = -415.71134879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15069 total energy-change (2. order) :-0.1322673E+00 (-0.5773231E-03) number of electron 674.0000010 magnetization 2.0247286 augmentation part 199.7524843 magnetization 1.1201716 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.771328 electrons x Angstroem Tr[quadrupol] -14420.182966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017405 eV added-field ion interaction -59.416057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69207E+00 rms(broyden)= 0.69207E+00 rms(prec ) = 0.75133E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5681 2.3855 2.1311 1.6896 1.6896 0.8517 0.8517 1.1940 1.0621 0.8338 0.8338 0.9342 0.5372 0.5372 0.5830 0.5830 0.5895 0.5895 0.4856 0.4856 0.4630 0.4630 0.1551 0.1551 0.4697 0.4513 0.0641 0.0641 0.0069 0.0156 0.0670 0.3453 0.3453 0.3030 0.2882 0.2882 0.2624 0.1559 0.2389 0.2193 0.2193 0.1804 0.1804 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.21881890 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402929.40873599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48626602 PAW double counting = 61686.49942843 -60065.21904811 entropy T*S EENTRO = 0.01146506 eigenvalues EBANDS = -2227.54907720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83989392 eV energy without entropy = -415.85135898 energy(sigma->0) = -415.84371561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16734 total energy-change (2. order) :-0.2753392E+00 (-0.1965103E-02) number of electron 674.0000010 magnetization 2.1696929 augmentation part 199.7129524 magnetization 1.3129317 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.809050 electrons x Angstroem Tr[quadrupol] -14420.461887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019149 eV added-field ion interaction -62.321765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70439E+00 rms(broyden)= 0.70438E+00 rms(prec ) = 0.77213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5811 2.4467 1.7400 1.7400 1.0848 0.9754 1.4113 1.4113 1.0021 1.0021 1.1124 0.9272 0.6959 0.6959 0.5197 0.5197 0.6344 0.6344 0.5834 0.5834 0.5709 0.1348 0.1348 0.0652 0.0652 0.0008 0.4153 0.4153 0.4437 0.0336 0.0653 0.3664 0.3664 0.3022 0.2887 0.2887 0.2627 0.2271 0.2271 0.2394 0.2193 0.1700 0.1862 0.1791 0.1791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.31136782 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402938.47656804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.38388741 PAW double counting = 61710.81232342 -60089.54453325 entropy T*S EENTRO = 0.01154942 eigenvalues EBANDS = -2215.73424890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11523315 eV energy without entropy = -416.12678258 energy(sigma->0) = -416.11908296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17788 total energy-change (2. order) :-0.7754990E+00 (-0.1651196E-01) number of electron 674.0000010 magnetization 2.4703758 augmentation part 199.3424670 magnetization 2.4622566 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.913838 electrons x Angstroem Tr[quadrupol] -14421.187957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024431 eV added-field ion interaction -70.393695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10020E+01 rms(broyden)= 0.10014E+01 rms(prec ) = 0.11471E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5688 2.2668 2.1944 1.7901 1.7901 1.2971 1.0608 0.7908 0.7908 0.9013 0.9013 0.2831 0.2831 0.7030 0.7030 0.4810 0.4810 0.6028 0.5216 0.5216 0.5389 0.0735 0.0735 0.0050 0.1469 0.1469 0.0376 0.0614 0.3543 0.3543 0.3110 0.3110 0.2942 0.2696 0.2390 0.2390 0.2190 0.1704 0.1817 0.1817 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1283.23415597 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402962.31642362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.27155276 PAW double counting = 61761.72828810 -60140.53614248 entropy T*S EENTRO = 0.04214588 eigenvalues EBANDS = -2184.43529774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89073218 eV energy without entropy = -416.93287806 energy(sigma->0) = -416.90478081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17604 total energy-change (2. order) :-0.4162619E+00 (-0.1110688E-01) number of electron 674.0000010 magnetization 2.8378017 augmentation part 199.3109672 magnetization 2.8233003 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.016130 electrons x Angstroem Tr[quadrupol] -14421.871030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030206 eV added-field ion interaction -78.273379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99091E+00 rms(broyden)= 0.99089E+00 rms(prec ) = 0.11421E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5743 1.9895 2.5274 1.8804 1.8804 1.3014 1.0495 0.9191 0.9191 0.8059 0.8059 0.3255 0.3255 0.6572 0.6572 0.5185 0.5185 0.6218 0.6218 0.5036 0.5036 0.0739 0.0739 0.1476 0.1476 0.0007 0.0494 0.0767 0.3627 0.3627 0.3257 0.3257 0.3067 0.2708 0.2708 0.2421 0.2421 0.2207 0.1766 0.1766 0.1810 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.34869578 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402984.26589842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26586691 PAW double counting = 61792.69379817 -60171.45303937 entropy T*S EENTRO = 0.04337409 eigenvalues EBANDS = -2155.06078016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30699404 eV energy without entropy = -417.35036813 energy(sigma->0) = -417.32145207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16547 total energy-change (2. order) : 0.2291841E+00 (-0.4862453E-02) number of electron 674.0000010 magnetization 2.8151927 augmentation part 199.3087749 magnetization 2.7890765 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.023191 electrons x Angstroem Tr[quadrupol] -14421.936996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030627 eV added-field ion interaction -78.817268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99060E+00 rms(broyden)= 0.99059E+00 rms(prec ) = 0.11419E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5814 2.7590 1.7511 1.9315 1.9315 1.2648 1.0929 1.0929 1.0386 0.4128 0.8003 0.8003 0.5845 0.5845 0.7075 0.7075 0.2011 0.5919 0.5919 0.4748 0.4748 0.0788 0.0788 0.0018 0.1634 0.1634 0.3568 0.3568 0.3771 0.0562 0.0859 0.3391 0.3050 0.3050 0.2728 0.2728 0.2411 0.2411 0.1973 0.1885 0.1885 0.1747 0.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1274.80438647 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402986.23969829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34784606 PAW double counting = 61795.73267947 -60174.46581818 entropy T*S EENTRO = 0.04269866 eigenvalues EBANDS = -2152.42089308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07780992 eV energy without entropy = -417.12050858 energy(sigma->0) = -417.09204280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10111 total energy-change (2. order) :-0.2752976E-01 (-0.4274950E-04) number of electron 674.0000010 magnetization 2.7716831 augmentation part 199.3079882 magnetization 2.7467998 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.025778 electrons x Angstroem Tr[quadrupol] -14421.948570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030783 eV added-field ion interaction -79.016505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98909E+00 rms(broyden)= 0.98909E+00 rms(prec ) = 0.11410E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5827 2.9161 1.9154 1.9154 1.0317 1.0317 1.2610 1.1641 1.1641 1.0357 0.8252 0.8252 0.6657 0.6657 0.6061 0.6061 0.6207 0.6207 0.4922 0.4922 0.0657 0.1018 0.1018 0.4688 0.4394 0.4394 0.0011 0.1179 0.1179 0.0555 0.0888 0.3622 0.3070 0.2940 0.2940 0.2738 0.2613 0.2407 0.2407 0.2101 0.1756 0.1756 0.1774 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1274.60499413 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402986.69863484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34680583 PAW double counting = 61796.28005805 -60175.01492899 entropy T*S EENTRO = 0.04278119 eigenvalues EBANDS = -2151.78740401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10533968 eV energy without entropy = -417.14812086 energy(sigma->0) = -417.11960007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17045 total energy-change (2. order) :-0.3581945E+00 (-0.4345225E-02) number of electron 674.0000010 magnetization 2.2565901 augmentation part 199.3097928 magnetization 2.2368043 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.041867 electrons x Angstroem Tr[quadrupol] -14422.022372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031756 eV added-field ion interaction -80.255903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99195E+00 rms(broyden)= 0.99195E+00 rms(prec ) = 0.11454E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6054 3.0934 1.9434 1.9434 1.1660 1.1660 1.3637 1.3637 1.2658 1.0469 0.9276 0.9276 0.7243 0.7243 0.5026 0.5026 0.5870 0.5870 0.5867 0.5867 0.5150 0.5150 0.1449 0.1449 0.0178 0.0246 0.0246 0.0591 0.0995 0.3623 0.3623 0.3608 0.1274 0.3031 0.3031 0.3105 0.1749 0.1749 0.1878 0.1878 0.2091 0.2648 0.2648 0.2443 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1273.36462266 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402990.32863876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26324546 PAW double counting = 61804.14916263 -60182.92373371 entropy T*S EENTRO = 0.04317750 eigenvalues EBANDS = -2147.15235894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46353420 eV energy without entropy = -417.50671170 energy(sigma->0) = -417.47792670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17858 total energy-change (2. order) :-0.9214929E+00 (-0.2401551E-01) number of electron 674.0000010 magnetization 1.7051061 augmentation part 199.3148251 magnetization 1.6967904 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.112801 electrons x Angstroem Tr[quadrupol] -14422.329155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036227 eV added-field ion interaction -85.719981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10260E+01 rms(broyden)= 0.10260E+01 rms(prec ) = 0.11831E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5874 2.7928 1.8192 1.0674 1.0674 1.5851 1.1988 1.1988 1.0476 0.9209 0.9209 0.9195 0.9195 0.5719 0.5719 0.5951 0.5951 0.5451 0.4171 0.4171 0.4313 0.4313 0.0339 0.0030 0.0648 0.0648 0.1599 0.1599 0.0713 0.3430 0.3041 0.3041 0.1401 0.1683 0.1870 0.1870 0.2217 0.2822 0.2594 0.2594 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1267.89607304 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403002.68046888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09183073 PAW double counting = 61827.78499946 -60206.66180553 entropy T*S EENTRO = 0.04392110 eigenvalues EBANDS = -2129.98056595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.38502707 eV energy without entropy = -418.42894816 energy(sigma->0) = -418.39966743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17901 total energy-change (2. order) :-0.1937283E+00 (-0.1441258E-01) number of electron 674.0000010 magnetization 1.8467259 augmentation part 199.3375467 magnetization 1.8454820 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.110856 electrons x Angstroem Tr[quadrupol] -14422.325374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036101 eV added-field ion interaction -85.570193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10895E+01 rms(broyden)= 0.10895E+01 rms(prec ) = 0.12403E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5904 2.8229 1.9603 1.0649 1.0649 1.5337 1.1473 1.1473 0.9708 0.9708 1.0482 1.0099 1.0099 0.6514 0.6514 0.5471 0.5471 0.5083 0.5083 0.4284 0.4284 0.1042 0.1042 0.0340 0.4588 0.0031 0.0717 0.1092 0.1092 0.1283 0.3146 0.3146 0.3385 0.1726 0.1873 0.1902 0.2926 0.2632 0.2632 0.2311 0.2311 0.2628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1268.04598752 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403003.76159719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06507330 PAW double counting = 61829.02351348 -60207.98711741 entropy T*S EENTRO = 0.04375380 eigenvalues EBANDS = -2129.12935779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.57875534 eV energy without entropy = -418.62250914 energy(sigma->0) = -418.59333994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 107) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17832 total energy-change (2. order) :-0.5743514E+00 (-0.2154519E-02) number of electron 674.0000010 magnetization 1.2650137 augmentation part 199.3233628 magnetization 1.2620024 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.207586 electrons x Angstroem Tr[quadrupol] -14422.973930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042661 eV added-field ion interaction -93.021338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10860E+01 rms(broyden)= 0.10860E+01 rms(prec ) = 0.12423E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6119 2.7908 2.2123 1.0109 1.0109 1.4369 1.4369 1.5452 1.0729 1.0729 1.0589 1.0589 1.0426 0.5535 0.5535 0.6590 0.6590 0.4671 0.4671 0.1306 0.1306 0.0345 0.5208 0.4849 0.4849 0.0032 0.0961 0.0961 0.0718 0.3464 0.3464 0.3398 0.1328 0.2958 0.2958 0.2627 0.2627 0.2421 0.2421 0.1800 0.1800 0.2127 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1260.58828181 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403025.49457611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02609995 PAW double counting = 61865.68697693 -60244.65508001 entropy T*S EENTRO = 0.04431961 eigenvalues EBANDS = -2100.47011784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.15310671 eV energy without entropy = -419.19742632 energy(sigma->0) = -419.16787991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 108) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17882 total energy-change (2. order) :-0.1210735E+01 (-0.1263351E-01) number of electron 674.0000010 magnetization 1.0791094 augmentation part 199.3057635 magnetization 1.0806206 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.389103 electrons x Angstroem Tr[quadrupol] -14424.218931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.056450 eV added-field ion interaction -107.003780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11344E+01 rms(broyden)= 0.11344E+01 rms(prec ) = 0.12951E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6282 2.9082 2.0354 2.0354 1.4648 1.4648 0.9822 0.9822 1.1169 1.1169 0.9914 0.9914 1.0571 0.6367 0.6367 0.7316 0.7316 0.5929 0.5929 0.5529 0.4510 0.4510 0.0386 0.0386 0.0013 0.0353 0.0766 0.1675 0.1675 0.3586 0.3586 0.3523 0.3523 0.1397 0.3279 0.1811 0.1811 0.2950 0.1953 0.2632 0.2632 0.2225 0.2288 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1246.59205102 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403068.13033136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94835084 PAW double counting = 61932.45313464 -60311.48322520 entropy T*S EENTRO = 0.04511413 eigenvalues EBANDS = -2044.90992463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.36384158 eV energy without entropy = -420.40895572 energy(sigma->0) = -420.37887963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 109) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17786 total energy-change (2. order) :-0.5387813E+00 (-0.4662978E-02) number of electron 674.0000010 magnetization 1.0246247 augmentation part 199.2962725 magnetization 1.0212511 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.493922 electrons x Angstroem Tr[quadrupol] -14424.802153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.065291 eV added-field ion interaction -115.078052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11559E+01 rms(broyden)= 0.11559E+01 rms(prec ) = 0.13186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6488 2.9052 2.2830 2.2830 1.5783 1.5783 0.9674 0.9674 1.3299 1.0060 1.0060 1.0361 1.0361 1.0321 0.6339 0.6339 0.6191 0.6191 0.6790 0.5566 0.0683 0.4377 0.4377 0.0299 0.0005 0.2090 0.2090 0.0490 0.0806 0.3905 0.3905 0.3475 0.3475 0.3313 0.1491 0.3017 0.1807 0.1807 0.1949 0.2592 0.2592 0.2286 0.2286 0.2250 0.2579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1238.50893815 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403089.28576138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96080856 PAW double counting = 61984.88636657 -60363.96064245 entropy T*S EENTRO = 0.04550236 eigenvalues EBANDS = -2016.17882361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.90262285 eV energy without entropy = -420.94812521 energy(sigma->0) = -420.91779030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 110) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16907 total energy-change (2. order) : 0.2306286E-01 (-0.1288640E-02) number of electron 674.0000010 magnetization 1.3052008 augmentation part 199.2976843 magnetization 1.2976930 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.492255 electrons x Angstroem Tr[quadrupol] -14424.716400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.065145 eV added-field ion interaction -114.949685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11713E+01 rms(broyden)= 0.11713E+01 rms(prec ) = 0.13305E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6318 2.5198 1.6816 1.6816 1.9246 1.9246 1.1659 1.1659 1.1808 1.1117 0.7902 0.7902 0.9625 0.6666 0.6666 0.4916 0.4916 0.5573 0.5573 0.0513 0.2449 0.2449 0.0051 0.0042 0.3825 0.3825 0.0918 0.3755 0.3755 0.3512 0.1446 0.1446 0.1772 0.1772 0.2880 0.2880 0.2120 0.2577 0.2577 0.2472 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1238.63745147 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403088.34094627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96273370 PAW double counting = 62001.61414322 -60380.72095960 entropy T*S EENTRO = 0.04535456 eigenvalues EBANDS = -2017.19832604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.87955999 eV energy without entropy = -420.92491455 energy(sigma->0) = -420.89467817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 111) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17136 total energy-change (2. order) : 0.1600906E+00 (-0.1858398E-02) number of electron 674.0000010 magnetization 1.2846481 augmentation part 199.3049974 magnetization 1.2635649 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -1.478969 electrons x Angstroem Tr[quadrupol] -14424.869009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.063991 eV added-field ion interaction -105.100886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11534E+01 rms(broyden)= 0.11534E+01 rms(prec ) = 0.13119E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6277 2.5216 1.6216 1.6216 1.9484 1.9484 1.0245 1.0245 1.1454 1.1454 0.9255 0.9255 0.9670 0.7225 0.7225 0.4557 0.4557 0.5845 0.5845 0.3395 0.3395 0.0557 0.0095 0.0009 0.3441 0.3441 0.3846 0.3846 0.0927 0.3582 0.1428 0.1428 0.3118 0.3118 0.1785 0.1785 0.2714 0.2714 0.2205 0.2205 0.2578 0.2282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.48740463 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403081.44125155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95703924 PAW double counting = 62017.48046525 -60396.60324895 entropy T*S EENTRO = 0.04507002 eigenvalues EBANDS = -2033.76593702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.71946941 eV energy without entropy = -420.76453943 energy(sigma->0) = -420.73449275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 112) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16070 total energy-change (2. order) :-0.2216050E+00 (-0.1003122E-02) number of electron 674.0000010 magnetization 1.2910477 