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 2024.09.28 08:22:50 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 3 2.77 11 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 0.001- 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 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 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 2.81 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 2 2.77 5 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 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80 17 2.80 11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 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 27 2.80 28 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- 7 2.77 13 2.77 15 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- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80 21 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 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 28 2.77 20 2.77 18 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 25 2.77 24 2.77 17 2.77 29 2.77 44 2.78 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 0.079- 34 2.75 36 2.77 24 2.77 18 2.77 28 2.77 27 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 38 2.77 23 2.77 30 2.77 17 2.77 39 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.77 31 2.77 39 2.77 23 2.77 24 2.77 20 2.77 21 2.77 15 2.80 8 2.81 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 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 2.76 35 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.78 32 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 29 2.77 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 47 2.78 23 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 27 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 25 2.77 24 2.78 48 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 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 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77 37 2.77 15 2.80 13 2.80 14 2.81 32 0.995 0.995 0.080- 47 2.76 46 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.329 0.158- 22 2.76 31 2.76 49 2.76 37 2.77 39 2.77 43 2.77 34 2.77 35 2.78 42 2.78 27 2.78 51 2.79 50 2.82 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 47 2.78 40 2.78 43 2.78 53 2.79 55 2.80 51 2.80 35 0.078 0.329 0.158- 24 2.76 22 2.77 44 2.77 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77 33 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 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 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 48 2.77 31 2.77 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 41 2.77 37 2.77 45 2.77 40 2.77 19 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 22 2.77 21 2.77 37 2.77 46 2.77 38 2.77 23 2.77 50 2.80 61 2.80 57 2.81 40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 25 2.76 19 2.76 38 2.77 42 2.77 43 2.78 44 2.78 45 2.79 60 2.80 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 25 2.77 41 2.77 33 2.78 43 2.78 49 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.79 62 2.79 53 2.79 49 2.80 44 0.829 0.328 0.157- 46 2.76 24 2.76 29 2.76 35 2.77 48 2.77 42 2.77 36 2.77 18 2.78 41 2.78 60 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77 43 2.79 41 2.79 63 2.82 61 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.77 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.78 26 2.78 34 2.78 63 2.81 54 2.81 48 0.828 0.079 0.158- 44 2.77 32 2.77 40 2.77 42 2.77 47 2.77 46 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.411 0.235- 66 2.72 33 2.76 52 2.77 50 2.78 42 2.78 53 2.78 60 2.79 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80 33 2.82 51 0.160 0.412 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.79 53 2.79 33 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 49 2.78 34 2.79 55 2.79 43 2.79 51 2.79 62 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 57 2.78 55 2.78 44 2.80 35 2.80 36 2.81 59 0.912 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 44 2.78 49 2.79 42 2.80 62 2.80 41 2.80 61 0.411 0.913 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.82 62 0.412 0.665 0.235- 66 2.17 61 2.75 64 2.76 63 2.76 45 2.76 41 2.76 43 2.79 53 2.79 60 2.80 49 2.81 63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.662 0.237- 55 2.75 62 2.76 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.534 0.411 0.322- 69 0.92 66 1.57 66 0.453 0.561 0.301- 69 0.95 65 1.57 62 2.17 49 2.72 67 0.249 0.505 0.328- 70 0.98 68 1.55 68 0.104 0.639 0.327- 70 0.97 67 1.55 69 0.449 0.494 0.320- 65 0.92 66 0.95 70 0.151 0.541 0.320- 68 0.97 67 0.98 71 0.603 0.365 0.378- 72 0.330 0.499 0.394- 73 0.478 0.427 0.408- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660860790 0.663084220 0.000660240 0.411086110 0.913044660 0.000509440 0.411034940 0.663128060 0.000617510 0.160825920 0.913132940 0.000818150 0.910882350 0.412929430 0.000702720 0.911205430 0.162740530 0.001014950 0.661124850 0.412905050 0.000732350 0.161097770 0.163085870 0.000773810 0.910874750 0.913044910 0.000968370 0.910604590 0.663195120 0.000540550 0.660870400 0.912942620 0.000735850 0.160827770 0.663108820 0.000494150 0.661101560 0.162682730 0.000885190 0.411201860 0.412791070 0.000632470 0.411087240 0.162836800 0.000921370 0.161027540 0.412828110 0.000608930 0.744473530 0.745895900 0.079771770 0.744866190 0.495610880 0.079697410 0.494582340 0.746215350 0.079607880 0.994545140 0.495860090 0.079460060 0.494704250 0.995795670 0.079942950 0.244985070 0.246203820 0.079997380 0.244675210 0.996426060 0.079619220 0.995166960 0.245764630 0.079940340 0.494748240 0.495800030 0.079454450 0.244385580 0.745973060 0.079485160 0.244646360 0.495711300 0.079371280 0.994552700 0.745724650 0.079640090 0.744968290 0.245449610 0.079840170 0.744449660 0.995822100 0.080034640 0.494651160 0.245822390 0.079910940 0.994857040 0.995472500 0.080226630 0.328488210 0.328705010 0.157581880 0.077871940 0.578546980 0.156719110 0.078241960 0.328589850 0.157601800 0.828031900 0.578283670 0.157276560 0.578081640 0.078856440 0.157875700 0.578007130 0.828938430 0.157657310 0.327936590 0.079239300 0.157754430 0.827788100 0.829423270 0.157483290 0.578868480 0.578596160 0.156992100 0.579179350 0.328324920 0.157181940 0.328327110 0.578951390 0.156568130 0.829253770 0.327653670 0.157466920 0.327110710 0.830782700 0.156859780 0.078082070 0.078971440 0.157849130 0.078118600 0.828838840 0.157672330 0.828423490 0.078595440 0.157936140 0.412014360 0.411085490 0.235336780 0.411665650 0.160909120 0.237089790 0.159850310 0.411522600 0.235877480 0.661906070 0.161414940 0.236985640 0.161187220 0.662543590 0.235137020 0.911058720 0.912021650 0.237165710 0.909551280 0.662734560 0.235552710 0.661222640 0.912057260 0.237051360 0.161282680 0.161306850 0.237082850 0.911012100 0.411669810 0.236759270 0.911597620 0.161481990 0.237227190 0.663217930 0.411434560 0.235954350 0.411348040 0.912538150 0.236840550 0.411876480 0.664645960 0.234504120 0.161492280 0.912468610 0.236922710 0.661537780 0.662191640 0.236752230 0.533510910 0.411204670 0.321952600 0.453127150 0.561478640 0.300905490 0.248685710 0.505271900 0.328128690 0.104392910 0.639326230 0.327267080 0.449441490 0.493565770 0.319950410 0.151229390 0.540565880 0.319579890 0.602788520 0.364675830 0.377909310 0.329891610 0.498868490 0.394105360 0.478492640 0.427008710 0.407649860 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66086079 0.66308422 0.00066024 0.41108611 0.91304466 0.00050944 0.41103494 0.66312806 0.00061751 0.16082592 0.91313294 0.00081815 0.91088235 0.41292943 0.00070272 0.91120543 0.16274053 0.00101495 0.66112485 0.41290505 0.00073235 0.16109777 0.16308587 0.00077381 0.91087475 0.91304491 0.00096837 0.91060459 0.66319512 0.00054055 0.66087040 0.91294262 0.00073585 0.16082777 0.66310882 0.00049415 0.66110156 0.16268273 0.00088519 0.41120186 0.41279107 0.00063247 0.41108724 0.16283680 0.00092137 0.16102754 0.41282811 0.00060893 0.74447353 0.74589590 0.07977177 0.74486619 0.49561088 0.07969741 0.49458234 0.74621535 0.07960788 0.99454514 0.49586009 0.07946006 0.49470425 0.99579567 0.07994295 0.24498507 0.24620382 0.07999738 0.24467521 0.99642606 0.07961922 0.99516696 0.24576463 0.07994034 0.49474824 0.49580003 0.07945445 0.24438558 0.74597306 0.07948516 0.24464636 0.49571130 0.07937128 0.99455270 0.74572465 0.07964009 0.74496829 0.24544961 0.07984017 0.74444966 0.99582210 0.08003464 0.49465116 0.24582239 0.07991094 0.99485704 0.99547250 0.08022663 0.32848821 0.32870501 0.15758188 0.07787194 0.57854698 0.15671911 0.07824196 0.32858985 0.15760180 0.82803190 0.57828367 0.15727656 0.57808164 0.07885644 0.15787570 0.57800713 0.82893843 0.15765731 0.32793659 0.07923930 0.15775443 0.82778810 0.82942327 0.15748329 0.57886848 0.57859616 0.15699210 0.57917935 0.32832492 0.15718194 0.32832711 0.57895139 0.15656813 0.82925377 0.32765367 0.15746692 0.32711071 0.83078270 0.15685978 0.07808207 