augmentation part 199.3059655 magnetization 1.2696073 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -1.501717 electrons x Angstroem Tr[quadrupol] -14425.210335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.065974 eV added-field ion interaction -102.236915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11763E+01 rms(broyden)= 0.11763E+01 rms(prec ) = 0.13336E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6340 2.4442 2.0530 2.0530 1.6125 1.6125 1.5184 0.9180 0.9180 0.9090 0.9090 1.0617 0.9628 0.5806 0.5806 0.7191 0.7191 0.5905 0.5905 0.0795 0.4274 0.4274 0.0187 0.0019 0.4290 0.4290 0.0861 0.3662 0.3662 0.2742 0.2742 0.3169 0.3169 0.1440 0.1440 0.1712 0.1712 0.2512 0.2512 0.2165 0.2165 0.2575 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1251.34939256 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403086.24722655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91835067 PAW double counting = 62033.26566554 -60412.41464571 entropy T*S EENTRO = 0.04475002 eigenvalues EBANDS = -2031.97834990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.94107441 eV energy without entropy = -420.98582443 energy(sigma->0) = -420.95599108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 113) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9520 total energy-change (2. order) : 0.9828619E-02 (-0.2858337E-04) number of electron 674.0000010 magnetization 1.2914609 augmentation part 199.3075382 magnetization 1.2692603 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -1.499808 electrons x Angstroem Tr[quadrupol] -14425.178448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.065807 eV added-field ion interaction -102.106952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11797E+01 rms(broyden)= 0.11797E+01 rms(prec ) = 0.13365E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6468 2.3016 2.3016 1.7217 1.7217 1.9483 1.9483 1.0693 1.0693 1.0552 0.9000 0.7219 0.7219 0.7971 0.7971 0.6312 0.6312 0.1696 0.6148 0.5138 0.5138 0.0231 0.0025 0.4289 0.4289 0.4415 0.0786 0.2743 0.2743 0.3646 0.3646 0.3354 0.3354 0.1361 0.1504 0.1688 0.1688 0.2924 0.2000 0.2000 0.2555 0.2555 0.2386 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1251.47952293 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403085.39940053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91512286 PAW double counting = 62034.30250556 -60413.45565412 entropy T*S EENTRO = 0.04469892 eigenvalues EBANDS = -2032.93903037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.93124579 eV energy without entropy = -420.97594471 energy(sigma->0) = -420.94614543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 114) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6897 total energy-change (2. order) :-0.2569688E-02 (-0.1163265E-05) number of electron 674.0000010 magnetization 1.3070709 augmentation part 199.3074868 magnetization 1.2849164 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -1.500081 electrons x Angstroem Tr[quadrupol] -14425.180839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.065831 eV added-field ion interaction -102.125524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11799E+01 rms(broyden)= 0.11799E+01 rms(prec ) = 0.13367E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6543 2.4893 2.4893 2.0180 2.0180 1.7546 1.7546 1.1440 1.1440 1.0500 0.7454 0.7454 0.8724 0.8724 0.6686 0.6686 0.7580 0.5281 0.5281 0.6225 0.0433 0.4346 0.4346 0.0018 0.0043 0.1585 0.1585 0.4262 0.3589 0.3589 0.3684 0.1191 0.3400 0.1558 0.1558 0.2858 0.2858 0.1664 0.2490 0.2490 0.2698 0.2038 0.2038 0.2406 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1251.46092736 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403085.47600838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91488722 PAW double counting = 62034.33278215 -60413.48592411 entropy T*S EENTRO = 0.04469902 eigenvalues EBANDS = -2032.84616771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.93381548 eV energy without entropy = -420.97851450 energy(sigma->0) = -420.94871515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 115) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9438 total energy-change (2. order) : 0.4617693E-01 (-0.2316203E-04) number of electron 674.0000010 magnetization 4.7234579 augmentation part 199.3102558 magnetization 4.6997793 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -1.492407 electrons x Angstroem Tr[quadrupol] -14425.113684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.065159 eV added-field ion interaction -101.603092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11784E+01 rms(broyden)= 0.11784E+01 rms(prec ) = 0.13345E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6045 2.5718 2.5718 1.8194 1.0748 1.0748 1.1785 1.1373 1.0113 1.0113 0.7068 0.7068 0.6903 0.6903 0.6733 0.5256 0.5256 0.0308 0.0296 0.0296 0.4932 0.4932 0.0978 0.4185 0.4185 0.2915 0.2915 0.2890 0.2890 0.1452 0.2921 0.2921 0.1691 0.1814 0.3296 0.3296 0.3172 0.2194 0.2545 0.2545 0.2532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1251.98403115 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403083.39986404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90621032 PAW double counting = 62033.92560427 -60413.08251012 entropy T*S EENTRO = 0.04463072 eigenvalues EBANDS = -2035.38672981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.88763855 eV energy without entropy = -420.93226927 energy(sigma->0) = -420.90251545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 116) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.3774334E+01 (-0.1958931E+00) number of electron 674.0000010 magnetization 4.6905693 augmentation part 199.3538430 magnetization 4.5448073 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -1.047673 electrons x Angstroem Tr[quadrupol] -14422.773097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032111 eV added-field ion interaction -77.577298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10659E+01 rms(broyden)= 0.10659E+01 rms(prec ) = 0.12056E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5964 2.5881 2.5881 1.9077 1.0158 1.0158 1.2083 1.1368 0.9814 0.9814 0.7376 0.7376 0.6472 0.6472 0.6709 0.5187 0.5187 0.0327 0.0084 0.4816 0.4816 0.0138 0.4879 0.2872 0.2872 0.1012 0.4086 0.4086 0.2956 0.2956 0.1435 0.1717 0.1717 0.3320 0.3320 0.2780 0.2780 0.2259 0.2259 0.2939 0.2549 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1276.04287271 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403009.53042862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.55241799 PAW double counting = 61844.89565545 -60223.80111653 entropy T*S EENTRO = 0.03731205 eigenvalues EBANDS = -2130.43100660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11330457 eV energy without entropy = -417.15061662 energy(sigma->0) = -417.12574192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 117) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) :-0.2687585E-01 (-0.2668026E-01) number of electron 674.0000010 magnetization 4.6075522 augmentation part 199.3138542 magnetization 4.4812985 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.161190 electrons x Angstroem Tr[quadrupol] -14423.653608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039446 eV added-field ion interaction -89.447430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10895E+01 rms(broyden)= 0.10895E+01 rms(prec ) = 0.12324E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5925 2.5724 2.5724 1.9647 1.0030 1.0030 1.2339 1.1483 0.9798 0.9798 0.7429 0.7429 0.6116 0.6116 0.6425 0.6425 0.5151 0.5151 0.0362 0.4904 0.4904 0.0026 0.0106 0.2780 0.2780 0.3113 0.3113 0.1141 0.4049 0.4049 0.1453 0.1739 0.1739 0.3443 0.3443 0.2839 0.2839 0.2055 0.2464 0.2464 0.2981 0.2565 0.2696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1264.16540539 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403040.53466420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78951817 PAW double counting = 61872.19463987 -60251.02527990 entropy T*S EENTRO = 0.03899360 eigenvalues EBANDS = -2087.88978233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14018043 eV energy without entropy = -417.17917403 energy(sigma->0) = -417.15317829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 118) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17489 total energy-change (2. order) : 0.2686071E+00 (-0.2674619E-01) number of electron 674.0000010 magnetization 4.6555921 augmentation part 199.4151571 magnetization 4.2317680 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.205181 electrons x Angstroem Tr[quadrupol] -14423.988458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042492 eV added-field ion interaction -92.836096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98131E+00 rms(broyden)= 0.98127E+00 rms(prec ) = 0.11097E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5943 2.5124 2.5124 1.9868 0.9867 0.9867 1.2256 1.0215 1.0215 1.0487 1.0487 0.7386 0.7386 0.6227 0.6227 0.6544 0.0334 0.0287 0.0287 0.4538 0.4538 0.4772 0.4772 0.4715 0.3688 0.3688 0.3070 0.3070 0.1017 0.3822 0.3822 0.1422 0.3460 0.3460 0.1728 0.1728 0.2656 0.2656 0.2061 0.2307 0.2307 0.2933 0.2557 0.2557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1260.77369350 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403051.70447145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92240263 PAW double counting = 61879.77487253 -60258.57474352 entropy T*S EENTRO = 0.02699858 eigenvalues EBANDS = -2073.21131453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87157329 eV energy without entropy = -416.89857187 energy(sigma->0) = -416.88057282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 119) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17753 total energy-change (2. order) :-0.7467455E-02 (-0.1905354E-01) number of electron 674.0000010 magnetization 4.5118681 augmentation part 199.6483556 magnetization 3.4279197 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.269526 electrons x Angstroem Tr[quadrupol] -14424.413313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.047150 eV added-field ion interaction -97.792687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75886E+00 rms(broyden)= 0.75857E+00 rms(prec ) = 0.85271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6005 2.3971 2.3971 2.1617 1.0023 1.0023 1.2988 1.2988 1.2009 1.0197 1.0197 0.7555 0.7555 0.6122 0.6122 0.6347 0.0347 0.0215 0.0215 0.4825 0.4825 0.5578 0.4175 0.4175 0.3037 0.3037 0.4403 0.4106 0.4106 0.1098 0.3547 0.3547 0.3425 0.2732 0.2732 0.1436 0.2941 0.2941 0.1706 0.1750 0.1957 0.2185 0.2296 0.2615 0.2579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1255.81244450 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403068.19781159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.00791805 PAW double counting = 61910.03045746 -60288.82112523 entropy T*S EENTRO = 0.01315005 eigenvalues EBANDS = -2051.84506295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87904075 eV energy without entropy = -416.89219080 energy(sigma->0) = -416.88342410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 120) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17915 total energy-change (2. order) : 0.1332032E+01 (-0.1587683E+00) number of electron 674.0000010 magnetization 4.9718034 augmentation part 199.6916862 magnetization 3.7409934 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.269810 electrons x Angstroem Tr[quadrupol] -14424.388654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.047171 eV added-field ion interaction -97.814560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72352E+00 rms(broyden)= 0.72349E+00 rms(prec ) = 0.80587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5526 1.7857 1.7857 1.7293 1.7293 0.9728 0.7473 0.7473 0.8618 0.8618 0.7832 0.7280 0.7280 0.6215 0.6215 0.6213 0.6213 0.0388 0.0388 0.3423 0.3423 0.4914 0.4341 0.4341 0.4137 0.1337 0.1337 0.1140 0.2352 0.2352 0.3299 0.3299 0.1754 0.1754 0.1960 0.2375 0.2375 0.2853 0.2853 0.2590 0.2590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1255.79055041 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403068.54056501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.55211656 PAW double counting = 61913.20476262 -60291.86588855 entropy T*S EENTRO = 0.01229818 eigenvalues EBANDS = -2050.82127193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54700874 eV energy without entropy = -415.55930693 energy(sigma->0) = -415.55110814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 121) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17898 total energy-change (2. order) :-0.4236809E+00 (-0.9484020E-02) number of electron 674.0000010 magnetization 4.9284536 augmentation part 199.6953266 magnetization 3.6292146 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.304057 electrons x Angstroem Tr[quadrupol] -14424.571148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.049750 eV added-field ion interaction -100.452634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70054E+00 rms(broyden)= 0.70054E+00 rms(prec ) = 0.77884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5558 1.8446 1.8446 1.7134 1.7134 0.7682 0.7682 0.9834 0.8843 0.8843 0.8246 0.6943 0.6943 0.7054 0.7054 0.5927 0.5927 0.0403 0.0403 0.4352 0.4352 0.4673 0.4311 0.4311 0.4173 0.1287 0.1287 0.2430 0.2430 0.1353 0.1353 0.1742 0.3271 0.3271 0.2979 0.2979 0.1939 0.2281 0.2281 0.2445 0.2632 0.2798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1253.14989775 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403075.36510193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.18157093 PAW double counting = 61945.51338856 -60324.23020596 entropy T*S EENTRO = 0.01466307 eigenvalues EBANDS = -2041.35589103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97068964 eV energy without entropy = -415.98535272 energy(sigma->0) = -415.97557733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 122) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17909 total energy-change (2. order) : 0.1303139E+01 (-0.9036857E-01) number of electron 674.0000010 magnetization 5.0021229 augmentation part 199.6904126 magnetization 3.7003830 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.363548 electrons x Angstroem Tr[quadrupol] -14424.687928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.054392 eV added-field ion interaction -105.035234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72935E+00 rms(broyden)= 0.72934E+00 rms(prec ) = 0.81681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5762 1.8637 1.8637 1.9029 1.9029 0.9147 0.9147 1.0073 1.0073 0.8864 0.8864 0.8984 0.6117 0.6117 0.6944 0.6944 0.6259 0.6259 0.0275 0.0275 0.4270 0.4270 0.5105 0.1565 0.1565 0.1160 0.1160 0.4049 0.4049 0.1801 0.1801 0.2268 0.2268 0.1903 0.1937 0.3163 0.3163 0.3180 0.2876 0.2876 0.2700 0.2700 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.56265480 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403083.18891120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.89574801 PAW double counting = 61944.07603928 -60322.75204257 entropy T*S EENTRO = 0.01401693 eigenvalues EBANDS = -2028.39604526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.66755105 eV energy without entropy = -414.68156799 energy(sigma->0) = -414.67222336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 123) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17914 total energy-change (2. order) : 0.1932648E+01 (-0.1429603E+00) number of electron 674.0000010 magnetization 4.9726433 augmentation part 199.6762324 magnetization 3.6408193 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.479514 electrons x Angstroem Tr[quadrupol] -14425.415060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.064038 eV added-field ion interaction -113.968198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74003E+00 rms(broyden)= 0.74001E+00 rms(prec ) = 0.82863E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5852 1.8092 1.8092 1.8991 1.8991 1.1027 1.1027 1.0397 1.0397 0.8557 0.8557 0.8569 0.7310 0.7310 0.6354 0.6354 0.7362 0.7362 0.0270 0.0270 0.6166 0.1608 0.1608 0.3926 0.3926 0.1213 0.1213 0.3971 0.3971 0.3502 0.3502 0.3169 0.3169 0.1596 0.1596 0.1904 0.2146 0.2146 0.2132 0.3146 0.2548 0.2548 0.2875 0.2776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1239.62004614 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403108.49822253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20880660 PAW double counting = 61961.18508352 -60339.84205176 entropy T*S EENTRO = 0.01474924 eigenvalues EBANDS = -1993.54430284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.73490265 eV energy without entropy = -412.74965189 energy(sigma->0) = -412.73981907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 124) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17876 total energy-change (2. order) : 0.1181189E+01 (-0.3793793E-01) number of electron 674.0000010 magnetization 4.8507479 augmentation part 199.6587869 magnetization 3.5082209 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.588044 electrons x Angstroem Tr[quadrupol] -14426.034979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.073777 eV added-field ion interaction -122.328364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77288E+00 rms(broyden)= 0.77287E+00 rms(prec ) = 0.86273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5945 1.9999 1.9999 1.8229 1.8229 1.2243 1.2243 1.0297 1.0297 0.8120 0.8120 0.8567 0.8567 0.6354 0.6354 0.8246 0.7519 0.7519 0.6192 0.0500 0.0279 0.3208 0.3208 0.4248 0.4248 0.1227 0.1227 0.1218 0.1218 0.3899 0.3899 0.2400 0.2400 0.3487 0.3487 0.1734 0.1827 0.2073 0.2073 0.3043 0.2952 0.2952 0.2464 0.2611 0.2611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1231.25013976 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403130.12031069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.21186395 PAW double counting = 61975.66062043 -60354.30585907 entropy T*S EENTRO = 0.01485914 eigenvalues EBANDS = -1963.38601605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.55371358 eV energy without entropy = -411.56857272 energy(sigma->0) = -411.55866663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 125) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17866 total energy-change (2. order) :-0.1705920E+00 (-0.8210626E-02) number of electron 674.0000010 magnetization 4.3282889 augmentation part 199.6268704 magnetization 2.9897570 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -1.745906 electrons x Angstroem Tr[quadrupol] -14426.902354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.089174 eV added-field ion interaction -139.697714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79112E+00 rms(broyden)= 0.79112E+00 rms(prec ) = 0.88741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6075 1.9574 1.9574 1.7475 1.4238 1.4238 1.3325 1.3325 1.0091 0.9777 0.9777 0.8055 0.8055 0.6199 0.6199 0.6465 0.6465 0.4974 0.4974 0.0661 0.0661 0.0499 0.4143 0.1191 0.1191 0.3669 0.3669 0.1318 0.3582 0.3161 0.3161 0.2055 0.2055 0.2052 0.2052 0.2166 0.2610 0.2610 0.2755 0.2452 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1213.86539286 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403166.46402150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.43767681 PAW double counting = 62004.69311322 -60383.33784159 entropy T*S EENTRO = 0.01427110 eigenvalues EBANDS = -1910.05388545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.72430558 eV energy without entropy = -411.73857668 energy(sigma->0) = -411.72906261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 126) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17919 total energy-change (2. order) : 0.4339508E+01 (-0.1553904E+00) number of electron 674.0000010 magnetization 5.0271029 augmentation part 199.1363567 magnetization 3.0239224 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -1.981392 electrons x Angstroem Tr[quadrupol] -14428.729828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.114852 eV added-field ion interaction -164.451683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14433E+01 rms(broyden)= 0.14430E+01 rms(prec ) = 0.15817E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6275 2.4364 2.4364 1.8943 1.4660 1.4660 1.3227 1.3227 1.2963 0.9219 0.9219 0.8456 0.8456 0.5937 0.5937 0.5691 0.5691 0.4933 0.4933 0.0024 0.4337 0.0951 0.0951 0.0569 0.3648 0.3648 0.1930 0.1930 0.1366 0.3339 0.3339 0.3118 0.2741 0.2741 0.2617 0.2617 0.1887 0.1887 0.2031 0.2031 0.2168 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1189.08574675 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403230.89227026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.50949916 PAW double counting = 62007.51487481 -60385.92622271 entropy T*S EENTRO = 0.04529595 eigenvalues EBANDS = -1820.84271001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.38479736 eV energy without entropy = -407.43009330 energy(sigma->0) = -407.39989600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 127) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17809 total energy-change (2. order) : 0.4101073E+01 (-0.8786507E-01) number of electron 674.0000010 magnetization 4.8264277 augmentation part 199.1168751 magnetization 2.7999216 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -2.094093 electrons x Angstroem Tr[quadrupol] -14429.219004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.128289 eV added-field ion interaction -180.053617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15217E+01 rms(broyden)= 0.15217E+01 rms(prec ) = 0.16632E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6284 2.5659 2.5659 1.8847 1.4681 1.4681 1.2073 1.2073 1.2994 0.9317 0.9317 0.8740 0.7904 0.5251 0.5251 0.6322 0.6322 0.5641 0.5641 0.0089 0.0367 0.4311 0.4311 0.1107 0.1107 0.3756 0.3756 0.1196 0.2205 0.2205 0.1630 0.3364 0.3364 0.3113 0.3113 0.1934 0.1934 0.2422 0.2422 0.2272 0.2272 0.2656 0.2656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1173.47037529 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403258.69601260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.22517567 PAW double counting = 62029.36500970 -60407.69280684 entropy T*S EENTRO = 0.04534579 eigenvalues EBANDS = -1777.12180077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.28372480 eV energy without entropy = -403.32907060 energy(sigma->0) = -403.29884007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 128) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16773 total energy-change (2. order) :-0.4146876E+00 (-0.2311628E-02) number of electron 674.0000010 magnetization 4.4995184 augmentation part 199.1181309 magnetization 2.4837596 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -2.090948 electrons x Angstroem Tr[quadrupol] -14429.155969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.127904 eV added-field ion interaction -179.783165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15061E+01 rms(broyden)= 0.15061E+01 rms(prec ) = 0.16480E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6276 2.5345 2.5345 1.8677 1.5246 1.5246 1.0341 1.0341 1.2831 0.9051 0.9051 0.6265 0.6265 0.8739 0.7814 0.7814 0.7841 0.0622 0.5871 0.5871 0.4526 0.4526 0.4862 0.0176 0.1087 0.1087 0.3548 0.3548 0.1214 0.3301 0.3301 0.2574 0.2574 0.1683 0.2069 0.2069 0.1899 0.1899 0.2995 0.2076 0.2623 0.2623 0.2440 0.2607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1173.74121255 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403256.21959093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.90165297 PAW double counting = 62016.13427260 -60394.47609355 entropy T*S EENTRO = 0.04550354 eigenvalues EBANDS = -1779.94635855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.69841241 eV energy without entropy = -403.74391596 energy(sigma->0) = -403.71358026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 129) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17512 total energy-change (2. order) :-0.6993612E-01 (-0.4635802E-02) number of electron 674.0000010 magnetization 4.1136189 augmentation part 199.1357327 magnetization 2.1095301 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -2.026225 electrons x Angstroem Tr[quadrupol] -14428.679959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.120108 eV added-field ion interaction -174.218202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14747E+01 rms(broyden)= 0.14747E+01 rms(prec ) = 0.16149E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6370 2.6384 2.6384 1.8549 1.5752 1.5752 1.4600 1.0614 1.0614 0.9359 0.9359 0.8240 0.8240 0.8482 0.8217 0.6256 0.6256 0.6260 0.6260 0.0662 0.4934 0.4934 0.0227 0.4143 0.1081 0.1081 0.3581 0.3581 0.1325 0.1854 0.1854 0.2562 0.2562 0.3250 0.3250 0.1765 0.2997 0.2747 0.2747 0.2083 0.2083 0.2130 0.2130 0.2568 0.2568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1179.31397132 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403238.75623144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.58424238 PAW double counting = 61984.77628498 -60363.13667746 entropy T*S EENTRO = 0.04562251 eigenvalues EBANDS = -1802.71654979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.76834853 eV energy without entropy = -403.81397104 energy(sigma->0) = -403.78355603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 130) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17673 total energy-change (2. order) :-0.6024854E+00 (-0.1196928E-01) number of electron 674.0000010 magnetization 3.8517888 augmentation part 199.1612668 magnetization 1.8694379 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -1.920056 electrons x Angstroem Tr[quadrupol] -14427.906646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.107851 eV added-field ion interaction -165.089648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14215E+01 rms(broyden)= 0.14215E+01 rms(prec ) = 0.15606E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6419 2.6627 1.8848 1.8848 1.5192 1.4887 1.0505 1.0505 0.9025 0.9025 0.9103 0.9103 0.9001 0.6031 0.6031 0.6940 0.6940 0.7175 0.0124 0.5228 0.4877 0.4087 0.4087 0.0785 0.3664 0.3664 0.1427 0.1579 0.2964 0.2964 0.3126 0.3126 0.2934 0.1962 0.1962 0.2412 0.2412 0.2293 0.2293 0.2394 0.2625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1188.45478220 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403211.48308917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.64594126 PAW double counting = 61947.90227355 -60326.30056754 entropy T*S EENTRO = 0.04537898 eigenvalues EBANDS = -1838.75654218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.37083394 eV energy without entropy = -404.41621292 energy(sigma->0) = -404.38596027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 131) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.2414117E+01 (-0.4328906E+00) number of electron 674.0000010 magnetization 3.5868426 augmentation part 199.7783862 magnetization 2.4064128 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.973029 electrons x Angstroem Tr[quadrupol] -14422.076520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027698 eV added-field ion interaction -77.856393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79097E+00 rms(broyden)= 0.79042E+00 rms(prec ) = 0.84726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6383 2.6592 1.7592 1.7592 1.5888 1.5888 1.0299 1.0299 0.6051 0.6051 0.7282 0.7282 0.9352 0.9352 0.8976 0.8308 0.8308 0.8208 0.8208 0.0112 0.4896 0.4243 0.4243 0.1022 0.3700 0.3700 0.1314 0.1314 0.3199 0.3199 0.2720 0.2720 0.2304 0.2304 0.1922 0.1922 0.2049 0.3020 0.2862 0.2666 0.2373 0.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.76819082 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402996.32431464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.53308738 PAW double counting = 61783.97023749 -60162.46229373 entropy T*S EENTRO = 0.01174194 eigenvalues EBANDS = -2139.40258871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.78495049 eV energy without entropy = -406.79669242 energy(sigma->0) = -406.78886446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 132) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.2229517E+01 (-0.1074927E+00) number of electron 674.0000010 magnetization 2.9600399 augmentation part 199.7543907 magnetization 1.7983648 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -1.174092 electrons x Angstroem Tr[quadrupol] -14423.627873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.040328 eV added-field ion interaction -83.435234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82874E+00 rms(broyden)= 0.82872E+00 rms(prec ) = 0.88623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6397 2.8361 1.6824 1.6824 1.7220 1.0366 1.0366 1.1821 1.1106 1.1106 0.6180 0.6180 0.7324 0.7324 0.9136 0.9136 0.8455 0.8455 0.7984 0.0160 0.5386 0.4182 0.4182 0.1104 0.1104 0.4194 0.1409 0.3768 0.3545 0.3355 0.3355 0.1873 0.2272 0.2272 0.2016 0.2049 0.2102 0.3024 0.2679 0.2679 0.2433 0.2677 0.2677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1270.17672023 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403029.83473181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.29629848 PAW double counting = 61784.19374966 -60162.61784089 entropy T*S EENTRO = 0.01099427 eigenvalues EBANDS = -2099.90161227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.55543336 eV energy without entropy = -404.56642763 energy(sigma->0) = -404.55909812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 133) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17906 total energy-change (2. order) :-0.1220261E+01 (-0.5968261E-02) number of electron 674.0000010 magnetization 2.4337977 augmentation part 199.7337227 magnetization 1.3192537 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -1.281868 electrons x Angstroem Tr[quadrupol] -14423.992725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.048071 eV added-field ion interaction -91.094181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73757E+00 rms(broyden)= 0.73757E+00 rms(prec ) = 0.80949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6448 2.9778 1.7752 1.5731 1.5731 1.1722 1.1722 1.2459 1.2459 1.0585 0.6256 0.6256 0.9055 0.9055 0.8416 0.8416 0.8125 0.6987 0.6987 0.6006 0.0210 0.4322 0.4322 0.0883 0.4391 0.4030 0.1305 0.1428 0.3661 0.3661 0.2780 0.2780 0.3189 0.3044 0.3044 0.2490 0.2490 0.1990 0.1990 0.2109 0.2109 0.2231 0.2696 0.2610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1262.51002923 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403043.24753363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.41745831 PAW double counting = 61780.57236686 -60159.01613116 entropy T*S EENTRO = 0.01074229 eigenvalues EBANDS = -2079.14361545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.77569458 eV energy without entropy = -405.78643687 energy(sigma->0) = -405.77927534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 134) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17919 total energy-change (2. order) : 0.7058023E+00 (-0.2190223E-01) number of electron 674.0000010 magnetization 2.1096912 augmentation part 199.7150932 magnetization 1.0176833 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -1.398187 electrons x Angstroem Tr[quadrupol] -14424.095993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.057191 eV added-field ion interaction -103.531863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67721E+00 rms(broyden)= 0.67721E+00 rms(prec ) = 0.76048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6548 3.1570 1.7131 1.5356 1.5356 1.1693 1.1693 1.3169 1.3169 1.1540 0.6707 0.6707 0.9110 0.9110 0.9157 0.9157 0.8096 0.8096 0.5950 0.5950 0.0201 0.6063 0.4347 0.4347 0.4731 0.0815 0.1361 0.3735 0.3735 0.1555 0.3421 0.1989 0.1989 0.2041 0.2041 0.2218 0.2218 0.2933 0.2933 0.2989 0.2989 0.3006 0.2529 0.2529 0.2657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1250.06322766 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403056.86754263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.12355068 PAW double counting = 61764.68826803 -60143.13163244 entropy T*S EENTRO = 0.00994922 eigenvalues EBANDS = -2053.07670178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.06989229 eV energy without entropy = -405.07984150 energy(sigma->0) = -405.07320869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 135) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17866 total energy-change (2. order) : 0.2584767E-01 (-0.4769196E-02) number of electron 674.0000010 magnetization 2.8917608 augmentation part 199.7105919 magnetization 1.8038853 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -1.386288 electrons x Angstroem Tr[quadrupol] -14423.596176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.056222 eV added-field ion interaction -102.650758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64259E+00 rms(broyden)= 0.64259E+00 rms(prec ) = 0.72519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6350 1.6272 1.6272 1.8166 1.8166 1.3476 1.1102 1.1102 0.9941 0.9941 0.7273 0.7273 0.8804 0.8804 0.8139 0.8139 0.7415 0.7415 0.5435 0.5435 0.0221 0.5912 0.0968 0.4003 0.3821 0.1552 0.3628 0.3408 0.1948 0.1948 0.1937 0.2339 0.2339 0.3096 0.2362 0.2362 0.2548 0.2548 0.2950 0.2905 0.2630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1250.94530173 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403045.52303907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.06752070 PAW double counting = 61747.15110826 -60125.59904939 entropy T*S EENTRO = 0.01068713 eigenvalues EBANDS = -2065.21756296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.04404462 eV energy without entropy = -405.05473175 energy(sigma->0) = -405.04760699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 136) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17905 total energy-change (2. order) : 0.3602361E+01 (-0.6031397E-01) number of electron 674.0000010 magnetization 2.6601249 augmentation part 199.6977959 magnetization 1.5044287 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -1.449125 electrons x Angstroem Tr[quadrupol] -14424.252622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.061434 eV added-field ion interaction -107.303671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78007E+00 rms(broyden)= 0.78006E+00 rms(prec ) = 0.84997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6396 1.6069 1.6069 1.8263 1.8263 1.3197 1.1528 1.1528 1.0649 1.0649 0.8192 0.8192 0.8747 0.8747 0.8640 0.8640 0.6904 0.6904 0.0269 0.5337 0.5337 0.6002 0.5428 0.1012 0.4003 0.3637 0.3637 0.3421 0.1549 0.2355 0.2355 0.1914 0.1914 0.1937 0.2172 0.2172 0.3115 0.2631 0.2631 0.2599 0.2751 0.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1246.28717649 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403063.46750845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.99580502 PAW double counting = 61777.51614256 -60155.89462845 entropy T*S EENTRO = 0.01072250 eigenvalues EBANDS = -2042.01038267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.44168403 eV energy without entropy = -401.45240654 energy(sigma->0) = -401.44525820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 137) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17868 total energy-change (2. order) :-0.8930221E+00 (-0.4874251E-02) number of electron 674.0000010 magnetization 2.5090219 augmentation part 199.6979289 magnetization 1.3547009 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -1.426745 electrons x Angstroem Tr[quadrupol] -14423.146328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.059551 eV added-field ion interaction -114.160188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74260E+00 rms(broyden)= 0.74260E+00 rms(prec ) = 0.81619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6468 1.8265 1.8265 1.6963 1.6963 1.3422 1.3422 1.2590 1.0961 1.0961 0.7610 0.7610 0.9157 0.9157 0.8446 0.8446 0.7144 0.0252 0.6218 0.6218 0.5315 0.5315 0.6138 0.0960 0.4087 0.3592 0.3592 0.3615 0.3615 0.1546 0.2478 0.2478 0.1919 0.1919 0.1920 0.2171 0.2171 0.3119 0.3046 0.2637 0.2637 0.2719 0.2604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1239.43254207 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403047.69011179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.17104811 PAW double counting = 61768.33210106 -60146.71646846 entropy T*S EENTRO = 0.01113439 eigenvalues EBANDS = -2050.99594049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.33470614 eV energy without entropy = -402.34584053 energy(sigma->0) = -402.33841761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 138) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17777 total energy-change (2. order) :-0.8915382E+00 (-0.5626067E-02) number of electron 674.0000010 magnetization 2.4124751 augmentation part 199.7026280 magnetization 1.2556550 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -1.379741 electrons x Angstroem Tr[quadrupol] -14421.000358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.055692 eV added-field ion interaction -139.215525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70897E+00 rms(broyden)= 0.70897E+00 rms(prec ) = 0.78528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6558 1.8898 1.8898 1.7807 1.7807 1.4357 1.4357 1.2713 1.0517 1.0517 0.7579 0.7579 0.9172 0.9172 0.8374 0.8374 0.7599 0.7154 0.7154 0.6183 0.5385 0.5385 0.0238 0.0942 0.4231 0.4231 0.4058 0.1479 0.3669 0.3455 0.1879 0.1879 0.2544 0.2544 0.2118 0.2118 0.2255 0.2255 0.3116 0.3116 0.2688 0.2688 0.2680 0.2837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1214.38106414 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403029.69567555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.30760795 PAW double counting = 61754.67950615 -60133.08602007 entropy T*S EENTRO = 0.01118270 eigenvalues EBANDS = -2043.94489865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.22624439 eV energy without entropy = -403.23742708 energy(sigma->0) = -403.22997195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 139) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17451 total energy-change (2. order) :-0.7335236E+00 (-0.3850908E-02) number of electron 674.0000010 magnetization 2.3239078 augmentation part 199.7128257 magnetization 1.1677422 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -1.331398 electrons x Angstroem Tr[quadrupol] -14419.919503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.051858 eV added-field ion interaction -146.254870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69934E+00 rms(broyden)= 0.69934E+00 rms(prec ) = 0.77155E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6534 2.0575 2.0575 1.4502 1.4502 1.5771 1.5771 1.2597 0.9931 0.9931 1.0718 0.8015 0.8015 0.9294 0.8380 0.8380 0.5589 0.5589 0.0274 0.6702 0.6702 0.5361 0.5361 0.6609 0.6179 0.0968 0.3929 0.3929 0.3827 0.1558 0.3435 0.1869 0.1869 0.2114 0.2114 0.2115 0.2644 0.2644 0.3131 0.2299 0.2895 0.2895 0.2654 0.2654 0.2632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1207.34555352 