0.07897144 0.15784913 0.07811860 0.82883884 0.15767233 0.82842349 0.07859544 0.15793614 0.41201436 0.41108549 0.23533678 0.41166565 0.16090912 0.23708979 0.15985031 0.41152260 0.23587748 0.66190607 0.16141494 0.23698564 0.16118722 0.66254359 0.23513702 0.91105872 0.91202165 0.23716571 0.90955128 0.66273456 0.23555271 0.66122264 0.91205726 0.23705136 0.16128268 0.16130685 0.23708285 0.91101210 0.41166981 0.23675927 0.91159762 0.16148199 0.23722719 0.66321793 0.41143456 0.23595435 0.41134804 0.91253815 0.23684055 0.41187648 0.66464596 0.23450412 0.16149228 0.91246861 0.23692271 0.66153778 0.66219164 0.23675223 0.53351091 0.41120467 0.32195260 0.45312715 0.56147864 0.30090549 0.24868571 0.50527190 0.32812869 0.10439291 0.63932623 0.32726708 0.44944149 0.49356577 0.31995041 0.15122939 0.54056588 0.31957989 0.60278852 0.36467583 0.37790931 0.32989161 0.49886849 0.39410536 0.47849264 0.42700871 0.40764986 position of ions in cartesian coordinates (Angst): 11.00267061 6.36662730 0.01918156 9.61908695 8.76663157 0.01480046 8.23311964 6.36704823 0.01794015 6.84496685 8.76747920 0.02376923 12.38791403 3.96475697 0.02041571 11.00458652 1.56255913 0.02948675 9.61874268 3.96452288 0.02127653 2.69013296 1.56587492 0.02248105 15.16019455 8.76663397 0.02813348 13.77216968 6.36769211 0.01570428 12.38785451 8.76565183 0.02137822 5.45899134 6.36686350 0.01435625 8.23138974 1.56200416 0.02571690 6.84723987 3.96342850 0.01837478 5.46036028 1.56348347 0.02676802 4.07378776 3.96378414 0.01769089 12.38873896 7.16174666 2.31756231 11.00565004 4.75862592 2.31540198 9.61999141 7.16481388 2.31280091 13.77519685 4.76101872 2.30850639 11.00487885 9.56116841 2.32253551 4.08094313 2.36393495 2.32411683 8.23632665 9.56722112 2.31313037 12.39569941 2.35971805 2.32245968 8.23366611 4.76044205 2.30834340 6.84474206 7.16248752 2.30923560 5.46031994 4.75959011 2.30592711 15.16039217 7.16010240 2.31373669 9.62002571 2.35669337 2.31954950 13.77392752 9.56142218 2.32519932 6.84685144 2.36027264 2.32160554 16.54823089 9.55806548 2.33077709 5.46407517 3.15607313 4.57813367 4.07050416 5.55493991 4.55306812 2.68898187 3.15496742 4.57871240 12.38599229 5.55241173 4.56926339 6.84626948 0.75714298 4.58666985 11.00348483 7.95908254 4.58032510 4.07505892 0.76081903 4.58314667 13.77546893 7.96373775 4.57526940 9.62527487 5.55541211 4.56099914 8.24135554 3.15242368 4.56651445 6.84951718 5.55882287 4.54868179 11.01018436 3.14597865 4.57479381 8.23204516 7.97679037 4.55715493 1.30346220 0.75824716 4.58589793 5.46071907 7.95812633 4.58076146 9.62033747 0.75463698 4.58842578 6.84679318 3.94705231 6.83710105 5.45608706 1.54497478 6.88803022 4.05349890 3.95124924 6.85280969 8.23328133 1.54983143 6.88500441 5.45984320 6.36143642 6.83129754 15.15656182 8.75680911 6.89023588 13.75793865 6.36327003 6.84337434 12.38685181 8.75715102 6.88691373 2.68232113 1.54879360 6.88782859 12.38236992 3.95266268 6.87842781 11.00195804 1.55047521 6.89202202 9.63379686 3.95040392 6.85504295 9.61918312 8.76176830 6.88078919 8.25086411 6.38162240 6.81291027 6.84867203 8.76110061 6.88317614 11.00522835 6.35805716 6.87822329 8.19447384 3.94819662 9.35349952 8.13630333 5.39105762 8.74203021 5.55810250 4.85138656 9.53292983 4.70146616 6.13851409 9.50789798 7.71896924 4.73898973 9.29533107 4.67326450 5.19026300 9.28456657 8.70461745 3.50144827 10.97917690 6.42292714 4.78990399 11.44971122 7.67210072 4.09993969 11.84321161 -------------------------------------------------------------------------------------------------------- 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 4618 (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) : 0.4226457E+04 (-0.2538590E+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 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14424.904894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004059 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635193 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403554.69494436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73059303 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00076117 eigenvalues EBANDS = 2467.58546699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.45701714 eV energy without entropy = 4226.45777830 energy(sigma->0) = 4226.45727086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4329661E+04 (-0.3924103E+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 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14424.904894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004059 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635193 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403554.69494436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73059303 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00238915 eigenvalues EBANDS = -1862.07429053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.20436837 eV energy without entropy = -103.20197922 energy(sigma->0) = -103.20357199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3235988E+03 (-0.3020970E+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 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14424.904894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004059 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635193 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403554.69494436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73059303 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00936904 eigenvalues EBANDS = -2185.68483973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.80315938 eV energy without entropy = -426.81252842 energy(sigma->0) = -426.80628239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10728 total energy-change (2. order) :-0.8475445E+01 (-0.8375091E+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 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14424.904894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004059 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635193 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403554.69494436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73059303 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01058778 eigenvalues EBANDS = -2194.16150349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.27860440 eV energy without entropy = -435.28919218 energy(sigma->0) = -435.28213366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11168 total energy-change (2. order) :-0.2951251E+00 (-0.2943781E+00) number of electron 674.0000009 magnetization 69.8685286 augmentation part 188.3437058 magnetization 53.6583991 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14424.904894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98799E+01 rms(broyden)= 0.98795E+01 rms(prec ) = 0.99575E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635193 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403554.69494436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73059303 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01060144 eigenvalues EBANDS = -2194.45664229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.57372953 eV energy without entropy = -435.58433098 energy(sigma->0) = -435.57726335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9722 total energy-change (2. order) : 0.4619701E+02 (-0.1125664E+02) number of electron 674.0000009 magnetization 67.2879585 augmentation part 199.4776210 magnetization 50.6902127 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.862797 electrons x Angstroem Tr[quadrupol] -14411.973550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021778 eV added-field ion interaction 9.833139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73329E+01 rms(broyden)= 0.73322E+01 rms(prec ) = 0.79244E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8781 0.8781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.46365312 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402719.07841203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40595781 PAW double counting = 52014.43348461 -50306.41675022 entropy T*S EENTRO = 0.00641718 eigenvalues EBANDS = -2908.51945334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.37671585 eV energy without entropy = -389.38313303 energy(sigma->0) = -389.37885491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11396 total energy-change (2. order) :-0.4330873E+03 (-0.4586155E+02) number of electron 674.0000008 magnetization 65.8255774 augmentation part 181.5502740 magnetization 46.5349064 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.713359 electrons x Angstroem Tr[quadrupol] -14432.306876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.318525 eV added-field ion interaction -76.510927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15192E+02 rms(broyden)= 0.15192E+02 rms(prec ) = 0.20524E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5804 1.0251 0.1357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.82284054 