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403014.50022990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.57417045 PAW double counting = 61744.70116350 -60123.12564982 entropy T*S EENTRO = 0.01148864 eigenvalues EBANDS = -2052.08725333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.95976798 eV energy without entropy = -403.97125662 energy(sigma->0) = -403.96359752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 140) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17044 total energy-change (2. order) :-0.8347298E+00 (-0.4452150E-02) number of electron 674.0000010 magnetization 2.3462438 augmentation part 199.7176391 magnetization 1.1984179 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -1.286374 electrons x Angstroem Tr[quadrupol] -14419.218466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.048410 eV added-field ion interaction -148.985052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69141E+00 rms(broyden)= 0.69141E+00 rms(prec ) = 0.76260E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6610 2.1177 2.1177 1.7206 1.7206 1.7174 1.1670 0.9380 0.9380 0.8382 0.8382 0.9963 0.9364 0.9364 0.8267 0.4270 0.4270 0.7216 0.6254 0.6254 0.6196 0.0173 0.5056 0.1147 0.3579 0.3470 0.3470 0.2879 0.2879 0.3316 0.3027 0.1872 0.1956 0.1956 0.2263 0.2263 0.2828 0.2647 0.2647 0.2307 0.2124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1204.61881973 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403002.91147624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.80824044 PAW double counting = 61733.50261567 -60111.94193337 entropy T*S EENTRO = 0.01139052 eigenvalues EBANDS = -2061.00314345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.79449774 eV energy without entropy = -404.80588827 energy(sigma->0) = -404.79829458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 141) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17387 total energy-change (2. order) : 0.9499066E+00 (-0.4216333E-02) number of electron 674.0000010 magnetization 2.2787799 augmentation part 199.7230530 magnetization 1.1134231 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -1.259844 electrons x Angstroem Tr[quadrupol] -14419.032046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.046434 eV added-field ion interaction -142.153480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70975E+00 rms(broyden)= 0.70975E+00 rms(prec ) = 0.77746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6604 2.3165 2.0229 1.7299 1.5755 1.5755 1.2548 1.0793 1.0793 0.5899 0.5899 0.9770 0.9178 0.9178 0.7380 0.7380 0.8276 0.7188 0.6228 0.6228 0.6292 0.0136 0.5136 0.1122 0.3873 0.3873 0.2845 0.2845 0.3378 0.3378 0.3064 0.3064 0.2826 0.2544 0.2544 0.1874 0.1874 0.2064 0.2064 0.2525 0.2387 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1211.45236825 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402991.72139786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.50776585 PAW double counting = 61715.34151169 -60093.77232535 entropy T*S EENTRO = 0.01184025 eigenvalues EBANDS = -2078.78534296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.84459116 eV energy without entropy = -403.85643141 energy(sigma->0) = -403.84853791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 142) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16769 total energy-change (2. order) :-0.2667235E+00 (-0.1636365E-02) number of electron 674.0000010 magnetization 2.2456675 augmentation part 199.7296897 magnetization 1.0807379 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -1.209570 electrons x Angstroem Tr[quadrupol] -14418.867342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042802 eV added-field ion interaction -132.871923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70761E+00 rms(broyden)= 0.70761E+00 rms(prec ) = 0.77333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6710 2.7218 1.9073 1.5662 1.5662 1.3722 1.3722 0.9227 0.9227 1.0768 1.0768 0.9620 0.9620 0.9652 0.7982 0.7982 0.8300 0.7258 0.5893 0.5893 0.6320 0.0106 0.4981 0.3775 0.3775 0.1137 0.3664 0.3449 0.3089 0.3089 0.2761 0.2761 0.3094 0.3030 0.1832 0.1832 0.2065 0.2065 0.2070 0.2070 0.2676 0.2484 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1220.73755678 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402979.35152172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.20174738 PAW double counting = 61697.98296436 -60076.42978081 entropy T*S EENTRO = 0.01180944 eigenvalues EBANDS = -2100.38507905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.11131466 eV energy without entropy = -404.12312409 energy(sigma->0) = -404.11525114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 143) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17163 total energy-change (2. order) :-0.5466623E+00 (-0.4466906E-02) number of electron 674.0000010 magnetization 2.2206190 augmentation part 199.7411930 magnetization 1.0545470 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -1.130745 electrons x Angstroem Tr[quadrupol] -14418.379037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037405 eV added-field ion interaction -124.212982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70369E+00 rms(broyden)= 0.70369E+00 rms(prec ) = 0.76638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6876 3.1939 1.9127 1.6871 1.6871 1.5834 1.5834 1.0412 1.0412 1.0938 1.0938 0.7328 0.7328 0.8309 0.8309 0.8889 0.4574 0.4574 0.8078 0.7394 0.0099 0.6167 0.6167 0.5484 0.5139 0.1121 0.4077 0.2257 0.2257 0.1780 0.1841 0.2072 0.2072 0.2108 0.2517 0.2517 0.3443 0.3021 0.3021 0.3315 0.3173 0.2521 0.2718 0.2812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1229.40189428 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402960.60205573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.63833066 PAW double counting = 61676.44130110 -60054.90823797 entropy T*S EENTRO = 0.01193663 eigenvalues EBANDS = -2127.76213491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.65797698 eV energy without entropy = -404.66991361 energy(sigma->0) = -404.66195585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 144) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16314 total energy-change (2. order) :-0.3491982E+00 (-0.2400336E-02) number of electron 674.0000010 magnetization 2.1368568 augmentation part 199.7473407 magnetization 0.9713389 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -1.087551 electrons x Angstroem Tr[quadrupol] -14418.088482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034602 eV added-field ion interaction -119.468042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70407E+00 rms(broyden)= 0.70407E+00 rms(prec ) = 0.76507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6971 3.0104 2.2020 1.7215 1.7215 1.6205 1.6205 1.0937 1.0937 0.7870 0.7870 1.0892 1.0892 0.8797 0.8797 0.9007 0.7940 0.5492 0.5492 0.7370 0.6521 0.6521 0.0092 0.4956 0.4956 0.1119 0.4083 0.2920 0.2920 0.1788 0.1857 0.2052 0.2052 0.2048 0.2048 0.3198 0.3198 0.3392 0.3305 0.3176 0.2463 0.2607 0.2607 0.2725 0.2845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1234.14963763 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402949.63340514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.32450551 PAW double counting = 61661.76852564 -60040.24813750 entropy T*S EENTRO = 0.01199341 eigenvalues EBANDS = -2143.50128374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.00717523 eV energy without entropy = -405.01916864 energy(sigma->0) = -405.01117303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 145) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17311 total energy-change (2. order) :-0.7635706E+00 (-0.6972730E-02) number of electron 674.0000010 magnetization 2.2358752 augmentation part 199.7579460 magnetization 1.0742014 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -1.018903 electrons x Angstroem Tr[quadrupol] -14417.603802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030371 eV added-field ion interaction -111.927062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70974E+00 rms(broyden)= 0.70974E+00 rms(prec ) = 0.76718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7550 5.3962 1.9874 1.6794 1.6794 1.5427 1.3525 1.3525 1.2458 1.0119 1.0119 0.8535 0.8535 0.8236 0.7707 0.7398 0.5040 0.5040 0.5936 0.5936 0.0119 0.4668 0.3762 0.3762 0.4302 0.3879 0.1349 0.3505 0.3171 0.2788 0.2788 0.2799 0.2684 0.2684 0.1870 0.1864 0.2430 0.2275 0.2140 0.2140 0.2069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1241.69484794 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402931.51616811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.62089566 PAW double counting = 61635.64312919 -60014.14492171 entropy T*S EENTRO = 0.01205788 eigenvalues EBANDS = -2169.20157567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.77074585 eV energy without entropy = -405.78280373 energy(sigma->0) = -405.77476514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 146) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17071 total energy-change (2. order) : 0.6036693E+00 (-0.2920079E-02) number of electron 674.0000010 magnetization 2.1273795 augmentation part 199.7549310 magnetization 0.9652421 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -1.055350 electrons x Angstroem Tr[quadrupol] -14417.734447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032583 eV added-field ion interaction -119.079540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71307E+00 rms(broyden)= 0.71307E+00 rms(prec ) = 0.77221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7431 4.9819 2.0084 1.5692 1.5692 1.5599 1.5599 1.5312 1.2478 1.0367 1.0367 0.8771 0.8771 0.8121 0.7514 0.7514 0.5152 0.5152 0.6012 0.6012 0.0170 0.4938 0.3847 0.3847 0.4068 0.4068 0.1356 0.3777 0.3172 0.1844 0.1844 0.2029 0.2029 0.2211 0.2211 0.2767 0.2767 0.2520 0.2779 0.2779 0.2819 0.2819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1234.54015880 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402941.00580570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.17593146 PAW double counting = 61642.52918509 -60021.01247106 entropy T*S EENTRO = 0.01203752 eigenvalues EBANDS = -2152.52710157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.16707650 eV energy without entropy = -405.17911402 energy(sigma->0) = -405.17108901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 147) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17417 total energy-change (2. order) :-0.7775272E+00 (-0.4437095E-02) number of electron 674.0000010 magnetization 2.1177928 augmentation part 199.7600000 magnetization 0.9632451 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -1.015272 electrons x Angstroem Tr[quadrupol] -14417.221763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030155 eV added-field ion interaction -117.586525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72221E+00 rms(broyden)= 0.72221E+00 rms(prec ) = 0.77929E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7418 4.5367 1.8614 1.8614 1.9628 1.5522 1.5522 1.5041 1.2834 1.0647 1.0647 0.8893 0.8642 0.8120 0.7580 0.7580 0.6522 0.6522 0.0119 0.5324 0.5324 0.5214 0.4555 0.3882 0.3882 0.1373 0.4080 0.4080 0.1842 0.1842 0.1947 0.2839 0.2839 0.2161 0.2161 0.2293 0.2293 0.3185 0.3185 0.2538 0.2538 0.2879 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1236.03560158 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402928.42595397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46906916 PAW double counting = 61622.37287683 -60000.86476266 entropy T*S EENTRO = 0.01189437 eigenvalues EBANDS = -2166.66431796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.94460369 eV energy without entropy = -405.95649806 energy(sigma->0) = -405.94856848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 148) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15056 total energy-change (2. order) :-0.3353418E+00 (-0.1182747E-02) number of electron 674.0000010 magnetization 2.1178178 augmentation part 199.7620471 magnetization 0.9644852 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.987415 electrons x Angstroem Tr[quadrupol] -14417.035156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028523 eV added-field ion interaction -114.360237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72947E+00 rms(broyden)= 0.72947E+00 rms(prec ) = 0.78508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7552 4.4591 2.1053 2.1053 2.0060 1.5701 1.5701 1.5687 1.4223 1.0495 1.0495 0.9800 0.7772 0.7772 0.8213 0.7870 0.7870 0.7300 0.0032 0.4987 0.4987 0.5199 0.5199 0.3882 0.3882 0.4106 0.4106 0.4027 0.1352 0.2863 0.2863 0.1838 0.1838 0.2005 0.2005 0.2153 0.2153 0.3177 0.3070 0.2580 0.2580 0.2866 0.2661 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1239.26352164 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402921.08359979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.16397945 PAW double counting = 61611.67630824 -59990.16842765 entropy T*S EENTRO = 0.01190827 eigenvalues EBANDS = -2177.26462460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.27994548 eV energy without entropy = -406.29185375 energy(sigma->0) = -406.28391490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 149) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7588 total energy-change (2. order) : 0.7725569E-03 (-0.5286094E-05) number of electron 674.0000010 magnetization 2.0604135 augmentation part 199.7620472 magnetization 0.9071594 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.987426 electrons x Angstroem Tr[quadrupol] -14417.035216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028524 eV added-field ion interaction -114.361468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73050E+00 rms(broyden)= 0.73050E+00 rms(prec ) = 0.78603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7348 4.2434 2.1100 2.1100 2.0179 1.5584 1.5584 1.5684 1.2904 1.0544 1.0544 0.9347 0.9347 0.7984 0.7984 0.8108 0.8108 0.7172 0.0231 0.5013 0.5013 0.0180 0.5134 0.4848 0.4357 0.4357 0.4038 0.4038 0.1267 0.3670 0.3069 0.3069 0.3182 0.1838 0.1831 0.2510 0.2510 0.2023 0.2086 0.2086 0.2280 0.2840 0.2840 0.2645 0.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1239.26228929 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402921.08852540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.16482031 PAW double counting = 61611.69295042 -59990.18510887 entropy T*S EENTRO = 0.01190778 eigenvalues EBANDS = -2177.25849542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.27917292 eV energy without entropy = -406.29108070 energy(sigma->0) = -406.28314218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 150) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17183 total energy-change (2. order) :-0.8396727E+00 (-0.6865155E-02) number of electron 674.0000010 magnetization 2.1517766 augmentation part 199.7703347 magnetization 1.0016030 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 -0.911330 electrons x Angstroem Tr[quadrupol] -14416.398533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024297 eV added-field ion interaction -108.267339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74239E+00 rms(broyden)= 0.74239E+00 rms(prec ) = 0.79464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7869 7.4791 1.9926 1.7618 1.6625 1.6625 1.1163 1.1163 1.1208 0.9471 0.9471 0.9304 0.8178 0.8178 0.6543 0.6543 0.7084 0.4639 0.4639 0.0215 0.0169 0.5056 0.5056 0.5269 0.4446 0.4055 0.4055 0.1353 0.3497 0.1747 0.1914 0.1914 0.2385 0.2385 0.2079 0.2268 0.2670 0.2670 0.2892 0.2892 0.2613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1245.36064590 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402901.52254491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.38145350 PAW double counting = 61583.23013618 -59961.73909515 entropy T*S EENTRO = 0.01184454 eigenvalues EBANDS = -2202.96227461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.11884558 eV energy without entropy = -407.13069011 energy(sigma->0) = -407.12279376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 151) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15530 total energy-change (2. order) : 0.3176391E+00 (-0.6235892E-03) number of electron 674.0000010 magnetization 2.1187189 augmentation part 199.7725157 magnetization 0.9577864 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.902775 electrons x Angstroem Tr[quadrupol] -14417.155481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023843 eV added-field ion interaction -91.089785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74835E+00 rms(broyden)= 0.74835E+00 rms(prec ) = 0.80191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7773 7.3040 2.1116 1.7629 1.6036 1.6036 1.3181 1.0991 1.0991 0.9533 0.9533 0.8686 0.8448 0.7086 0.7086 0.7045 0.7045 0.6121 0.6121 0.0267 0.4510 0.4510 0.0218 0.5304 0.0979 0.4133 0.4133 0.4164 0.3227 0.3227 0.1734 0.2433 0.2433 0.1868 0.1953 0.2079 0.2210 0.2324 0.2959 0.2841 0.2841 0.2623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1262.53865370 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402899.93620755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.64683436 PAW double counting = 61572.36117343 -59950.87081962 entropy T*S EENTRO = 0.01183229 eigenvalues EBANDS = -2221.67366206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.80120649 eV energy without entropy = -406.81303878 energy(sigma->0) = -406.80515058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 152) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15236 total energy-change (2. order) : 0.9618835E-03 (-0.2320648E-03) number of electron 674.0000010 magnetization 2.1093621 augmentation part 199.7767207 magnetization 0.9485732 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.871326 electrons x Angstroem Tr[quadrupol] -14417.370198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022211 eV added-field ion interaction -80.117509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75361E+00 rms(broyden)= 0.75361E+00 rms(prec ) = 0.80413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7832 7.4287 2.1764 1.6894 1.6894 1.4914 1.4914 1.0795 1.0795 1.1598 0.9523 0.9523 0.8769 0.8606 0.8606 0.6313 0.6313 0.6986 0.0327 0.4605 0.4605 0.5482 0.0282 0.4778 0.3779 0.3779 0.1016 0.4143 0.3637 0.3637 0.1713 0.3176 0.1885 0.2014 0.2014 0.2557 0.2557 0.2893 0.2893 0.2172 0.2304 0.2659 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1273.51256188 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402893.07293209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.58718353 PAW double counting = 61562.15905914 -59940.67206988 entropy T*S EENTRO = 0.01190352 eigenvalues EBANDS = -2239.44693967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.80024460 eV energy without entropy = -406.81214813 energy(sigma->0) = -406.80421244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 153) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13113 total energy-change (2. order) : 0.6970327E-01 (-0.1671080E-03) number of electron 674.0000010 magnetization 2.1180102 augmentation part 199.7781370 magnetization 0.9570810 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.857227 electrons x Angstroem Tr[quadrupol] -14417.419084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021498 eV added-field ion interaction -76.263474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75746E+00 rms(broyden)= 0.75746E+00 rms(prec ) = 0.80689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7955 7.5958 2.2593 1.9421 1.9421 1.5250 1.5250 1.2945 1.0799 1.0799 0.9636 0.9636 0.8672 0.8445 0.8445 0.6850 0.6850 0.6968 0.0359 0.4596 0.4596 0.0289 0.5480 0.0886 0.3732 0.3732 0.4394 0.4394 0.1530 0.3812 0.3756 0.3571 0.1805 0.1894 0.2540 0.2540 0.2906 0.2906 0.2742 0.2574 0.2574 0.2302 0.2101 0.2131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1277.36730976 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402890.27597285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.62172562 PAW double counting = 61552.88445693 -59931.39717293 entropy T*S EENTRO = 0.01188178 eigenvalues EBANDS = -2246.06375861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.73054133 eV energy without entropy = -406.74242312 energy(sigma->0) = -406.73450193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 154) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9463 total energy-change (2. order) : 0.5064046E-01 (-0.1076918E-03) number of electron 674.0000010 magnetization 2.1206803 augmentation part 199.7784230 magnetization 0.9594708 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.858248 electrons x Angstroem Tr[quadrupol] -14417.546659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021549 eV added-field ion interaction -73.793568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75812E+00 rms(broyden)= 0.75812E+00 rms(prec ) = 0.80781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7927 7.5067 2.5896 1.9972 1.8797 1.5593 1.5593 1.2871 1.0727 1.0727 0.9601 0.9601 0.8548 0.8548 0.8409 0.7210 0.7210 0.6958 0.0930 0.4582 0.4582 0.5453 0.0347 0.0347 0.4721 0.4721 0.3474 0.3474 0.3765 0.3765 0.3492 0.1571 0.3251 0.2545 0.2545 0.2928 0.2928 0.1824 0.1982 0.1982 0.2063 0.2700 0.2690 0.2522 0.2275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1279.83716429 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402890.42532469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.65709522 PAW double counting = 61550.28592123 -59928.79646997 entropy T*S EENTRO = 0.01187345 eigenvalues EBANDS = -2248.37114937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.67990087 eV energy without entropy = -406.69177432 energy(sigma->0) = -406.68385869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 155) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8423 total energy-change (2. order) : 0.3875938E-01 (-0.4756992E-04) number of electron 674.0000010 magnetization 2.1367583 augmentation part 199.7789926 magnetization 0.9755289 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.854516 electrons x Angstroem Tr[quadrupol] -14417.653010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021362 eV added-field ion interaction -70.923151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75991E+00 rms(broyden)= 0.75991E+00 rms(prec ) = 0.80928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7602 5.0712 2.8036 1.9231 1.9231 1.6071 1.6071 1.1620 1.1620 0.9146 0.9146 0.8356 0.8356 0.7624 0.7115 0.6157 0.6157 0.0345 0.5552 0.4425 0.4425 0.0150 0.4788 0.4203 0.4203 0.3991 0.3365 0.3365 0.1114 0.3396 0.3042 0.2875 0.2875 0.1679 0.1869 0.2572 0.2572 0.2028 0.2171 0.2171 0.2255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.70776908 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402889.78298267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.67846984 PAW double counting = 61546.94835680 -59925.45782956 entropy T*S EENTRO = 0.01186840 eigenvalues EBANDS = -2251.86778233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.64114149 eV energy without entropy = -406.65300989 energy(sigma->0) = -406.64509762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 156) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15612 total energy-change (2. order) :-0.1433339E+00 (-0.3615893E-03) number of electron 674.0000010 magnetization 2.1344253 augmentation part 199.7863673 magnetization 0.9722173 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.812425 electrons x Angstroem Tr[quadrupol] -14417.440029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019309 eV added-field ion interaction -65.005708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77757E+00 rms(broyden)= 0.77757E+00 rms(prec ) = 0.82444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7593 5.1169 2.8228 2.0082 2.0082 1.6092 1.6092 1.1660 1.1660 0.8456 0.8456 0.9121 0.9121 0.6516 0.6516 0.7623 0.7261 0.0278 0.0237 0.4424 0.4424 0.5493 0.1120 0.4817 0.3753 0.3753 0.4306 0.4306 0.4023 0.3432 0.1652 0.3054 0.2910 0.2910 0.2684 0.2684 0.2533 0.1830 0.2212 0.2212 0.2014 0.2103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.62726456 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402879.16862606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.47313833 PAW double counting = 61520.67047853 -59899.18145705 entropy T*S EENTRO = 0.01178165 eigenvalues EBANDS = -2268.33804436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.78447544 eV energy without entropy = -406.79625708 energy(sigma->0) = -406.78840265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 157) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13209 total energy-change (2. order) : 0.5423168E-01 (-0.9505181E-04) number of electron 674.0000010 magnetization 2.1207329 augmentation part 199.7876774 magnetization 0.9594294 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.803676 electrons x Angstroem Tr[quadrupol] -14417.360675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018896 eV added-field ion interaction -64.305667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78802E+00 rms(broyden)= 0.78802E+00 rms(prec ) = 0.83421E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7754 5.2008 3.0786 2.0755 1.8332 1.8332 1.5960 1.5960 1.0497 1.0497 0.9651 0.9651 0.7247 0.7247 0.7511 0.7511 0.7551 0.0238 0.0518 0.5369 0.5369 0.4340 0.4340 0.0836 0.4745 0.3828 0.3828 0.4085 0.4085 0.1452 0.3281 0.3281 0.3052 0.2929 0.2709 0.2709 0.1824 0.1901 0.2588 0.2509 0.2024 0.2132 0.2199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.32771853 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402876.62149486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.49950631 PAW double counting = 61510.27738090 -59888.78419226 entropy T*S EENTRO = 0.01173273 eigenvalues EBANDS = -2271.56188407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.73024376 eV energy without entropy = -406.74197649 energy(sigma->0) = -406.73415467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 158) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15573 total energy-change (2. order) : 0.1706592E+00 (-0.5243950E-03) number of electron 674.0000010 magnetization 2.1442968 augmentation part 199.7971619 magnetization 0.9824723 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.761936 electrons x Angstroem Tr[quadrupol] -14416.750748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016984 eV added-field ion interaction -65.512490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81833E+00 rms(broyden)= 0.81833E+00 rms(prec ) = 0.86167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7863 4.4621 4.4621 2.3157 1.8372 1.8372 1.5903 1.5903 1.0436 1.0436 0.9803 0.9803 0.8016 0.7456 0.7456 0.0927 0.6958 0.5682 0.5682 0.5812 0.5812 0.0505 0.0505 0.4185 0.4185 0.4749 0.1269 0.4212 0.4072 0.3736 0.3303 0.3303 0.3128 0.3084 0.2674 0.2674 0.2579 0.2467 0.2467 0.1803 0.1929 0.2076 0.1984 0.2002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.12280803 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402864.12396028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.54096223 PAW double counting = 61476.71637504 -59855.22260119 entropy T*S EENTRO = 0.01168964 eigenvalues EBANDS = -2282.72584698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.55958456 eV energy without entropy = -406.57127419 energy(sigma->0) = -406.56348110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 159) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14067 total energy-change (2. order) : 0.1226018E+00 (-0.3312548E-03) number of electron 674.0000010 magnetization 2.1558531 augmentation part 199.8010844 magnetization 0.9916453 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.739346 electrons x Angstroem Tr[quadrupol] -14416.485217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015992 eV added-field ion interaction -65.776139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84031E+00 rms(broyden)= 0.84031E+00 rms(prec ) = 0.88158E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8040 4.9182 4.9182 2.4145 1.8165 1.8165 1.5844 1.5844 1.0492 1.0492 0.9754 0.9754 0.6932 0.6932 0.8024 0.7481 0.7481 0.6960 0.0548 0.5633 0.5633 0.4158 0.4158 0.0730 0.0730 0.4705 0.4439 0.1224 0.4213 0.3668 0.3668 0.3637 0.3174 0.3072 0.1807 0.1887 0.1979 0.2089 0.2089 0.2595 0.2595 0.2780 0.2608 0.2608 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.86015049 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402858.47697034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.58493155 PAW double counting = 61457.80866579 -59836.30849902 entropy T*S EENTRO = 0.01164483 eigenvalues EBANDS = -2288.03789500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.43698274 eV energy without entropy = -406.44862757 energy(sigma->0) = -406.44086435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 160) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13788 total energy-change (2. order) : 0.7646973E-01 (-0.2306823E-03) number of electron 674.0000010 magnetization 1.5769102 augmentation part 199.8064676 magnetization 0.4109693 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.711786 electrons x Angstroem Tr[quadrupol] -14416.160552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014822 eV added-field ion interaction -65.447937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86682E+00 rms(broyden)= 0.86682E+00 rms(prec ) = 0.90618E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7066 3.2715 2.8232 2.0165 1.7252 1.3848 1.3848 1.1989 0.9784 0.9784 0.1467 0.9230 0.6883 0.6883 0.8415 0.7552 0.7552 0.0913 0.0913 0.5749 0.5749 0.5571 0.4958 0.4958 0.4479 0.4479 0.1157 0.3893 0.3385 0.3385 0.1847 0.1847 0.2042 0.2105 0.3197 0.2534 0.2534 0.2640 0.2833 0.2833 0.3029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.18952323 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402850.98938446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.58419264 PAW double counting = 61436.50566075 -59815.00095032 entropy T*S EENTRO = 0.01160814 eigenvalues EBANDS = -2295.78215197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.36051301 eV energy without entropy = -406.37212115 energy(sigma->0) = -406.36438239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 161) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.9711044E+01 (-0.1744010E+01) number of electron 674.0000010 magnetization 1.5788809 augmentation part 200.5011798 magnetization 1.2228938 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.367829 electrons x Angstroem Tr[quadrupol] -14407.778265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003958 eV added-field ion interaction 33.821508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15420E+01 rms(broyden)= 0.15412E+01 rms(prec ) = 0.15626E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7181 3.6395 2.4929 2.1748 2.1748 1.7170 1.3086 1.0750 1.0750 0.9759 0.9759 0.8497 0.8497 0.2009 0.8466 0.7284 0.7284 0.0434 0.0434 0.5539 0.5539 0.5759 0.0765 0.4667 0.4667 0.4674 0.4674 0.1154 0.3584 0.3584 0.1822 0.1880 0.2043 0.2117 0.3412 0.3198 0.2515 0.2515 0.2647 0.2828 0.2883 0.2963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.46983115 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402569.78639224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30962328 PAW double counting = 60972.64910889 -59351.29168881 entropy T*S EENTRO = -0.00674631 eigenvalues EBANDS = -2680.53628189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07155696 eV energy without entropy = -416.06481065 energy(sigma->0) = -416.06930819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 162) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17579 total energy-change (2. order) : 0.1001225E+00 (-0.5149280E-01) number of electron 674.0000010 magnetization 1.6146165 augmentation part 200.3336565 magnetization 1.3200857 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.320884 electrons x Angstroem Tr[quadrupol] -14408.316088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003012 eV added-field ion interaction 29.504893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16243E+01 rms(broyden)= 0.16242E+01 rms(prec ) = 0.16320E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7057 3.7169 2.4496 2.4496 1.8429 1.8429 1.2950 1.1890 1.1890 0.9166 0.9166 0.8360 0.8360 0.1879 0.8512 0.7194 0.7194 0.6112 0.6112 0.0527 0.0527 0.0842 0.0842 0.4819 0.4819 0.4954 0.1173 0.4193 0.4193 0.3642 0.3642 0.1822 0.1878 0.2017 0.2144 0.3193 0.2520 0.2520 0.2702 0.2879 0.2848 0.2848 0.3057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.15416242 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402585.46242595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37192477 PAW double counting = 60991.90562972 -59370.54472544 entropy T*S EENTRO = -0.00342873 eigenvalues EBANDS = -2660.51356021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97143445 eV energy without entropy = -415.96800572 energy(sigma->0) = -415.97029154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 163) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14622 total energy-change (2. order) : 0.7204454E-01 (-0.4647419E-03) number of electron 674.0000010 magnetization 1.6337407 augmentation part 200.3197042 magnetization 1.3458036 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.299228 electrons x Angstroem Tr[quadrupol] -14408.536687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002619 eV added-field ion interaction 27.513719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16244E+01 rms(broyden)= 0.16244E+01 rms(prec ) = 0.16314E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6914 3.4087 2.4859 2.4859 1.8385 1.8385 1.3389 1.1728 1.1728 0.9170 0.9170 0.8485 0.8485 0.2374 0.8486 0.7422 0.7422 0.1363 0.1363 0.0359 0.0359 0.6159 0.6159 0.1005 0.4800 0.4800 0.4944 0.1305 0.4202 0.4202 0.3700 0.3700 0.1873 0.1822 0.2045 0.2156 0.3156 0.3002 0.3002 0.2471 0.2559 0.2682 0.2883 0.2800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.16338095 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402592.65257140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.40182099 PAW double counting = 60998.69200995 -59377.33027763 entropy T*S EENTRO = -0.00332149 eigenvalues EBANDS = -2651.29142025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89938991 eV energy without entropy = -415.89606842 energy(sigma->0) = -415.89828275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 164) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12480 total energy-change (2. order) : 0.4050014E-01 (-0.1247885E-03) number of electron 674.0000010 magnetization 1.7049129 augmentation part 200.3159845 magnetization 1.4185947 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.285160 electrons x Angstroem Tr[quadrupol] -14408.675347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002379 eV added-field ion interaction 26.220191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16123E+01 rms(broyden)= 0.16123E+01 rms(prec ) = 0.16190E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6992 3.1639 2.5676 2.5676 2.1423 1.7616 1.3132 1.2424 1.1507 0.2748 0.9394 0.9394 0.8053 0.8053 0.8491 0.5023 0.5023 0.7495 0.7495 0.6109 0.6109 0.0349 0.0349 0.5328 0.1411 0.1411 0.1327 0.4724 0.4233 0.4233 0.4283 0.3629 0.3629 0.1830 0.1905 0.1924 0.2131 0.2433 0.2497 0.3181 0.3064 0.2684 0.2888 0.2888 0.2833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.87009379 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402597.14898147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.41283591 PAW double counting = 61006.36944711 -59385.01028984 entropy T*S EENTRO = -0.00320593 eigenvalues EBANDS = -2645.46977830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85888977 eV energy without entropy = -415.85568385 energy(sigma->0) = -415.85782113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 165) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17032 total energy-change (2. order) : 0.2114399E-01 (-0.9905610E-03) number of electron 674.0000010 magnetization 2.5018783 augmentation part 200.3107940 magnetization 2.2110286 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.262037 electrons x Angstroem Tr[quadrupol] -14408.850312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002009 eV added-field ion interaction 24.094007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16113E+01 rms(broyden)= 0.16113E+01 rms(prec ) = 0.16179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6848 3.2324 3.0478 1.8414 1.8414 0.3559 1.2129 1.0706 1.0706 0.9094 0.9094 0.9200 0.9200 0.6915 0.6915 0.7791 0.7791 0.7280 0.0339 0.0339 0.5206 0.4691 0.4691 0.1519 0.1519 0.1373 0.4075 0.4075 0.3575 0.3575 0.3730 0.1823 0.3280 0.2006 0.2165 0.2957 0.2373 0.2814 0.2517 0.2682 0.2584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.74427944 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402603.95967756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42201477 PAW double counting = 61002.67289680 -59381.31156268 entropy T*S EENTRO = -0.00319514 eigenvalues EBANDS = -2636.52349038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83774578 eV energy without entropy = -415.83455065 energy(sigma->0) = -415.83668074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 166) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17919 total energy-change (2. order) : 0.5672339E+00 (-0.4528631E-01) number of electron 674.0000010 magnetization 2.5265343 augmentation part 200.4392354 magnetization 2.1370609 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.463619 electrons x Angstroem Tr[quadrupol] -14408.440160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006288 eV added-field ion interaction 39.862724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18426E+01 rms(broyden)= 0.18426E+01 rms(prec ) = 0.18522E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6912 3.4713 3.0439 1.9344 1.9344 1.3836 1.1213 1.1213 0.2579 0.8768 0.8768 0.9492 0.9492 0.9020 0.7418 0.6153 0.6153 0.6269 0.6269 0.0372 0.0372 0.5017 0.4433 0.4433 0.3706 0.3706 0.3958 0.3958 0.1385 0.1630 0.1630 0.3233 0.3233 0.1846 0.2005 0.3082 0.2184 0.2533 0.2533 0.2797 0.2634 0.2247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.50871704 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402583.58209836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30559025 PAW double counting = 60976.78424978 -59355.40876469 entropy T*S EENTRO = -0.00296120 eigenvalues EBANDS = -2672.99623370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.27051192 eV energy without entropy = -415.26755072 energy(sigma->0) = -415.26952486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 167) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17805 total energy-change (2. order) : 0.4940764E-01 (-0.6592906E-02) number of electron 674.0000010 magnetization 2.6476384 augmentation part 200.3553022 magnetization 2.2934629 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.363105 electrons x Angstroem Tr[quadrupol] -14409.096196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003857 eV added-field ion interaction 