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403514.72230524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.31117853 PAW double counting = 55651.21208957 -53974.01147062 entropy T*S EENTRO = 0.00893006 eigenvalues EBANDS = -2420.41367251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -822.46402266 eV energy without entropy = -822.47295272 energy(sigma->0) = -822.46699935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9951 total energy-change (2. order) : 0.3298831E+03 (-0.1061572E+02) number of electron 674.0000009 magnetization 62.9077308 augmentation part 195.1970938 magnetization 50.5343162 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.402685 electrons x Angstroem Tr[quadrupol] -14429.014855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.057561 eV added-field ion interaction 32.726543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91050E+01 rms(broyden)= 0.91047E+01 rms(prec ) = 0.10208E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6078 1.3518 0.3081 0.1634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.32127426 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403342.46833746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.33893476 PAW double counting = 57513.18509069 -55859.82173118 entropy T*S EENTRO = 0.00904949 eigenvalues EBANDS = -2349.47362207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -492.58095450 eV energy without entropy = -492.59000399 energy(sigma->0) = -492.58397100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) : 0.6020393E+02 (-0.6756983E+01) number of electron 674.0000009 magnetization 59.9596608 augmentation part 199.4344039 magnetization 50.0225199 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.997807 electrons x Angstroem Tr[quadrupol] -14408.453437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029127 eV added-field ion interaction -29.234379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63533E+01 rms(broyden)= 0.63530E+01 rms(prec ) = 0.87655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7159 1.7041 0.6884 0.3514 0.1195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.38878632 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402688.84053438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.08786834 PAW double counting = 60321.10803385 -58698.71941174 entropy T*S EENTRO = -0.00223269 eigenvalues EBANDS = -2853.72792407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.37702736 eV energy without entropy = -432.37479466 energy(sigma->0) = -432.37628313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10301 total energy-change (2. order) : 0.6018004E+02 (-0.3781278E+01) number of electron 674.0000009 magnetization 57.5971420 augmentation part 200.0365682 magnetization 41.6847886 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.836201 electrons x Angstroem Tr[quadrupol] -14435.004981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.098639 eV added-field ion interaction -64.755296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28318E+01 rms(broyden)= 0.28317E+01 rms(prec ) = 0.38395E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7294 1.8346 0.6789 0.6789 0.3329 0.1217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.79835758 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403338.60412293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.78501900 PAW double counting = 60971.35590072 -59343.69101767 entropy T*S EENTRO = 0.01265905 eigenvalues EBANDS = -2118.18217298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.19699021 eV energy without entropy = -372.20964926 energy(sigma->0) = -372.20120989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10415 total energy-change (2. order) :-0.1324482E+02 (-0.1676101E+01) number of electron 674.0000009 magnetization 56.0906858 augmentation part 200.9180462 magnetization 40.6446729 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.128450 electrons x Angstroem Tr[quadrupol] -14437.792676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000483 eV added-field ion interaction 4.529904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41555E+01 rms(broyden)= 0.41547E+01 rms(prec ) = 0.55861E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7365 2.2057 0.7553 0.5177 0.5177 0.3007 0.1220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.18171351 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403318.53263787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08119482 PAW double counting = 61641.20089592 -60018.59455593 entropy T*S EENTRO = -0.01723516 eigenvalues EBANDS = -2213.08957122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.44180891 eV energy without entropy = -385.42457376 energy(sigma->0) = -385.43606386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9926 total energy-change (2. order) : 0.1331428E+02 (-0.4568461E+00) number of electron 674.0000010 magnetization 55.0155954 augmentation part 201.0126153 magnetization 40.1444512 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.148049 electrons x Angstroem Tr[quadrupol] -14432.678148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000641 eV added-field ion interaction 4.779370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22056E+01 rms(broyden)= 0.22055E+01 rms(prec ) = 0.26592E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6802 2.1054 0.5499 0.5499 0.5735 0.5735 0.1220 0.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.43102157 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403233.24302001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91267127 PAW double counting = 62236.21900021 -60620.62413396 entropy T*S EENTRO = -0.01047244 eigenvalues EBANDS = -2278.14098634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.12753268 eV energy without entropy = -372.11706024 energy(sigma->0) = -372.12404186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10118 total energy-change (2. order) : 0.1528866E+01 (-0.1458694E+00) number of electron 674.0000009 magnetization 54.2151566 augmentation part 201.1048243 magnetization 38.9588643 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.275974 electrons x Angstroem Tr[quadrupol] -14429.144861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002228 eV added-field ion interaction 7.262247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15616E+01 rms(broyden)= 0.15616E+01 rms(prec ) = 0.18039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6394 2.0903 0.6199 0.6199 0.5049 0.5049 0.1220 0.2919 0.3613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.91231122 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403157.36203466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90147491 PAW double counting = 62063.58886470 -60445.91786984 entropy T*S EENTRO = -0.01374470 eigenvalues EBANDS = -2357.03605580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.59866716 eV energy without entropy = -370.58492245 energy(sigma->0) = -370.59408559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10170 total energy-change (2. order) :-0.2230116E+01 (-0.9006106E-01) number of electron 674.0000009 magnetization 51.3988695 augmentation part 201.0424529 magnetization 35.4525071 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.308040 electrons x Angstroem Tr[quadrupol] -14427.590555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002776 eV added-field ion interaction 9.944215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12573E+01 rms(broyden)= 0.12573E+01 rms(prec ) = 0.13882E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6793 2.1412 0.9030 0.9030 0.6170 0.4732 0.4732 0.2963 0.1220 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.59373155 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403125.45742134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.46948647 PAW double counting = 62024.26676081 -60405.78693541 entropy T*S EENTRO = -0.00924289 eigenvalues EBANDS = -2392.23354909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.82878288 eV energy without entropy = -372.81953999 energy(sigma->0) = -372.82570192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11640 total energy-change (2. order) :-0.8773752E+01 (-0.2453014E+00) number of electron 674.0000009 magnetization 48.8737465 augmentation part 201.0179435 magnetization 33.3839720 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.253607 electrons x Angstroem Tr[quadrupol] -14423.665197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001882 eV added-field ion interaction 14.997020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14088E+01 rms(broyden)= 0.14087E+01 rms(prec ) = 0.16937E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7212 2.1958 1.0681 1.0681 0.7465 0.5524 0.5524 0.4313 0.1220 0.2819 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.64743100 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403057.15016836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.38914691 PAW double counting = 62178.89261724 -60561.12646460 entropy T*S EENTRO = -0.01152645 eigenvalues EBANDS = -2467.57195740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.60253465 eV energy without entropy = -381.59100820 energy(sigma->0) = -381.59869250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11308 total energy-change (2. order) :-0.6095733E+01 (-0.2049156E+00) number of electron 674.0000009 magnetization 47.2452949 augmentation part 200.5720267 magnetization 32.1054527 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.118884 electrons x Angstroem Tr[quadrupol] -14424.520008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000413 eV added-field ion interaction 8.449018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14693E+01 rms(broyden)= 0.14693E+01 rms(prec ) = 0.18672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7099 2.1503 1.0787 1.0787 0.9793 0.5892 0.5892 0.1220 0.4020 0.3155 0.3155 0.