30.137044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17754E+01 rms(broyden)= 0.17754E+01 rms(prec ) = 0.17807E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6988 3.2237 3.2237 1.8713 1.8713 1.7183 0.2937 1.0399 1.0399 1.0687 1.0687 1.0467 0.9060 0.9060 0.7049 0.7049 0.6846 0.6585 0.6585 0.0337 0.0337 0.5254 0.4652 0.4652 0.4011 0.4011 0.4088 0.3453 0.3453 0.1402 0.2076 0.2076 0.1720 0.3182 0.3182 0.1843 0.2079 0.2079 0.2421 0.2801 0.2718 0.2632 0.2148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.78546847 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402608.00581274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.17950901 PAW double counting = 61019.51245778 -59398.10647977 entropy T*S EENTRO = -0.00258614 eigenvalues EBANDS = -2638.70464985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22110428 eV energy without entropy = -415.21851814 energy(sigma->0) = -415.22024223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 168) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17742 total energy-change (2. order) : 0.1764788E+00 (-0.9838093E-02) number of electron 674.0000010 magnetization 2.7378076 augmentation part 200.3268097 magnetization 2.3697185 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.272866 electrons x Angstroem Tr[quadrupol] -14409.953628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002178 eV added-field ion interaction 21.833195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17116E+01 rms(broyden)= 0.17116E+01 rms(prec ) = 0.17151E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7040 3.4448 3.0602 2.4129 1.7280 1.7280 0.3160 1.0998 1.0998 1.0263 1.0263 1.0468 0.8809 0.8809 0.7232 0.7232 0.7086 0.0335 0.0335 0.6467 0.6407 0.5505 0.5505 0.3400 0.3400 0.4263 0.3866 0.3866 0.3943 0.3943 0.1341 0.1624 0.1624 0.1818 0.3226 0.1987 0.3103 0.2909 0.2799 0.2158 0.2222 0.2630 0.2457 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.48329863 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402635.86223597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.23274494 PAW double counting = 61069.82141511 -59448.39153067 entropy T*S EENTRO = -0.00157435 eigenvalues EBANDS = -2602.44773214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.04462549 eV energy without entropy = -415.04305114 energy(sigma->0) = -415.04410070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 169) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17352 total energy-change (2. order) : 0.4779276E-01 (-0.3262634E-02) number of electron 674.0000010 magnetization 2.7470759 augmentation part 200.3296007 magnetization 2.3598797 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.250457 electrons x Angstroem Tr[quadrupol] -14410.142944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001835 eV added-field ion interaction 20.040149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17087E+01 rms(broyden)= 0.17087E+01 rms(prec ) = 0.17118E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7089 3.8639 2.8252 2.5165 1.7378 1.7378 1.1305 1.0806 1.0806 1.0069 1.0069 0.8723 0.8723 0.2343 0.7028 0.7028 0.6478 0.6478 0.7258 0.6593 0.6010 0.4581 0.4581 0.0382 0.0382 0.4134 0.4134 0.4187 0.3802 0.3802 0.1360 0.1615 0.1615 0.3311 0.3311 0.1815 0.1936 0.2114 0.2286 0.2286 0.3085 0.2515 0.2706 0.2630 0.2820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.69059538 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402641.41115635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.24578242 PAW double counting = 61091.48180304 -59470.04346796 entropy T*S EENTRO = -0.00093121 eigenvalues EBANDS = -2595.08044700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99683273 eV energy without entropy = -414.99590151 energy(sigma->0) = -414.99652232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 170) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17565 total energy-change (2. order) : 0.2433532E-01 (-0.4327628E-02) number of electron 674.0000010 magnetization 2.6398013 augmentation part 200.3155313 magnetization 2.2434286 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.177624 electrons x Angstroem Tr[quadrupol] -14410.759185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000923 eV added-field ion interaction 12.622635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16332E+01 rms(broyden)= 0.16332E+01 rms(prec ) = 0.16356E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6872 3.4889 2.4664 1.6654 1.6654 1.3197 1.3197 0.5256 1.0641 1.0641 1.1218 1.0145 0.8271 0.8271 0.6610 0.6610 0.7023 0.6246 0.6246 0.0311 0.0311 0.4721 0.4721 0.3718 0.3718 0.3727 0.3727 0.1392 0.3445 0.3249 0.1933 0.1933 0.1829 0.1946 0.2147 0.2147 0.2440 0.2516 0.2882 0.2817 0.2817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.27399307 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402662.40356134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.17331515 PAW double counting = 61145.10993181 -59523.66556820 entropy T*S EENTRO = -0.00026633 eigenvalues EBANDS = -2566.58133052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.97249741 eV energy without entropy = -414.97223108 energy(sigma->0) = -414.97240863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 171) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17905 total energy-change (2. order) : 0.1074832E+00 (-0.1604905E-01) number of electron 674.0000010 magnetization 2.2838521 augmentation part 200.2811844 magnetization 1.8962406 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.035593 electrons x Angstroem Tr[quadrupol] -14412.538955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -2.316948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14911E+01 rms(broyden)= 0.14911E+01 rms(prec ) = 0.14924E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6955 3.3954 2.5153 0.7033 1.7233 1.4221 1.4221 1.6004 1.1718 1.1718 1.1380 0.9941 0.8251 0.8251 0.6506 0.6506 0.7337 0.6473 0.6473 0.0273 0.0273 0.4883 0.4883 0.4069 0.4069 0.1398 0.3511 0.3511 0.3704 0.3456 0.3456 0.1962 0.1962 0.1831 0.1900 0.2118 0.2118 0.2417 0.2515 0.2872 0.2800 0.2800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.33529688 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402715.58492341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.04992814 PAW double counting = 61243.40314711 -59621.91588368 entropy T*S EENTRO = 0.00071260 eigenvalues EBANDS = -2498.27428082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86501422 eV energy without entropy = -414.86572681 energy(sigma->0) = -414.86525175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 172) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17853 total energy-change (2. order) :-0.2521039E+00 (-0.6431803E-02) number of electron 674.0000010 magnetization 1.9959971 augmentation part 200.2460902 magnetization 1.6434423 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.214529 electrons x Angstroem Tr[quadrupol] -14413.904868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001346 eV added-field ion interaction -13.324988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12715E+01 rms(broyden)= 0.12715E+01 rms(prec ) = 0.12721E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7046 3.4165 2.5680 1.8296 1.5843 1.5843 0.7885 1.5897 1.1925 1.1925 1.1372 0.9868 0.8351 0.8351 0.6398 0.6398 0.7073 0.7073 0.6359 0.6359 0.0266 0.0266 0.4648 0.4648 0.3513 0.3513 0.3798 0.3798 0.1397 0.3407 0.3407 0.1978 0.1978 0.1827 0.1854 0.2085 0.2186 0.2390 0.2511 0.3002 0.2905 0.2703 0.2776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.32594706 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402754.84092067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66395271 PAW double counting = 61339.85695887 -59718.34896319 entropy T*S EENTRO = 0.00039393 eigenvalues EBANDS = -2447.89547583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.11711814 eV energy without entropy = -415.11751207 energy(sigma->0) = -415.11724945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 173) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17666 total energy-change (2. order) :-0.2505825E+00 (-0.2574468E-02) number of electron 674.0000010 magnetization 1.6985415 augmentation part 200.2329774 magnetization 1.3759070 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.301339 electrons x Angstroem Tr[quadrupol] -14414.466696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002656 eV added-field ion interaction -18.717020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11569E+01 rms(broyden)= 0.11569E+01 rms(prec ) = 0.11576E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7047 3.2830 2.1650 2.1650 1.6875 1.6875 0.7452 1.5052 1.4086 1.1921 1.1921 0.9844 0.8594 0.8594 0.6710 0.6710 0.7625 0.7625 0.6480 0.6480 0.0279 0.0279 0.4688 0.4688 0.3608 0.3608 0.1259 0.3963 0.3658 0.3658 0.3338 0.3338 0.2013 0.2013 0.1759 0.1835 0.1933 0.2201 0.2366 0.2817 0.2817 0.2829 0.2509 0.2596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.93260528 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402770.15471074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33889588 PAW double counting = 61393.09311514 -59771.56469155 entropy T*S EENTRO = 0.00059877 eigenvalues EBANDS = -2427.13450241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36770067 eV energy without entropy = -415.36829944 energy(sigma->0) = -415.36790026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 174) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17434 total energy-change (2. order) :-0.1796915E+00 (-0.2053611E-02) number of electron 674.0000010 magnetization 1.2764044 augmentation part 200.2193611 magnetization 0.9975551 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.395257 electrons x Angstroem Tr[quadrupol] -14415.177591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004570 eV added-field ion interaction -23.371222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10680E+01 rms(broyden)= 0.10680E+01 rms(prec ) = 0.10684E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7197 2.9436 2.7638 2.7638 1.6367 1.6367 0.5974 1.3808 1.3808 1.1400 1.1400 1.0688 1.0688 0.9654 0.8112 0.8112 0.6888 0.6888 0.6443 0.6443 0.0292 0.0292 0.5218 0.5218 0.4313 0.3654 0.3654 0.1241 0.3805 0.3805 0.1748 0.1881 0.1915 0.2021 0.2021 0.2173 0.2173 0.3340 0.3340 0.3226 0.2516 0.2594 0.2817 0.2817 0.2830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.27648892 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402788.33383616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.10121391 PAW double counting = 61443.46808257 -59821.92783118 entropy T*S EENTRO = 0.00021090 eigenvalues EBANDS = -2404.25271006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54739214 eV energy without entropy = -415.54760303 energy(sigma->0) = -415.54746244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 175) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17459 total energy-change (2. order) :-0.2612997E+00 (-0.2046749E-02) number of electron 674.0000010 magnetization 0.9143123 augmentation part 200.2059450 magnetization 0.6795783 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.473579 electrons x Angstroem Tr[quadrupol] -14416.214890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006561 eV added-field ion interaction -19.524459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10061E+01 rms(broyden)= 0.10061E+01 rms(prec ) = 0.10066E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7327 3.3880 3.3880 2.5383 1.5774 1.5774 1.3985 0.4387 1.1156 1.1156 0.9940 0.9940 0.7137 0.7137 0.8432 0.8432 0.6971 0.6971 0.0279 0.0279 0.5321 0.1259 0.4282 0.4282 0.4403 0.3612 0.3612 0.3700 0.1944 0.1944 0.3371 0.3248 0.1786 0.1945 0.2182 0.2058 0.2469 0.2583 0.2687 0.2687 0.2792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.12126126 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402804.21129033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78492384 PAW double counting = 61487.42976339 -59865.86894415 entropy T*S EENTRO = 0.00176274 eigenvalues EBANDS = -2392.18715757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80869186 eV energy without entropy = -415.81045460 energy(sigma->0) = -415.80927944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 176) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17155 total energy-change (2. order) :-0.3942414E+00 (-0.1112208E-02) number of electron 674.0000010 magnetization 0.9007871 augmentation part 199.7987962 magnetization 1.6761693 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.556774 electrons x Angstroem Tr[quadrupol] -14417.011475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009069 eV added-field ion interaction -17.970819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10417E+01 rms(broyden)= 0.10411E+01 rms(prec ) = 0.10753E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7603 3.9014 3.9014 2.6090 1.7111 1.6160 0.9233 0.9233 1.2793 1.0652 1.0652 1.0828 0.9884 0.9884 0.7403 0.7403 0.7139 0.7139 0.0172 0.0172 0.4726 0.4681 0.4681 0.0455 0.3933 0.3933 0.2999 0.2999 0.1301 0.3337 0.3184 0.1687 0.1931 0.1931 0.2181 0.2288 0.2288 0.2466 0.2466 0.2678 0.2797 0.2797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.67239384 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402817.77603194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48574490 PAW double counting = 61523.79531729 -59902.22909289 entropy T*S EENTRO = 0.01157163 eigenvalues EBANDS = -2380.28382506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20293326 eV energy without entropy = -416.21450489 energy(sigma->0) = -416.20679047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 177) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13210 total energy-change (2. order) : 0.1727341E-01 (-0.2405181E-03) number of electron 674.0000010 magnetization 0.8960202 augmentation part 199.8007811 magnetization 1.6738783 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.551271 electrons x Angstroem Tr[quadrupol] -14416.950306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008891 eV added-field ion interaction -17.793200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10465E+01 rms(broyden)= 0.10465E+01 rms(prec ) = 0.10803E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7224 3.8288 3.8288 1.4679 1.4679 1.6437 1.6044 1.2876 1.0145 1.0145 1.0410 1.0061 1.0061 0.5195 0.5195 0.7485 0.7485 0.7149 0.7149 0.0142 0.0081 0.0426 0.4736 0.4444 0.4444 0.1253 0.2739 0.2739 0.4069 0.3805 0.1758 0.3321 0.3182 0.2921 0.2921 0.1934 0.1978 0.2183 0.2252 0.2612 0.2612 0.2490 0.2600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.85019057 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402816.17071923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48475823 PAW double counting = 61522.61347220 -59901.04615179 entropy T*S EENTRO = 0.01187649 eigenvalues EBANDS = -2382.05007529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18565985 eV energy without entropy = -416.19753635 energy(sigma->0) = -416.18961868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 178) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10456 total energy-change (2. order) : 0.1659552E-02 (-0.2177212E-04) number of electron 674.0000010 magnetization 0.8958925 augmentation part 199.8018417 magnetization 1.6731781 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.563913 electrons x Angstroem Tr[quadrupol] -14415.538477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009303 eV added-field ion interaction -45.121211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10499E+01 rms(broyden)= 0.10499E+01 rms(prec ) = 0.10846E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7165 3.8490 3.8490 1.4718 1.4718 1.6262 1.6262 1.3454 1.0711 1.0711 1.0029 1.0029 0.9911 0.5097 0.5097 0.7549 0.7549 0.7145 0.7145 0.5655 0.0285 0.0133 0.0133 0.0425 0.4475 0.4475 0.2726 0.2726 0.4061 0.3869 0.1713 0.3356 0.3356 0.1833 0.1977 0.2971 0.2971 0.2178 0.2948 0.2317 0.2532 0.2532 0.2469 0.2608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.52176744 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402815.16461124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48491152 PAW double counting = 61521.08176488 -59899.51455577 entropy T*S EENTRO = 0.01172054 eigenvalues EBANDS = -2355.72598663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18400030 eV energy without entropy = -416.19572084 energy(sigma->0) = -416.18790715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 179) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8638 total energy-change (2. order) :-0.8040555E-02 (-0.4976953E-05) number of electron 674.0000010 magnetization 0.8906990 augmentation part 199.8019653 magnetization 1.6671266 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.577170 electrons x Angstroem Tr[quadrupol] -14414.840739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009746 eV added-field ion interaction -59.958329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10492E+01 rms(broyden)= 0.10492E+01 rms(prec ) = 0.10847E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7376 3.7311 3.7311 2.1859 2.1859 1.6607 1.5345 1.3546 1.0732 1.0732 0.9855 0.9855 0.9435 0.6569 0.6569 0.8171 0.8171 0.7071 0.7071 0.5703 0.0280 0.0075 0.0085 0.4471 0.4471 0.0421 0.3995 0.3872 0.2942 0.2942 0.3352 0.3352 0.2951 0.2951 0.1681 0.1752 0.1752 0.2258 0.2258 0.2004 0.2197 0.2906 0.2629 0.2629 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.68420697 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402815.23040533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48349033 PAW double counting = 61521.25991736 -59899.69258885 entropy T*S EENTRO = 0.01151378 eigenvalues EBANDS = -2340.82916407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19204086 eV energy without entropy = -416.20355463 energy(sigma->0) = -416.19587878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 180) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10109 total energy-change (2. order) : 0.6905474E-02 (-0.1240153E-04) number of electron 674.0000010 magnetization 0.9759015 augmentation part 199.8025229 magnetization 1.7520574 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.582955 electrons x Angstroem Tr[quadrupol] -14414.429466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009942 eV added-field ion interaction -67.516593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10547E+01 rms(broyden)= 0.10547E+01 rms(prec ) = 0.10913E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6869 3.3317 3.3317 1.4163 1.4163 1.4949 1.4949 1.2412 1.2412 1.1012 0.8932 0.8932 0.9643 0.8227 0.7333 0.7333 0.5492 0.5492 0.0173 0.0060 0.0843 0.0843 0.4652 0.0444 0.2603 0.2603 0.3906 0.3787 0.3251 0.2650 0.2650 0.1879 0.1879 0.1864 0.3007 0.2791 0.2791 0.2224 0.2543 0.2543 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.12574616 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402813.87095776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48775856 PAW double counting = 61517.67353822 -59896.10590546 entropy T*S EENTRO = 0.01149736 eigenvalues EBANDS = -2334.62780144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18513538 eV energy without entropy = -416.19663274 energy(sigma->0) = -416.18896784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 181) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16570 total energy-change (2. order) :-0.9743336E-01 (-0.1455688E-02) number of electron 674.0000010 magnetization 0.9832764 augmentation part 199.7304861 magnetization 1.6427351 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 -0.618078 electrons x Angstroem Tr[quadrupol] -14414.694355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011176 eV added-field ion interaction -75.272699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10243E+01 rms(broyden)= 0.10242E+01 rms(prec ) = 0.10697E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6758 3.3246 3.3246 1.4905 1.4905 1.5390 1.5390 1.1920 1.1920 1.0676 0.8967 0.8967 0.8489 0.8489 0.7930 0.6597 0.6597 0.5368 0.0247 0.0482 0.0482 0.0047 0.0577 0.0588 0.3481 0.3481 0.4063 0.4063 0.4019 0.3313 0.1828 0.1989 0.1989 0.2233 0.2233 0.3006 0.3006 0.3009 0.2141 0.2692 0.2548 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1278.36840647 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402827.26849084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44971700 PAW double counting = 61532.82691880 -59911.25698283 entropy T*S EENTRO = 0.01135254 eigenvalues EBANDS = -2313.53447884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28256875 eV energy without entropy = -416.29392128 energy(sigma->0) = -416.28635292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 182) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12553 total energy-change (2. order) :-0.3223107E-01 (-0.1419601E-03) number of electron 674.0000010 magnetization 0.9295588 augmentation part 199.5835386 magnetization 1.2751657 DIPCOR: dipole corrections for dipol direction 3 min pos 285, dipolmoment 0.000000 0.000000 -0.628004 electrons x Angstroem Tr[quadrupol] -14414.604695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011538 eV added-field ion interaction -78.355177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10707E+01 rms(broyden)= 0.10706E+01 rms(prec ) = 0.11443E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6644 3.3194 3.3194 1.4357 1.4357 1.5384 1.5384 1.1315 1.1315 1.0604 0.8973 0.8973 0.8422 0.8422 0.2582 0.7929 0.6835 0.6628 0.5216 0.0223 0.0223 0.0064 0.0250 0.0536 0.3634 0.3634 0.4075 0.3914 0.3914 0.3266 0.3220 0.3013 0.3013 0.1743 0.1861 0.2297 0.2297 0.2037 0.2821 0.2620 0.2620 0.2349 0.2349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.28556692 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402828.44735755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43770908 PAW double counting = 61531.60599591 -59910.03522494 entropy T*S EENTRO = 0.01549631 eigenvalues EBANDS = -2309.29797452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31479982 eV energy without entropy = -416.33029613 energy(sigma->0) = -416.31996526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 183) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13725 total energy-change (2. order) :-0.1232330E+00 (-0.1238624E-03) number of electron 674.0000010 magnetization 0.9341709 augmentation part 199.4644289 magnetization 1.0342298 DIPCOR: dipole corrections for dipol direction 3 min pos 285, dipolmoment 0.000000 0.000000 -0.638678 electrons x Angstroem Tr[quadrupol] -14414.690607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011933 eV added-field ion interaction -79.686986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11218E+01 rms(broyden)= 0.11217E+01 rms(prec ) = 0.12181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6762 3.3749 3.3749 1.2634 1.6323 1.6323 1.3258 1.3258 1.1965 0.9938 0.9938 0.9947 0.7313 0.7313 0.8799 0.6930 0.6930 0.6281 0.5676 0.5676 0.0270 0.0180 0.0047 0.0260 0.0546 0.4318 0.3656 0.3656 0.3799 0.2309 0.2309 0.1746 0.1834 0.3284 0.3284 0.1954 0.2118 0.2934 0.2934 0.2802 0.2802 0.2509 0.2509 0.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1273.95336236 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402831.58998556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36901776 PAW double counting = 61541.32378263 -59919.74550759 entropy T*S EENTRO = 0.02756549 eigenvalues EBANDS = -2304.89725688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43803281 eV energy without entropy = -416.46559830 energy(sigma->0) = -416.44722131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 184) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12293 total energy-change (2. order) :-0.4301909E-01 (-0.6811234E-04) number of electron 674.0000010 magnetization 0.9318960 augmentation part 199.4162652 magnetization 0.9271916 DIPCOR: dipole corrections for dipol direction 3 min pos 285, dipolmoment 0.000000 0.000000 -0.638434 electrons x Angstroem Tr[quadrupol] -14414.788072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011924 eV added-field ion interaction -79.656575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11481E+01 rms(broyden)= 0.11481E+01 rms(prec ) = 0.12524E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6466 3.1993 3.1993 1.2035 1.2035 1.6728 1.6107 1.1791 1.1791 1.2045 0.7476 0.7476 0.9825 0.8997 0.1755 0.1755 0.7510 0.7510 0.6616 0.5552 0.5552 0.0181 0.0038 0.0180 0.4970 0.0790 0.3561 0.3561 0.3957 0.2089 0.2089 0.1699 0.1826 0.1872 0.3574 0.3346 0.2147 0.3153 0.2822 0.2822 0.2949 0.2839 0.2372 0.2585 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1273.98378274 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402833.68124697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34813121 PAW double counting = 61545.57730492 -59923.99639680 entropy T*S EENTRO = 0.03504832 eigenvalues EBANDS = -2302.86866429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48105190 eV energy without entropy = -416.51610022 energy(sigma->0) = -416.49273467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 185) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10744 total energy-change (2. order) : 0.6426703E-02 (-0.2707674E-04) number of electron 674.0000010 magnetization 0.9398395 augmentation part 199.4329232 magnetization 0.9727229 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 -0.631291 electrons x Angstroem Tr[quadrupol] -14414.913936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011659 eV added-field ion interaction -76.881750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11372E+01 rms(broyden)= 0.11372E+01 rms(prec ) = 0.12374E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6646 3.5930 1.0441 1.9896 1.5591 1.5591 1.7105 1.5568 1.1179 1.1179 1.1038 0.8474 0.8474 0.8322 0.7969 0.5689 0.5689 0.5742 0.0472 0.0195 0.0076 0.0076 0.3974 0.3974 0.0820 0.4093 0.2442 0.2442 0.3416 0.3136 0.3136 0.1733 0.1940 0.1940 0.2078 0.2326 0.2991 0.2732 0.2732 0.2732 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1276.75887301 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402833.72509535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33930483 PAW double counting = 61547.43685682 -59925.85609083 entropy T*S EENTRO = 0.03248744 eigenvalues EBANDS = -2305.58195008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47462520 eV energy without entropy = -416.50711264 energy(sigma->0) = -416.48545434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 186) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17354 total energy-change (2. order) : 0.3146972E+00 (-0.1575771E-02) number of electron 674.0000010 magnetization 0.7135389 augmentation part 200.1123004 magnetization 0.7230120 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 -0.522578 electrons x Angstroem Tr[quadrupol] -14414.493031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007989 eV added-field ion interaction -63.642217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95308E+00 rms(broyden)= 0.95205E+00 rms(prec ) = 0.95840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6834 4.6836 0.9641 1.9321 1.6448 1.6448 1.7214 1.5462 1.1444 0.9923 0.9923 0.9150 0.9150 0.8218 0.7908 0.5759 0.5759 0.0643 0.5740 0.0096 0.0015 0.0181 0.4049 0.4049 0.4409 0.0723 0.4041 0.2233 0.2233 0.3318 0.3318 0.3146 0.1888 0.1888 0.1902 0.2088 0.2224 0.2879 0.2488 0.2716 0.2668 0.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.00207520 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402811.71876984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41665430 PAW double counting = 61516.34683961 -59894.77857443 entropy T*S EENTRO = -0.00234884 eigenvalues EBANDS = -2340.54679292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15992796 eV energy without entropy = -416.15757912 energy(sigma->0) = -416.15914501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 187) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17518 total energy-change (2. order) :-0.4442832E+00 (-0.2079970E-02) number of electron 674.0000010 magnetization 0.7250124 augmentation part 199.5111363 magnetization 0.9433423 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.604708 electrons x Angstroem Tr[quadrupol] -14416.226015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010698 eV added-field ion interaction -46.581153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10870E+01 rms(broyden)= 0.10866E+01 rms(prec ) = 0.11707E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6864 4.8877 0.8974 1.5883 1.5883 1.8309 1.6991 1.6991 1.1294 1.1294 1.0941 0.9686 0.8797 0.8797 0.7995 0.7327 0.0766 0.5751 0.5083 0.5083 0.0089 0.0016 0.0168 0.0702 0.3772 0.3772 0.4043 0.2519 0.2519 0.3263 0.3263 0.1759 0.1907 0.1907 0.2126 0.2229 0.3146 0.2934 0.2934 0.2421 0.2644 0.2718 0.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.06043091 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402831.62791601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19757737 PAW double counting = 61552.31658539 -59930.74011495 entropy T*S EENTRO = 0.02168666 eigenvalues EBANDS = -2337.95344949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60421117 eV energy without entropy = -416.62589783 energy(sigma->0) = -416.61144005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 188) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16525 total energy-change (2. order) :-0.1723298E+00 (-0.1405103E-02) number of electron 674.0000010 magnetization 0.7069578 augmentation part 199.3937353 magnetization 0.6601336 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.622699 electrons x Angstroem Tr[quadrupol] -14415.731709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011344 eV added-field ion interaction -60.972293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11467E+01 rms(broyden)= 0.11466E+01 rms(prec ) = 0.12530E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6976 4.8846 1.1835 1.7804 1.7804 1.8104 1.8104 1.7296 1.1382 1.1382 0.9684 0.9684 0.8058 0.8058 0.8011 0.7425 0.6199 0.6199 0.5742 0.4072 0.4072 0.0519 0.0089 0.0011 0.0169 0.4538 0.0708 0.3836 0.3403 0.3403 0.3181 0.3181 0.2071 0.2071 0.1788 0.1788 0.1918 0.2173 0.2173 0.2853 0.2688 0.2682 0.2435 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.66864434 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402836.22043437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12723678 PAW double counting = 61551.12027583 -59929.54038640 entropy T*S EENTRO = 0.03750899 eigenvalues EBANDS = -2319.09037515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77654101 eV energy without entropy = -416.81405000 energy(sigma->0) = -416.78904401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 189) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12526 total energy-change (2. order) : 0.8427828E-01 (-0.3573057E-03) number of electron 674.0000010 magnetization 0.6595929 augmentation part 199.4106955 magnetization 0.6535270 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.618027 electrons x Angstroem Tr[quadrupol] -14415.286201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011174 eV added-field ion interaction -67.890586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11467E+01 rms(broyden)= 0.11467E+01 rms(prec ) = 0.12494E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7163 5.2916 1.1712 1.9898 1.9898 1.8845 1.8845 1.5772 0.9956 0.9956 1.1568 1.1568 0.8722 0.8722 0.8097 0.8097 0.6184 0.6184 0.5240 0.5240 0.0698 0.0088 0.0010 0.0165 0.4127 0.4127 0.0753 0.3812 0.3812 0.3858 0.1798 0.1798 0.3312 0.3312 0.1743 0.1775 0.2050 0.1919 0.2238 0.2384 0.2615 0.2738 0.2738 0.2892 0.2974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.75052122 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402833.55337111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13244835 PAW double counting = 61552.94368782 -59931.36746889 entropy T*S EENTRO = 0.03567911 eigenvalues EBANDS = -2314.75474820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69226273 eV energy without entropy = -416.72794184 energy(sigma->0) = -416.70415577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 190) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11351 total energy-change (2. order) : 0.3985124E-01 (-0.5366127E-04) number of electron 674.0000010 magnetization 0.1435947 augmentation part 199.5205595 magnetization 0.3857347 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.607924 electrons x Angstroem Tr[quadrupol] -14415.013694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010812 eV added-field ion interaction -70.408375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10882E+01 rms(broyden)= 0.10881E+01 rms(prec ) = 0.11695E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6908 4.7909 1.8847 1.8847 1.3324 1.3324 1.0159 1.0159 1.2241 1.2241 0.9202 0.9202 0.8984 0.8203 0.6754 0.6754 0.6886 0.6886 0.0086 0.0086 0.0108 0.4848 0.4848 0.1030 0.1030 0.4081 0.4081 0.3782 0.3424 0.1760 0.1984 0.1984 0.1955 0.3041 0.3041 0.2128 0.2340 0.2552 0.2760 0.2760 0.2692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1283.23309505 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402830.38825427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10852709 PAW double counting = 61548.44588603 -59926.87134304 entropy T*S EENTRO = 0.02107561 eigenvalues EBANDS = -2315.32238693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65241149 eV energy without entropy = -416.67348710 energy(sigma->0) = -416.65943669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 191) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.3675106E+01 (-0.5489488E-01) number of electron 674.0000010 magnetization 0.4879866 augmentation part 199.2916661 magnetization 0.4966494 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -1.145923 electrons x Angstroem Tr[quadrupol] -14419.487569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038416 eV added-field ion interaction -129.299230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99895E+00 rms(broyden)= 0.99886E+00 rms(prec ) = 0.11788E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6873 4.9946 1.8943 1.8943 1.4238 1.4238 1.2207 1.2207 0.9350 0.9350 0.8957 0.8957 0.9001 0.6979 0.6979 0.7360 0.7360 0.5978 0.5978 0.0066 0.0066 0.0098 0.4770 0.4770 0.1024 0.1024 0.3751 0.3751 0.3803 0.1990 0.1990 0.1767 0.1952 0.3155 0.3004 0.3004 0.2129 0.2336 0.2508 0.2571 0.2571 0.2739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1224.31463540 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -402987.57930430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78369960 PAW double counting = 61947.21747507 -60325.62662966 entropy T*S EENTRO = 0.04152791 eigenvalues EBANDS = -2102.59991042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.32751745 eV energy without entropy = -420.36904536 energy(sigma->0) = -420.34136009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 192) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17895 total energy-change (2. order) :-0.1217960E+00 (-0.5394113E-02) number of electron 674.0000010 magnetization 0.7123507 augmentation part 199.2660513 magnetization 0.7171714 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -1.221188 electrons x Angstroem Tr[quadrupol] -14419.900262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043628 eV added-field ion interaction -134.148196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96930E+00 rms(broyden)= 0.96930E+00 rms(prec ) = 0.11315E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6920 5.3579 1.8731 1.8731 1.4300 1.4300 1.2631 1.2245 0.9300 0.9300 0.9288 0.8600 0.8600 0.6994 0.6994 0.7539 0.7539 0.6424 0.6424 0.4975 0.4975 0.0084 0.0084 0.0093 0.0998 0.0998 0.3569 0.3569 0.3802 0.3802 0.1774 0.1887 0.1887 0.3093 0.3093 0.3147 0.1988 0.2911 0.2330 0.2739 0.2552 0.2632 0.2126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1219.46045725 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403003.79772640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87100946 PAW double counting = 61942.94816845 -60321.38100077 entropy T*S EENTRO = 0.04323933 eigenvalues EBANDS = -2081.71444976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.44931347 eV energy without entropy = -420.49255280 energy(sigma->0) = -420.46372658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 193) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16891 total energy-change (2. order) :-0.1341464E-01 (-0.5178419E-03) number of electron 674.0000010 magnetization 0.7767146 augmentation part 199.2626568 magnetization 0.7739802 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -1.236671 electrons x Angstroem Tr[quadrupol] -14420.016424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.044741 eV added-field ion interaction -135.848962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96677E+00 rms(broyden)= 0.96677E+00 rms(prec ) = 0.11258E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7047 5.6654 1.9244 1.6959 1.4938 1.4938 1.4431 0.9990 0.9990 1.0593 1.0593 0.8419 0.8419 0.8719 0.7397 0.7397 0.7420 0.7420 0.5099 0.5099 0.5017 0.5017 0.0083 0.0083 0.0092 0.1021 0.1021 0.4210 0.4210 0.3659 0.1869 0.1869 0.1773 0.3284 0.3284 0.1989 0.3106 0.2093 0.2368 0.2368 0.2795 0.2795 0.2642 0.