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.10089714 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403109.30771212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.84787376 PAW double counting = 62204.12808894 -60584.80525457 entropy T*S EENTRO = -0.00784883 eigenvalues EBANDS = -2412.98269888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.69826754 eV energy without entropy = -387.69041871 energy(sigma->0) = -387.69565127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10675 total energy-change (2. order) :-0.9706260E+00 (-0.1084019E+00) number of electron 674.0000009 magnetization 44.7364655 augmentation part 200.2721554 magnetization 29.5500987 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.077630 electrons x Angstroem Tr[quadrupol] -14426.218902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000176 eV added-field ion interaction 2.737689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95224E+00 rms(broyden)= 0.95222E+00 rms(prec ) = 0.11948E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7353 1.9295 1.9295 0.9137 0.9137 0.6603 0.6603 0.4889 0.4889 0.1220 0.2924 0.2381 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.38980494 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403168.23932823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.97931039 PAW double counting = 62124.54553454 -60503.44196339 entropy T*S EENTRO = -0.00722419 eigenvalues EBANDS = -2350.22341461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.66889353 eV energy without entropy = -388.66166935 energy(sigma->0) = -388.66648547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11255 total energy-change (2. order) :-0.4031298E+01 (-0.1271807E+00) number of electron 674.0000009 magnetization 42.9307716 augmentation part 200.2145828 magnetization 28.7842215 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.009827 electrons x Angstroem Tr[quadrupol] -14426.961849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.463826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78761E+00 rms(broyden)= 0.78759E+00 rms(prec ) = 0.93963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7326 2.1066 2.1066 1.0190 0.7101 0.7101 0.7537 0.4915 0.4915 0.1220 0.3165 0.2764 0.2338 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.11611618 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403184.00502955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.98186160 PAW double counting = 62035.76201702 -60414.03907811 entropy T*S EENTRO = -0.00445444 eigenvalues EBANDS = -2333.84001094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.70019123 eV energy without entropy = -392.69573679 energy(sigma->0) = -392.69870642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10491 total energy-change (2. order) :-0.2284353E+01 (-0.4890409E-01) number of electron 674.0000009 magnetization 41.4925718 augmentation part 200.3315642 magnetization 28.0801687 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.051528 electrons x Angstroem Tr[quadrupol] -14426.410363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction 2.585867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72282E+00 rms(broyden)= 0.72281E+00 rms(prec ) = 0.86038E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7202 2.1470 2.1470 0.7727 0.7727 0.8756 0.8756 0.5060 0.5060 0.1220 0.3164 0.3164 0.3044 0.2345 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.23808140 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403164.90877059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.12668394 PAW double counting = 61992.20523149 -60370.68957137 entropy T*S EENTRO = -0.01096417 eigenvalues EBANDS = -2355.27362170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.98454398 eV energy without entropy = -394.97357981 energy(sigma->0) = -394.98088926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10451 total energy-change (2. order) :-0.1627676E+01 (-0.2585947E-01) number of electron 674.0000009 magnetization 39.3038216 augmentation part 200.4040803 magnetization 26.4875481 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.092667 electrons x Angstroem Tr[quadrupol] -14426.037585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000251 eV added-field ion interaction 4.650404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72996E+00 rms(broyden)= 0.72995E+00 rms(prec ) = 0.86487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7329 2.2223 2.2223 0.9238 0.9238 0.8345 0.8345 0.5433 0.5433 0.4225 0.4225 0.1220 0.2968 0.2722 0.1861 0.2228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.30244500 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403152.24153304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.84818836 PAW double counting = 61952.10850986 -60330.56565606 entropy T*S EENTRO = -0.01394707 eigenvalues EBANDS = -2370.37861356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.61221949 eV energy without entropy = -396.59827242 energy(sigma->0) = -396.60757047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11375 total energy-change (2. order) :-0.1802636E+01 (-0.4695547E-01) number of electron 674.0000009 magnetization 34.9715116 augmentation part 200.4465220 magnetization 23.0324341 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.131786 electrons x Angstroem Tr[quadrupol] -14425.845138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000508 eV added-field ion interaction 6.220378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71999E+00 rms(broyden)= 0.71999E+00 rms(prec ) = 0.83669E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8141 2.7651 2.4356 1.3134 1.3134 0.7188 0.7188 0.7376 0.5356 0.5356 0.5873 0.1220 0.3279 0.2887 0.2357 0.1859 0.2046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.87216196 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403145.54028794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.61091005 PAW double counting = 61885.70371190 -60263.82915956 entropy T*S EENTRO = -0.01525824 eigenvalues EBANDS = -2379.54532018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.41485500 eV energy without entropy = -398.39959676 energy(sigma->0) = -398.40976892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12741 total energy-change (2. order) :-0.3378779E+01 (-0.1378693E+00) number of electron 674.0000009 magnetization 31.2244765 augmentation part 200.3852863 magnetization 20.8394178 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.096539 electrons x Angstroem Tr[quadrupol] -14426.455388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000273 eV added-field ion interaction 4.268668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66585E+00 rms(broyden)= 0.66584E+00 rms(prec ) = 0.74965E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8823 3.9878 2.3187 1.4911 1.4911 0.7530 0.7530 0.7896 0.5304 0.5304 0.5741 0.4333 0.1220 0.2900 0.3107 0.2359 0.1861 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.92068813 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403160.76765117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.29738159 PAW double counting = 61766.52288069 -60143.63600719 entropy T*S EENTRO = -0.01684942 eigenvalues EBANDS = -2364.44246405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.79363440 eV energy without entropy = -401.77678498 energy(sigma->0) = -401.78801793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12412 total energy-change (2. order) :-0.3073047E+01 (-0.9447660E-01) number of electron 674.0000009 magnetization 27.4293042 augmentation part 200.2477558 magnetization 18.3596154 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.000208 electrons x Angstroem Tr[quadrupol] -14427.694015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56272E+00 rms(broyden)= 0.56271E+00 rms(prec ) = 0.61362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9348 5.1716 2.3111 1.5870 1.5870 0.7828 0.7828 