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1217.75857875 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403008.74592037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92340936 PAW double counting = 61939.38787659 -60317.83902829 entropy T*S EENTRO = 0.04318435 eigenvalues EBANDS = -2075.11181745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.46272811 eV energy without entropy = -420.50591246 energy(sigma->0) = -420.47712289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 194) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14659 total energy-change (2. order) : 0.1054791E-01 (-0.1721642E-03) number of electron 674.0000010 magnetization 0.8421673 augmentation part 199.2660674 magnetization 0.8331562 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -1.225452 electrons x Angstroem Tr[quadrupol] -14420.141865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043933 eV added-field ion interaction -134.616575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97463E+00 rms(broyden)= 0.97463E+00 rms(prec ) = 0.11352E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7165 5.9319 1.9505 1.5283 1.5283 1.5593 1.5593 1.0560 1.0560 1.1401 1.1401 0.7737 0.7737 0.8804 0.8080 0.8080 0.6416 0.6416 0.7449 0.7449 0.5043 0.5043 0.0083 0.0083 0.0092 0.1062 0.1062 0.4217 0.4217 0.3559 0.3559 0.1782 0.1885 0.1885 0.1933 0.3229 0.3176 0.2080 0.2374 0.2374 0.2926 0.2793 0.2793 0.2720 0.2641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1218.99177342 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403010.35113400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93849282 PAW double counting = 61935.70894690 -60314.17617230 entropy T*S EENTRO = 0.04281510 eigenvalues EBANDS = -2074.72789111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.45218020 eV energy without entropy = -420.49499531 energy(sigma->0) = -420.46645190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 195) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14760 total energy-change (2. order) : 0.2691434E-01 (-0.2521947E-03) number of electron 674.0000010 magnetization 0.8453888 augmentation part 199.2682165 magnetization 0.8297103 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -1.211392 electrons x Angstroem Tr[quadrupol] -14420.449191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042931 eV added-field ion interaction -129.457743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98130E+00 rms(broyden)= 0.98130E+00 rms(prec ) = 0.11442E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7211 5.9118 1.8419 1.6339 1.6339 1.5175 1.0462 1.0462 1.0622 1.0622 1.0805 0.8080 0.8080 0.8273 0.8273 0.7817 0.6343 0.5653 0.5653 0.0049 0.0049 0.0157 0.1119 0.1119 0.4519 0.4519 0.3616 0.3616 0.3497 0.3140 0.3140 0.3091 0.1792 0.2021 0.2021 0.2024 0.2101 0.2357 0.2570 0.2615 0.2777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1224.15160826 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403012.32181657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96497417 PAW double counting = 61937.00277528 -60315.48386835 entropy T*S EENTRO = 0.04262310 eigenvalues EBANDS = -2077.90255072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.42526586 eV energy without entropy = -420.46788896 energy(sigma->0) = -420.43947356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 196) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13006 total energy-change (2. order) :-0.1415791E-01 (-0.3514751E-03) number of electron 674.0000010 magnetization 0.8846462 augmentation part 199.2698813 magnetization 0.8664081 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -1.208162 electrons x Angstroem Tr[quadrupol] -14420.461597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042702 eV added-field ion interaction -129.112563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98231E+00 rms(broyden)= 0.98231E+00 rms(prec ) = 0.11455E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7231 6.0108 1.7733 1.7129 1.7129 1.6276 1.0598 1.0598 1.1091 1.1091 1.0805 0.8615 0.8615 0.7979 0.7979 0.7841 0.6296 0.6296 0.4649 0.4649 0.0050 0.0050 0.0157 0.1169 0.1169 0.4885 0.3921 0.3532 0.3532 0.3502 0.1788 0.1829 0.3159 0.2095 0.2127 0.2222 0.2222 0.2883 0.2883 0.2497 0.2705 0.2630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1224.49701604 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403012.37183442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96599007 PAW double counting = 61936.09979106 -60314.58495440 entropy T*S EENTRO = 0.04260421 eigenvalues EBANDS = -2078.20902529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.43942378 eV energy without entropy = -420.48202798 energy(sigma->0) = -420.45362518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 197) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12286 total energy-change (2. order) :-0.5018439E-01 (-0.1074363E-03) number of electron 674.0000010 magnetization 0.8983956 augmentation part 199.2669476 magnetization 0.8771284 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -1.214359 electrons x Angstroem Tr[quadrupol] -14420.578153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043141 eV added-field ion interaction -129.774879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98871E+00 rms(broyden)= 0.98871E+00 rms(prec ) = 0.11527E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7433 6.1839 2.0379 2.0379 1.7371 1.4966 1.4966 1.0925 1.0925 1.0752 0.9923 0.8685 0.8685 0.7979 0.7979 0.7798 0.6601 0.6601 0.5653 0.5653 0.0044 0.0044 0.0164 0.1252 0.1252 0.4695 0.4031 0.3695 0.3695 0.3498 0.1750 0.1808 0.2071 0.2071 0.2096 0.2233 0.2533 0.2533 0.3126 0.2760 0.2760 0.3000 0.3000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1223.83426121 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403015.94450517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98259447 PAW double counting = 61935.80200616 -60314.29040166 entropy T*S EENTRO = 0.04235724 eigenvalues EBANDS = -2074.03690937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.48960817 eV energy without entropy = -420.53196540 energy(sigma->0) = -420.50372725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 198) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11450 total energy-change (2. order) :-0.3327669E-01 (-0.6928734E-04) number of electron 674.0000010 magnetization 0.8944091 augmentation part 199.2657735 magnetization 0.8701945 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -1.214579 electrons x Angstroem Tr[quadrupol] -14420.668591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043157 eV added-field ion interaction -129.798390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99460E+00 rms(broyden)= 0.99460E+00 rms(prec ) = 0.11600E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7479 6.2575 2.1510 2.1510 1.1237 1.1237 1.6646 1.5099 1.5099 1.0879 0.8350 0.8350 0.9730 0.7897 0.7897 0.8170 0.8170 0.6415 0.6415 0.5341 0.5341 0.0045 0.0045 0.0155 0.1272 0.1272 0.4339 0.4339 0.3577 0.3577 0.3508 0.1784 0.1829 0.2101 0.2119 0.2119 0.2365 0.2365 0.3112 0.2936 0.2936 0.2526 0.2664 0.2747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1223.81073419 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403018.27293103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99309037 PAW double counting = 61937.34492060 -60315.83523039 entropy T*S EENTRO = 0.04215274 eigenvalues EBANDS = -2071.72661030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.52288486 eV energy without entropy = -420.56503760 energy(sigma->0) = -420.53693577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 199) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9893 total energy-change (2. order) :-0.2302850E-01 (-0.5445797E-04) number of electron 674.0000010 magnetization 0.8666577 augmentation part 199.2647375 magnetization 0.8408440 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -1.216439 electrons x Angstroem Tr[quadrupol] -14420.715793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043289 eV added-field ion interaction -129.997157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99728E+00 rms(broyden)= 0.99728E+00 rms(prec ) = 0.11630E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7588 6.2813 2.2539 2.2539 1.7070 1.1393 1.1393 1.4682 1.4682 1.3226 0.9051 0.9051 0.9964 0.9964 0.8070 0.8070 0.8025 0.6577 0.6577 0.5425 0.5425 0.0050 0.0050 0.0152 0.1168 0.1168 0.4605 0.4605 0.3598 0.3598 0.1677 0.1783 0.3499 0.2060 0.2060 0.2101 0.2357 0.2357 0.3171 0.3171 0.3147 0.2576 0.2726 0.2726 0.2937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1223.61183516 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403019.76395178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00023652 PAW double counting = 61938.29466529 -60316.78565978 entropy T*S EENTRO = 0.04207288 eigenvalues EBANDS = -2070.06610060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.54591336 eV energy without entropy = -420.58798624 energy(sigma->0) = -420.55993765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 200) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12228 total energy-change (2. order) :-0.2642001E-01 (-0.2796157E-03) number of electron 674.0000010 magnetization 0.8666577 augmentation part 199.2647375 magnetization 0.8408440 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -1.216794 electrons x Angstroem Tr[quadrupol] -14420.780943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043314 eV added-field ion interaction -130.035030 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1223.57393702 Ewald energy TEWEN = 352767.17035565 -Hartree energ DENC = -403021.69949737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01301118 PAW double counting = 61939.17855187 -60317.67020237 entropy T*S EENTRO = 0.04184911 eigenvalues EBANDS = -2068.13097177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.57233336 eV energy without entropy = -420.61418247 energy(sigma->0) = -420.58628307 -------------------------------------------------------------------------------------------------------- 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 -73.1327 2 -73.1290 3 -73.1317 4 -73.1324 5 -73.1478 6 -73.1451 7 -73.1360 8 -73.1506 9 -73.1405 10 -73.1251 11 -73.1286 12 -73.1241 13 -73.1357 14 -73.1280 15 -73.1462 16 -73.1423 17 -73.5991 18 -73.6126 19 -73.6088 20 -73.6054 21 -73.5983 22 -73.6181 23 -73.6032 24 -73.6165 25 -73.6110 26 -73.6023 27 -73.6044 28 -73.5980 29 -73.5998 30 -73.5988 31 -73.6048 32 -73.6149 33 -73.5995 34 -73.5523 35 -73.5704 36 -73.5578 37 -73.5421 38 -73.5452 39 -73.5500 40 -73.5414 41 -73.5648 42 -73.5503 43 -73.5519 44 -73.5503 45 -73.5413 46 -73.5581 47 -73.5629 48 -73.5329 49 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233 -1.5821 1.00000 234 -1.5316 1.00000 235 -1.5214 1.00000 236 -1.5071 1.00000 237 -1.4419 1.00000 238 -1.4415 1.00000 239 -1.4366 1.00000 240 -1.4291 1.00000 241 -1.4250 1.00000 242 -1.4193 1.00000 243 -1.3926 1.00000 244 -1.3673 1.00000 245 -1.3575 1.00000 246 -1.3544 1.00000 247 -1.3516 1.00000 248 -1.3071 1.00000 249 -1.2506 1.00000 250 -1.0733 1.00000 251 -1.0639 1.00000 252 -1.0562 1.00000 253 -1.0529 1.00000 254 -1.0500 1.00000 255 -1.0479 1.00000 256 -1.0016 1.00000 257 -0.9986 1.00000 258 -0.9940 1.00000 259 -0.9897 1.00000 260 -0.9883 1.00000 261 -0.9881 1.00000 262 -0.9862 1.00000 263 -0.9809 1.00000 264 -0.9312 1.00000 265 -0.9212 1.00000 266 -0.9122 1.00000 267 -0.9093 1.00000 268 -0.9074 1.00000 269 -0.8959 1.00000 270 -0.7743 1.00000 271 -0.7633 1.00000 272 -0.7563 1.00000 273 -0.7449 1.00000 274 -0.7435 1.00000 275 -0.7408 1.00000 276 -0.7274 1.00000 277 -0.7061 1.00000 278 -0.7022 1.00000 279 -0.6966 1.00000 280 -0.6840 1.00000 281 -0.6518 1.00000 282 -0.6487 1.00000 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----------------------------------------------------------------------------- | | | 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 !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.70033 E6 (eV) : -19.9333 E8 (eV) : -17.7670 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65228 1353.65228 1353.65228 Ewald 388397.49823387631.64460************ -487.50646 -165.84482 25.09390 Hartree395225.01319394566.74143************ -336.27594 -122.43487 82.64425 E(xc) -2992.30222 -2992.84360 -3011.03785 -0.85976 -0.42263 -0.36327 Local ************************801317.45796 792.90449 269.58072 -125.91261 n-local 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0.132E+02 -.134E+02 -.628E+00 -.377E+01 -.487E+01 ----------------------------------------------------------------------------------------------- -.477E+02 -.307E+02 -.283E+03 0.142E-12 -.142E-12 -.377E-10 0.513E+02 0.562E+01 0.169E+02 -.354E+01 0.246E+02 0.267E+03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00390 6.36701 0.01810 0.001586 0.002397 -0.029541 9.61995 8.76672 0.01337 0.003149 0.004917 -0.038027 8.23405 6.36719 0.01521 -0.001291 0.008590 -0.054831 6.84579 8.76797 0.01994 0.002748 0.001817 -0.041556 12.38954 3.96475 0.01969 0.004256 0.004158 -0.057879 11.00597 1.56277 0.02808 0.000767 0.006132 -0.048927 9.61992 3.96446 0.01899 0.002021 -0.000357 -0.051002 2.69189 1.56666 0.02346 0.000357 0.004539 -0.045264 15.16085 8.76679 0.02406 -0.001542 0.003015 -0.045957 13.77292 6.36757 0.01438 0.003567 0.003302 -0.030456 12.38900 8.76532 0.01996 0.002927 0.006677 -0.023430 5.45943 6.36707 0.01119 -0.001637 0.006333 -0.038974 8.23231 1.56152 0.02424 0.000154 0.001951 -0.038066 6.84790 3.96327 0.01573 0.000360 0.002947 -0.046023 5.46119 1.56377 0.02793 0.000364 -0.004085 -0.043999 4.07468 3.96359 0.01895 -0.000365 0.007599 -0.051256 12.39026 7.16237 2.31717 0.004174 -0.000510 0.069414 11.00825 4.75977 2.31273 0.003445 0.007039 0.054552 9.62181 7.16583 2.31070 -0.002883 0.003762 0.056764 13.77744 4.76194 2.30974 0.002506 0.006533 0.081254 11.00655 9.56194 2.32164 0.000341 0.012465 0.068967 4.08484 2.36645 2.32938 -0.002272 0.010260 0.066367 8.23833 9.56974 2.31094 -0.000702 0.013362 0.072940 12.39962 2.36200 2.32270 0.005684 0.013178 0.077194 8.23572 4.76072 2.30409 0.001525 0.010650 0.061380 6.84643 7.16419 2.30326 0.010198 0.003523 0.061484 5.46246 4.76042 2.30481 0.003153 0.013945 0.069523 15.16110 7.16132 2.30977 0.001088 0.002611 0.067771 9.62154 2.35802 2.31659 0.003927 0.016448 0.070776 13.77508 9.56257 2.32332 0.002303 0.008208 0.067125 6.84808 2.36185 2.32138 0.002588 0.011895 0.063327 16.54979 9.56177 2.32585 0.011023 0.020183 0.055524 5.46879 3.16154 4.58553 0.027435 0.025284 0.119545 4.07289 5.55787 4.55280 0.002990 0.015811 0.090043 2.69534 3.15858 4.58452 0.009426 0.017670 0.088611 12.38884 5.55439 4.56965 0.006336 0.005519 0.056934 6.84682 0.75886 4.58623 0.010042 0.017576 0.068146 11.00549 7.96153 4.57939 0.003640 0.013786 0.053573 4.07781 0.76363 4.58414 -0.001259 0.018659 0.065835 13.77789 7.96595 4.57325 0.008605 0.007276 0.068054 9.62876 5.55841 4.55624 -0.012585 0.012960 0.053671 8.24282 3.15432 4.56149 -0.011222 0.017828 0.070914 6.85406 5.56319 4.54218 0.016222 0.011777 0.064142 11.01574 3.14688 4.56963 -0.001453 0.006204 0.037038 8.23351 7.98192 4.55149 -0.009337 -0.007849 0.053119 1.30751 0.76265 4.58490 -0.001919 0.022573 0.062080 5.46266 7.96615 4.56938 0.006077 0.012763 0.039259 9.62252 0.75805 4.58523 -0.001394 0.032576 0.051822 6.84838 3.95543 6.83582 -0.062138 -0.005463 -0.283687 5.45734 1.54741 6.89066 0.008183 0.014972 -0.150971 4.05539 3.96339 6.86693 0.012043 0.013244 -0.195190 8.23611 1.55216 6.87961 0.002583 0.019171 -0.117300 5.46505 6.37543 6.81580 0.015692 0.058668 -0.208640 15.15989 8.76128 6.88713 0.005030 0.015362 -0.169023 13.76268 6.36857 6.84563 0.005908 0.022480 -0.131574 12.38990 8.76036 6.88685 0.008692 0.021437 -0.160857 2.68611 1.55369 6.89079 0.011481 0.016147 -0.162299 12.38696 3.95672 6.87931 0.005785 0.019329 -0.174153 11.00561 1.55378 6.89059 0.002434 0.016533 -0.168467 9.64433 3.95519 6.83876 0.048153 0.008393 -0.182537 9.62250 8.76700 6.88027 -0.002057 -0.000315 -0.161303 8.25819 6.39111 6.80849 0.042629 0.129705 -0.278933 6.85158 8.76639 6.87927 0.004364 0.003214 -0.172752 11.00939 6.36232 6.87779 -0.007358 0.010689 -0.184862 8.23078 3.87761 9.28402 -0.329470 0.813124 -0.384391 8.09322 5.34706 8.80895 1.492824 2.091082 -1.228188 5.56333 4.82376 9.48741 0.382247 0.063990 -0.087693 4.67428 6.08441 9.44789 -0.047210 0.261523 -0.087134 7.60097 4.65106 9.19919 -1.664455 -2.991004 1.046206 4.64513 5.11753 9.35406 -0.388022 -0.357953 0.356925 8.73742 3.70678 11.11349 4.168361 0.057780 -2.258108 6.55408 4.96092 11.57769 -1.038408 2.495483 -0.749080 7.52237 3.90769 11.82790 -2.792413 -3.241483 4.872050 ----------------------------------------------------------------------------------- total drift: 0.043724 -0.449656 0.248299 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -458.2726630732 eV energy without entropy= -458.3145121784 energy(sigma->0) = -458.28661277 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.216 7.230 7.823 2 0.377 0.215 7.239 7.831 3 0.376 0.216 7.233 7.825 4 0.377 0.216 7.235 7.827 5 0.377 0.216 7.243 7.837 6 0.378 0.216 7.240 7.833 7 0.377 0.216 7.235 7.828 8 0.378 0.216 7.242 7.836 9 0.377 0.216 7.238 7.831 10 0.376 0.215 7.233 7.825 11 0.377 0.216 7.232 7.824 12 0.376 0.215 7.235 7.826 13 0.377 0.216 7.235 7.828 14 0.377 0.215 7.240 7.832 15 0.377 0.217 7.236 7.830 16 0.377 0.216 7.241 7.834 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.204 7.844 19 0.366 0.273 7.204 7.843 20 0.366 0.274 7.206 7.846 21 0.365 0.273 7.204 7.842 22 0.366 0.274 7.208 7.848 23 0.366 0.273 7.203 7.842 24 0.366 0.274 7.200 7.839 25 0.366 0.274 7.204 7.845 26 0.366 0.274 7.203 7.842 27 0.366 0.274 7.207 7.847 28 0.365 0.273 7.201 7.840 29 0.366 0.274 7.198 7.837 30 0.365 0.273 7.197 7.836 31 0.366 0.274 7.205 7.845 32 0.366 0.273 7.201 7.840 33 0.366 0.275 7.120 7.761 34 0.366 0.273 7.132 7.771 35 0.365 0.274 7.111 7.750 36 0.365 0.273 7.124 7.761 37 0.364 0.272 7.126 7.762 38 0.364 0.271 7.124 7.759 39 0.365 0.273 7.122 7.759 40 0.365 0.272 7.118 7.754 41 0.367 0.274 7.130 7.771 42 0.366 0.274 7.128 7.767 43 0.366 0.274 7.130 7.771 44 0.366 0.274 7.122 7.762 45 0.366 0.273 7.128 7.767 46 0.365 0.274 7.127 7.766 47 0.366 0.274 7.121 7.760 48 0.365 0.272 7.119 7.756 49 0.360 0.219 7.110 7.689 50 0.372 0.212 7.106 7.690 51 0.362 0.210 7.103 7.675 52 0.374 0.214 7.109 7.697 53 0.371 0.216 7.124 7.711 54 0.373 0.213 7.103 7.689 55 0.375 0.215 7.108 7.698 56 0.374 0.214 7.098 7.686 57 0.373 0.213 7.099 7.685 58 0.374 0.214 7.101 7.689 59 0.374 0.214 7.100 7.687 60 0.377 0.218 7.122 7.716 61 0.375 0.216 7.102 7.693 62 0.382 0.223 7.131 7.736 63 0.373 0.214 7.102 7.690 64 0.374 0.215 7.101 7.690 65 1.147 0.624 0.345 2.116 66 1.228 0.752 0.398 2.379 67 1.182 0.662 0.358 2.202 68 1.185 0.639 0.356 2.180 69 0.147 0.642 0.000 0.789 70 0.147 0.639 0.000 0.787 71 0.157 0.711 0.000 0.868 72 0.157 0.710 0.000 0.867 73 0.528 0.946 0.129 1.604 -------------------------------------------------- tot 29.57 21.96 460.32 511.85 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.002 0.002 2 0.000 -0.000 0.001 0.001 3 0.000 -0.000 0.002 0.002 4 0.000 -0.000 0.003 0.003 5 0.000 -0.000 0.001 0.001 6 0.000 -0.000 0.002 0.002 7 0.000 -0.000 0.001 0.001 8 0.000 -0.000 0.002 0.002 9 0.000 -0.000 0.002 0.002 10 0.000 -0.000 0.003 0.003 11 0.000 -0.000 0.002 0.002 12 0.000 -0.000 0.002 0.003 13 0.000 -0.000 0.001 0.001 14 -0.000 -0.000 -0.001 -0.001 15 -0.000 -0.000 0.001 0.001 16 -0.000 -0.000 0.001 0.001 17 0.000 -0.000 0.004 0.004 18 -0.000 -0.000 0.001 0.001 19 -0.000 -0.000 0.002 0.002 20 -0.000 -0.000 0.002 0.002 21 -0.000 -0.000 0.002 0.002 22 -0.000 -0.000 0.003 0.003 23 -0.000 -0.000 0.003 0.003 24 -0.000 -0.000 0.003 0.003 25 -0.000 -0.000 -0.001 -0.001 26 0.000 -0.000 0.004 0.004 27 -0.000 -0.000 0.001 0.000 28 0.000 -0.000 0.004 0.004 29 -0.000 -0.000 0.001 0.001 30 -0.000 -0.000 0.002 0.001 31 -0.000 -0.000 0.000 0.000 32 0.000 -0.000 0.003 0.003 33 -0.000 -0.000 0.007 0.007 34 -0.000 -0.000 0.001 0.001 35 -0.000 -0.000 0.003 0.003 36 -0.000 -0.000 0.001 0.001 37 -0.000 -0.000 0.001 0.001 38 -0.000 -0.000 0.003 0.003 39 -0.000 -0.000 0.004 0.004 40 -0.000 -0.000 0.002 0.001 41 -0.000 -0.000 -0.000 -0.000 42 -0.000 -0.000 -0.001 -0.001 43 -0.000 -0.000 0.000 0.000 44 -0.000 -0.000 0.001 0.001 45 -0.000 -0.000 0.002 0.002 46 -0.000 -0.000 0.002 0.002 47 -0.000 -0.000 0.003 0.003 48 -0.000 -0.000 0.001 0.000 49 0.000 -0.000 0.011 0.012 50 -0.000 -0.000 0.003 0.003 51 -0.000 -0.000 0.003 0.003 52 -0.000 -0.000 0.000 0.000 53 -0.000 -0.000 0.001 0.001 54 -0.000 -0.000 0.000 -0.000 55 -0.000 -0.000 0.001 0.000 56 -0.000 -0.000 0.001 0.001 57 -0.000 -0.000 0.002 0.002 58 -0.000 -0.000 0.001 0.000 59 -0.000 -0.000 0.001 0.000 60 -0.000 -0.000 0.000 0.000 61 -0.000 -0.000 0.002 0.002 62 -0.000 -0.000 0.001 0.000 63 -0.000 -0.000 0.001 0.001 64 -0.000 -0.000 0.001 0.001 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 -0.002 0.001 -0.001 -------------------------------------------------- tot -0.00 -0.01 0.12 0.11 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): 18922.703 User time (sec): 17605.325 System time (sec): 1317.378 Elapsed time (sec): 18930.218 Maximum memory used (kb): 221224. Average memory used (kb): N/A Minor page faults: 377161 Major page faults: 0 Voluntary context switches: 8557