0.7486 0.5358 0.5358 0.6478 0.4860 0.1220 0.3226 0.2881 0.2982 0.2332 0.1861 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66151148 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403187.86766529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.99532365 PAW double counting = 61687.97247585 -60064.35745087 entropy T*S EENTRO = -0.01444891 eigenvalues EBANDS = -2334.58481480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.86668188 eV energy without entropy = -404.85223297 energy(sigma->0) = -404.86186558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12369 total energy-change (2. order) :-0.2966574E+01 (-0.8330260E-01) number of electron 674.0000009 magnetization 24.9314341 augmentation part 200.1281496 magnetization 17.3931662 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.132923 electrons x Angstroem Tr[quadrupol] -14429.395256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000517 eV added-field ion interaction -5.877447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47149E+00 rms(broyden)= 0.47148E+00 rms(prec ) = 0.48392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9469 5.7715 2.3724 1.6374 1.6374 0.8008 0.8008 0.6927 0.6927 0.5415 0.5415 0.4506 0.4506 0.1220 0.3259 0.2898 0.2391 0.2391 0.1861 0.2000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.77432913 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403219.52286583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.62147090 PAW double counting = 61615.73792439 -59991.64932078 entropy T*S EENTRO = -0.02198732 eigenvalues EBANDS = -2298.10119310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.83325559 eV energy without entropy = -407.81126827 energy(sigma->0) = -407.82592649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11514 total energy-change (2. order) :-0.2025695E+01 (-0.3167298E-01) number of electron 674.0000009 magnetization 25.0204424 augmentation part 199.9293246 magnetization 18.2260616 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.249593 electrons x Angstroem Tr[quadrupol] -14430.638551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001823 eV added-field ion interaction -11.036224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51026E+00 rms(broyden)= 0.50985E+00 rms(prec ) = 0.52436E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9022 5.7726 2.3430 1.6335 1.6335 0.7994 0.7994 0.7043 0.7043 0.5408 0.5408 0.4522 0.4522 0.1220 0.3238 0.2896 0.2412 0.2375 0.1861 0.1999 0.0676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.61424649 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403239.67307755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.89350719 PAW double counting = 61567.81876488 -59943.53841495 entropy T*S EENTRO = -0.03460637 eigenvalues EBANDS = -2273.26775747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85895075 eV energy without entropy = -409.82434439 energy(sigma->0) = -409.84741530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10472 total energy-change (2. order) :-0.5594595E-01 (-0.1760676E-02) number of electron 674.0000009 magnetization 22.1881896 augmentation part 199.8870199 magnetization 15.2339367 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.248239 electrons x Angstroem Tr[quadrupol] -14430.647813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001803 eV added-field ion interaction -10.976321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54102E+00 rms(broyden)= 0.54093E+00 rms(prec ) = 0.56044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8850 6.0006 2.3597 1.6658 1.6658 0.8028 0.8028 0.7008 0.7008 0.5430 0.5430 0.3987 0.3987 0.1220 0.3295 0.2905 0.2332 0.2332 0.1861 0.2002 0.2039 0.2039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.67416855 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403240.45703696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.82428443 PAW double counting = 61571.29403977 -59947.03721118 entropy T*S EENTRO = -0.03454796 eigenvalues EBANDS = -2272.50698037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.91489670 eV energy without entropy = -409.88034874 energy(sigma->0) = -409.90338071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12914 total energy-change (2. order) :-0.1143076E+01 (-0.2436635E-01) number of electron 674.0000009 magnetization 21.8788441 augmentation part 199.2887260 magnetization 16.6643916 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.375607 electrons x Angstroem Tr[quadrupol] -14432.044796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004127 eV added-field ion interaction -14.366800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92283E+00 rms(broyden)= 0.92094E+00 rms(prec ) = 0.10494E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8584 6.2019 2.3332 1.6421 1.6421 0.8083 0.8083 0.6844 0.6844 0.5466 0.5466 0.4217 0.4217 0.3310 0.1220 0.2924 0.2328 0.2328 0.1861 0.2006 0.1977 0.1977 0.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.28136559 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403261.40339094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.07948820 PAW double counting = 61531.02628366 -59906.60451922 entropy T*S EENTRO = -0.03051876 eigenvalues EBANDS = -2248.73506838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.05797284 eV energy without entropy = -411.02745408 energy(sigma->0) = -411.04779992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11377 total energy-change (2. order) :-0.4571587E+00 (-0.6887938E-02) number of electron 674.0000009 magnetization 21.6428413 augmentation part 199.2491312 magnetization 16.5779674 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.446074 electrons x Angstroem Tr[quadrupol] -14432.042152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005821 eV added-field ion interaction -33.033164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95896E+00 rms(broyden)= 0.95888E+00 rms(prec ) = 0.10842E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8756 6.3110 2.2920 1.6922 1.6922 0.8016 0.8016 0.5663 0.5663 0.7091 0.7091 0.5402 0.5402 0.4866 0.4866 0.1220 0.3246 0.2941 0.2564 0.2363 0.2026 0.1861 0.1917 0.1299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.61330719 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403282.16577753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.20910010 PAW double counting = 61523.35315002 -59898.80307625 entropy T*S EENTRO = -0.03253885 eigenvalues EBANDS = -2210.01768319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.51513151 eV energy without entropy = -411.48259266 energy(sigma->0) = -411.50428522 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10469 total energy-change (2. order) : 0.5666573E+00 (-0.2457512E-02) number of electron 674.0000009 magnetization 18.3206706 augmentation part 199.2789424 magnetization 13.3370812 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.375955 electrons x Angstroem Tr[quadrupol] -14431.289115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004135 eV added-field ion interaction -34.570956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95021E+00 rms(broyden)= 0.95021E+00 rms(prec ) = 0.10742E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9015 6.7639 2.2322 1.8156 1.8156 0.8473 0.8473 0.7996 0.7996 0.7254 0.7254 0.5374 0.5374 0.5044 0.5044 0.3312 0.2982 0.1220 0.2610 0.2610 0.2315 0.1861 0.1995 0.1664 0.1243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.07720112 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403264.08452115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.26856986 PAW double counting = 61532.46459633 -59908.01256510 entropy T*S EENTRO = -0.03126971 eigenvalues EBANDS = -2225.95887256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.94847420 eV energy without entropy = -410.91720449 energy(sigma->0) = -410.93805096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14945 total energy-change (2. order) :-0.2543188E+00 (-0.3707198E-01) number of electron 674.0000009 magnetization 17.2354768 augmentation part 200.1447315 magnetization 13.6627115 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.175422 electrons x Angstroem Tr[quadrupol] -14429.788107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000900 eV added-field ion interaction -17.701134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54209E+00 rms(broyden)= 0.53723E+00 rms(prec ) = 0.55072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8654 6.7614 2.2323 1.8149 1.8149 0.8463 0.8463 0.7996 0.7996 0.7256 0.7256 0.5374 0.5374 0.5047 0.5047 0.3313 0.2983 0.1220 0.2611 0.2611 0.2316 0.1861 0.1995 0.1663 0.0026 0.1243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.95025835 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403197.19174315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.99593311 PAW double counting = 61530.00460331 -59905.69583140 entropy T*S EENTRO = -0.02213831 eigenvalues EBANDS = -2309.57226196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.20279303 eV energy without entropy = -411.18065472 energy(sigma->0) = -411.19541360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11798 total energy-change (2. order) :-0.7801470E+00 (-0.4239127E-02) number of electron 674.0000009 magnetization 17.4171352 augmentation part 200.1443886 magnetization 14.3169037 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.177635 electrons x Angstroem Tr[quadrupol] -14429.928135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000923 eV added-field ion interaction -12.094434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54277E+00 rms(broyden)= 0.54259E+00 rms(prec ) = 0.55360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8429 6.7133 2.2283 1.8080 1.8080 0.8096 0.8096 0.7994 0.7994 0.7312 0.7312 0.5367 0.5367 0.5063 0.5063 0.2493 0.3325 0.2979 0.2624 0.2624 0.1220 0.2312 0.1995 0.1861 0.1799 0.1401 0.1279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.55693566 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403189.17963016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30858865 PAW double counting = 61528.78838050 -59904.48167946 entropy T*S EENTRO = -0.01734832 eigenvalues EBANDS = -2323.28657388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.98294000 eV energy without entropy = -411.96559168 energy(sigma->0) = -411.97715723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10613 total energy-change (2. order) :-0.1208231E+00 (-0.4163894E-03) number of electron 674.0000009 magnetization 15.0174654 augmentation part 200.1461848 magnetization 11.8411300 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.181978 electrons x Angstroem Tr[quadrupol] -14430.095586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000969 eV added-field ion interaction -9.132392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54149E+00 rms(broyden)= 0.54148E+00 rms(prec ) = 0.55153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8953 7.3343 2.2253 1.7965 1.7965 1.2354 1.2354 0.7909 0.7909 0.7406 0.7406 0.4834 0.4834 0.5352 0.5352 0.5257 0.5257 0.3358 0.3075 0.2821 0.1220 0.2504 0.2329 0.1861 0.2005 0.1938 0.1605 0.1254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.51893194 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403190.00849729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.17762938 PAW double counting = 61529.86113682 -59905.56522143 entropy T*S EENTRO = -0.01814565 eigenvalues EBANDS = -2325.39798391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.10376314 eV energy without entropy = -412.08561748 energy(sigma->0) = -412.09771459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14201 total energy-change (2. order) :-0.1084957E+00 (-0.6167084E-02) number of electron 674.0000009 magnetization 7.4508288 augmentation part 200.1534499 magnetization 5.1343162 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.177755 electrons x Angstroem Tr[quadrupol] -14430.187762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000924 eV added-field ion interaction -7.329415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55130E+00 rms(broyden)= 0.55130E+00 rms(prec ) = 0.56641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0016 9.2321 2.1564 2.1564 2.1387 1.5892 1.5892 0.7820 0.7820 0.7904 0.7904 0.5625 0.5625 0.5328 0.5328 0.5574 0.5574 0.3711 0.3251 0.3076 0.2838 0.1220 0.2459 0.2335 0.1861 0.1996 0.1682 0.1655 0.1252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.32195283 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403181.78212954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.18516394 PAW double counting = 61513.87391309 -59889.52048817 entropy T*S EENTRO = -0.00726073 eigenvalues EBANDS = -2335.61179729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.21225886 eV energy without entropy = -412.20499813 energy(sigma->0) = -412.20983862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16707 total energy-change (2. order) :-0.5905092E+00 (-0.3753541E-01) number of electron 674.0000009 magnetization 1.4964408 augmentation part 200.2180859 magnetization 0.3552013 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.229750 electrons x Angstroem Tr[quadrupol] -14430.767757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001544 eV added-field ion interaction -8.787834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51611E+00 rms(broyden)= 0.51610E+00 rms(prec ) = 0.53878E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1412 13.3090 2.6852 2.6852 2.0143 1.2952 1.2952 0.8840 0.7927 0.7927 0.7420 0.7420 0.5688 0.5688 0.5310 0.5310 0.5012 0.5012 0.3382 0.3173 0.2914 0.1220 0.2615 0.2488 0.2333 0.1861 0.1995 0.1693 0.1633 0.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.86291418 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403166.66694206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.72501620 PAW double counting = 61481.27847871 -59857.21144189 entropy T*S EENTRO = 0.00526122 eigenvalues EBANDS = -2349.12444149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.80276810 eV energy without entropy = -412.80802933 energy(sigma->0) = -412.80452185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16273 total energy-change (2. order) :-0.7616454E+00 (-0.2027387E-01) number of electron 674.0000009 magnetization 2.5312075 augmentation part 200.2651379 magnetization 2.6835734 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.262801 electrons x Angstroem Tr[quadrupol] -14431.875250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002021 eV added-field ion interaction -14.756625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54113E+00 rms(broyden)= 0.54112E+00 rms(prec ) = 0.60100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 14.6906 2.4906 2.4906 1.9781 1.4245 1.4245 0.9379 0.9379 0.7860 0.7860 0.5544 0.5544 0.7257 0.5321 0.5321 0.5539 0.5539 0.4405 0.3456 0.3166 0.2857 0.1220 0.2579 0.2421 0.2332 0.1861 0.1995 0.1659 0.1659 0.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.89364750 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403160.25816279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04838671 PAW double counting = 61488.21196981 -59864.76445973 entropy T*S EENTRO = 0.00402308 eigenvalues EBANDS = -2349.02820513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.56441353 eV energy without entropy = -413.56843660 energy(sigma->0) = -413.56575455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14833 total energy-change (2. order) :-0.3091884E+00 (-0.7612414E-02) number of electron 674.0000009 magnetization 3.9214506 augmentation part 200.2039553 magnetization 3.7298542 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.340275 electrons x Angstroem Tr[quadrupol] -14432.642068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003387 eV added-field ion interaction -22.152670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48035E+00 rms(broyden)= 0.48035E+00 rms(prec ) = 0.55215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1938 15.9923 2.2206 2.2206 2.0126 1.7269 1.7269 1.0972 1.0972 0.7766 0.7766 0.5539 0.5539 0.5337 0.5337 0.6239 0.5955 0.5955 0.4791 0.3487 0.3184 0.2828 0.2828 0.1220 0.2354 0.2354 0.2235 0.1861 0.1995 0.1678 0.1642 0.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.49623471 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403184.94753488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62999677 PAW double counting = 61501.84880230 -59878.63104969 entropy T*S EENTRO = 0.00336993 eigenvalues EBANDS = -2316.60180804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.87360190 eV energy without entropy = -413.87697182 energy(sigma->0) = -413.87472521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14846 total energy-change (2. order) :-0.6258728E+00 (-0.8971690E-02) number of electron 674.0000009 magnetization 4.6649898 augmentation part 200.1514530 magnetization 4.0890728 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.460331 electrons x Angstroem Tr[quadrupol] -14433.362577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006199 eV added-field ion interaction -32.715484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39364E+00 rms(broyden)= 0.39363E+00 rms(prec ) = 0.45012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2511 18.1798 2.1641 2.0289 2.0289 1.9385 1.9385 1.2219 1.2219 0.7771 0.7771 0.5542 0.5542 0.6250 0.6250 0.5340 0.5340 0.5985 0.4551 0.4551 0.3403 0.3161 0.2894 0.2601 0.2451 0.2333 0.1220 0.1995 0.1861 0.1650 0.1675 0.1738 0.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.93060881 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403212.97912097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.83377549 PAW double counting = 61493.73899771 -59870.61984943 entropy T*S EENTRO = 0.00369733 eigenvalues EBANDS = -2277.73597062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.49947468 eV energy without entropy = -414.50317201 energy(sigma->0) = -414.50070713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14796 total energy-change (2. order) :-0.5106320E+00 (-0.8733739E-02) number of electron 674.0000009 magnetization 4.5137073 augmentation part 200.1232786 magnetization 3.7512880 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.599700 electrons x Angstroem Tr[quadrupol] -14433.937864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010521 eV added-field ion interaction -46.198982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31588E+00 rms(broyden)= 0.31587E+00 rms(prec ) = 0.35006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3007 20.3306 2.3349 2.0545 2.0545 1.7435 1.7435 1.4343 1.4343 0.7837 0.7837 0.5535 0.5535 0.6489 0.6489 0.5313 0.5313 0.6061 0.5201 0.5201 0.3419 0.3213 0.3071 0.2807 0.1220 0.2566 0.2397 0.2329 0.1995 0.1861 0.1253 0.1685 0.1648 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.44278893 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403235.19668734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.13605734 PAW double counting = 61470.26703951 -59847.22416801 entropy T*S EENTRO = 0.00718198 eigenvalues EBANDS = -2241.77070608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01010666 eV energy without entropy = -415.01728864 energy(sigma->0) = -415.01250066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13421 total energy-change (2. order) :-0.2870058E+00 (-0.3915646E-02) number of electron 674.0000009 magnetization 4.4651414 augmentation part 200.1122885 magnetization 3.7155043 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.685691 electrons x Angstroem Tr[quadrupol] -14434.490555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013755 eV added-field ion interaction -52.823444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27367E+00 rms(broyden)= 0.27367E+00 rms(prec ) = 0.30425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2973 20.9433 2.2325 2.1103 2.1103 1.6381 1.6381 1.5580 1.5580 0.7933 0.7933 0.5529 0.5529 0.6771 0.6771 0.5298 0.5298 0.5804 0.5804 0.5638 0.4133 0.3513 0.3207 0.1220 0.2852 0.2739 0.2410 0.2410 0.2337 0.1995 0.1861 0.1253 0.1669 0.1669 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.81509384 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403247.00758017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.69205559 PAW double counting = 61465.72611530 -59842.90176679 entropy T*S EENTRO = 0.00810644 eigenvalues EBANDS = -2222.95752371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.29711250 eV energy without entropy = -415.30521894 energy(sigma->0) = -415.29981464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11294 total energy-change (2. order) :-0.1018549E+00 (-0.1091316E-02) number of electron 674.0000009 magnetization 3.5570726 augmentation part 200.0556466 magnetization 2.7384827 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.713829 electrons x Angstroem Tr[quadrupol] -14434.704018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014907 eV added-field ion interaction -54.991092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24090E+00 rms(broyden)= 0.24081E+00 rms(prec ) = 0.26252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3073 21.9384 2.2217 2.0435 2.0435 1.7596 1.7596 1.4937 1.4937 0.8123 0.8123 0.7751 0.7751 0.5533 0.5533 0.5332 0.5332 0.6105 0.6105 0.5577 0.4484 0.3670 0.3391 0.3148 0.2956 0.1220 0.2669 0.2474 0.2358 0.2320 0.1995 0.1861 0.1253 0.1668 0.1668 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.64629286 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403251.57786609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48215946 PAW double counting = 61482.32948689 -59859.76880720 entropy T*S EENTRO = 0.00934273 eigenvalues EBANDS = -2215.84796308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39896742 eV energy without entropy = -415.40831015 energy(sigma->0) = -415.40208166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11181 total energy-change (2. order) :-0.9450892E-01 (-0.1018074E-02) number of electron 674.0000009 magnetization 3.5590436 augmentation part 199.6910286 magnetization 2.3228617 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.735550 electrons x Angstroem Tr[quadrupol] -14434.883735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015828 eV added-field ion interaction -54.469783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55236E+00 rms(broyden)= 0.55027E+00 rms(prec ) = 0.60868E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2716 21.9353 2.2245 2.0538 2.0538 1.7609 1.7609 1.4808 1.4808 0.8187 0.8187 0.7679 0.7679 0.5533 0.5533 0.6101 0.6101 0.5333 0.5333 0.5602 0.4328 0.3655 0.3466 0.3150 0.2964 0.0320 0.1220 0.2664 0.2479 0.2357 0.2319 0.1995 0.1861 0.1253 0.1669 0.1669 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.16668164 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403248.04668400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33044336 PAW double counting = 61492.62845535 -59870.29931523 entropy T*S EENTRO = 0.02209152 eigenvalues EBANDS = -2219.62353599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.49347634 eV energy without entropy = -415.51556786 energy(sigma->0) = -415.50084018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10481 total energy-change (2. order) : 0.1935337E+00 (-0.3155408E-03) number of electron 674.0000009 magnetization 3.4631783 augmentation part 199.7029605 magnetization 2.1969000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.739181 electrons x Angstroem Tr[quadrupol] -14434.997540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015985 eV added-field ion interaction -52.533266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54489E+00 rms(broyden)= 0.54480E+00 rms(prec ) = 0.60084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2492 21.9473 2.2195 2.0084 2.0084 1.7655 1.7655 1.5194 1.5194 0.7987 0.7987 0.8003 0.8003 0.5532 0.5532 0.5333 0.5333 0.6061 0.6061 0.5646 0.2549 0.4114 0.4114 0.3421 0.3158 0.2962 0.1220 0.2671 0.2490 0.2361 0.2320 0.1995 0.1861 0.1253 0.1734 0.1690 0.1635 0.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.10304163 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403248.16414163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52042058 PAW double counting = 61492.71607717 -59870.39308217 entropy T*S EENTRO = 0.02240581 eigenvalues EBANDS = -2221.43305108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.29994268 eV energy without entropy = -415.32234849 energy(sigma->0) = -415.30741128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10281 total energy-change (2. order) : 0.9646851E-01 (-0.1364991E-03) number of electron 674.0000009 magnetization 3.2472593 augmentation part 199.7212451 magnetization 2.1060270 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.735660 electrons x Angstroem Tr[quadrupol] -14434.976079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015833 eV added-field ion interaction -52.282987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50848E+00 rms(broyden)= 0.50847E+00 rms(prec ) = 0.56357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2388 21.9070 2.2098 1.9115 1.9115 1.7607 1.7607 1.5993 1.5993 0.7444 0.8656 0.8656 0.7713 0.7713 0.5531 0.5531 0.5339 0.5339 0.5912 0.5912 0.5922 0.4488 0.4488 0.3501 0.3155 0.3080 0.1220 0.2702 0.2702 0.2343 0.2355 0.2355 0.1253 0.1861 0.1993 0.2012 0.1666 0.1666 0.1634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.35347260 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403247.03125370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56909996 PAW double counting = 61492.75057024 -59870.42782538 entropy T*S EENTRO = 0.01643236 eigenvalues EBANDS = -2222.76235726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20347417 eV energy without entropy = -415.21990653 energy(sigma->0) = -415.20895162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11555 total energy-change (2. order) : 0.2492015E-01 (-0.7466699E-03) number of electron 674.0000009 magnetization 2.1303582 augmentation part 200.0842868 magnetization 1.7110690 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.715391 electrons x Angstroem Tr[quadrupol] -14434.841336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014973 eV added-field ion interaction -50.842481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19806E+00 rms(broyden)= 0.19186E+00 rms(prec ) = 0.21170E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2546 22.5144 2.1744 2.1744 2.1876 1.6836 1.6836 1.5231 1.5231 0.9575 1.0287 1.0287 0.7749 0.7749 0.5533 0.5533 0.6468 0.6468 0.5328 0.5328 0.5846 0.5092 0.5092 0.3463 0.3463 0.3150 0.2884 0.1220 0.2610 0.2522 0.2522 0.2340 0.2272 0.1995 0.1253 0.1861 0.1802 0.1630 0.1667 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.79483856 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403241.71178563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56472791 PAW double counting = 61493.08420964 -59870.74931746 entropy T*S EENTRO = 0.00426292 eigenvalues EBANDS = -2229.49387697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.17855402 eV energy without entropy = -415.18281693 energy(sigma->0) = -415.17997499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15412 total energy-change (2. order) :-0.2782253E+00 (-0.2333199E-02) number of electron 674.0000009 magnetization 1.5484629 augmentation part 200.1576483 magnetization 1.2204137 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.671669 electrons x Angstroem Tr[quadrupol] -14434.515946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013198 eV added-field ion interaction -45.731179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18454E+00 rms(broyden)= 0.18421E+00 rms(prec ) = 0.20479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2505 22.7677 2.2831 2.2831 2.1456 1.5425 1.5425 1.6395 1.6395 1.0939 1.1026 1.1026 0.7787 0.7787 0.5533 0.5533 0.6758 0.6758 0.5322 0.5322 0.5779 0.5228 0.5228 0.3104 0.3104 0.3352 0.3352 0.3226 0.1220 0.2745 0.2745 0.2370 0.2362 0.2346 0.1995 0.1253 0.1861 0.1631 0.1667 0.1667 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.90791496 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403221.91336563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21896805 PAW double counting = 61504.82837928 -59882.67079731 entropy T*S EENTRO = 0.00379210 eigenvalues EBANDS = -2254.16005779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45677933 eV energy without entropy = -415.46057143 energy(sigma->0) = -415.45804337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14669 total energy-change (2. order) : 0.2026609E-03 (-0.2237730E-02) number of electron 674.0000009 magnetization 1.5651164 augmentation part 200.1718357 magnetization 1.3474678 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.635241 electrons x Angstroem Tr[quadrupol] -14434.137614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011806 eV added-field ion interaction -41.355603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20068E+00 rms(broyden)= 0.20067E+00 rms(prec ) = 0.21359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2398 22.6027 2.4043 2.4043 2.1341 1.5206 1.5206 1.2055 1.5592 1.5592 1.2244 1.2244 0.7841 0.7841 0.5533 0.5533 0.7050 0.7050 0.5319 0.5319 0.5846 0.5636 0.5636 0.4058 0.4058 0.3510 0.1220 0.3193 0.3081 0.2787 0.2787 0.2478 0.2478 0.2339 0.2309 0.1995 0.1253 0.1861 0.1630 0.1667 0.1667 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.28488442 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403204.44237026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15379689 PAW double counting = 61515.74508614 -59893.69805634 entropy T*S EENTRO = 0.00245463 eigenvalues EBANDS = -2275.83075916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45657667 eV energy without entropy = -415.45903130 energy(sigma->0) = -415.45739488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13654 total energy-change (2. order) : 0.1747353E-01 (-0.1707200E-02) number of electron 674.0000009 magnetization 1.6719982 augmentation part 200.1606479 magnetization 1.4604958 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.612055 electrons x Angstroem Tr[quadrupol] -14433.885250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010959 eV added-field ion interaction -38.020018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22872E+00 rms(broyden)= 0.22871E+00 rms(prec ) = 0.23817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2296 22.3888 2.5468 2.5468 2.1553 1.5055 1.5055 1.2944 1.5352 1.5352 1.2960 1.2960 0.7884 0.7884 0.7584 0.7584 0.5533 0.5533 0.5327 0.5327 0.6005 0.6005 0.5719 0.4264 0.4264 0.3916 0.3390 0.3179 0.1220 0.2906 0.2811 0.2811 0.2492 0.2360 0.2316 0.2238 0.1253 0.1995 0.1861 0.1630 0.1667 0.1667 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.62131536 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403194.58205072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12630971 PAW double counting = 61520.49689890 -59898.45109472 entropy T*S EENTRO = 0.00186602 eigenvalues EBANDS = -2288.98073471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.43910314 eV energy without entropy = -415.44096917 energy(sigma->0) = -415.43972515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12659 total energy-change (2. order) :-0.2806108E-02 (-0.1049439E-02) number of electron 674.0000009 magnetization 1.6124173 augmentation part 199.8450300 magnetization 2.1715660 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.601357 electrons x Angstroem Tr[quadrupol] -14433.688522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010580 eV added-field ion interaction -37.355466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32604E+00 rms(broyden)= 0.32310E+00 rms(prec ) = 0.37487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2155 22.3007 2.7212 2.7212 2.1185 1.5418 1.5418 1.2783 1.5113 1.5113 1.3408 1.3408 0.7883 0.7883 0.7798 0.7798 0.5532 0.5532 0.5324 0.5324 0.6036 0.5712 0.5712 0.5031 0.3662 0.3662 0.3707 0.3266 0.3160 0.2906 0.1220 0.2699 0.2449 0.2361 0.2326 0.2290 0.2290 0.1253 0.1995 0.1861 0.1630 0.1667 0.1667 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.28624730 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403189.77579324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09600993 PAW double counting = 61522.82657049 -59900.78836922 entropy T*S EENTRO = 0.00770595 eigenvalues EBANDS = -2294.42266748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44190925 eV energy without entropy = -415.44961520 energy(sigma->0) = -415.44447790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13430 total energy-change (2. order) : 0.1336905E+00 (-0.6890451E-03) number of electron 674.0000009 magnetization 0.7010385 augmentation part 200.1650430 magnetization 0.4665868 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.565150 electrons x Angstroem Tr[quadrupol] -14433.371908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009344 eV added-field ion interaction -33.420160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26485E+00 rms(broyden)= 0.26274E+00 rms(prec ) = 0.27039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2388 22.9471 2.8732 2.8732 2.3249 1.6543 1.6543 1.3183 1.4827 1.4827 1.4061 1.4061 0.8832 0.8832 0.7815 0.7815 0.5532 0.5532 0.5326 0.5326 0.6216 0.6045 0.6045 0.4758 0.4342 0.4342 0.4280 0.3327 0.3180 0.3180 0.1220 0.2766 0.2766 0.2438 0.2438 0.2336 0.2303 0.1253 0.1861 0.1995 0.2014 0.1630 0.1667 0.1667 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.22278888 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403177.35812529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18094275 PAW double counting = 61527.74978035 -59905.79294690 entropy T*S EENTRO = 0.00142055 eigenvalues EBANDS = -2310.64046615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30821879 eV energy without entropy = -415.30963934 energy(sigma->0) = -415.30869231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15970 total energy-change (2. order) :-0.1103115E+00 (-0.4613403E-02) number of electron 674.0000009 magnetization 0.3060908 augmentation part 200.2161274 magnetization 0.1536298 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.487861 electrons x Angstroem Tr[quadrupol] -14432.360386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006963 eV added-field ion interaction -27.394033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35924E+00 rms(broyden)= 0.35912E+00 rms(prec ) = 0.36771E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2507 22.5929 2.9957 2.7760 1.2880 1.7426 1.7426 1.4347 1.4347 1.2818 1.2818 1.1427 0.8373 0.8373 0.4951 0.4951 0.5790 0.5790 0.5480 0.5480 0.5097 0.4033 0.4033 0.0782 0.3841 0.3244 0.2971 0.2971 0.1584 0.1584 0.2720 0.2720 0.2417 0.2417 0.2329 0.2241 0.1649 0.1737 0.1737 0.1857 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.25129630 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403143.55671815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91103056 PAW double counting = 61525.12134731 -59903.23526214 entropy T*S EENTRO = 0.00128121 eigenvalues EBANDS = -2350.23989237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41853026 eV energy without entropy = -415.41981147 energy(sigma->0) = -415.41895733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16735 total energy-change (2. order) : 0.3930681E+00 (-0.8996786E-02) number of electron 674.0000009 magnetization -0.9961855 augmentation part 200.2473744 magnetization -1.1444664 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.371251 electrons x Angstroem Tr[quadrupol] -14430.763350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004032 eV added-field ion interaction -19.738590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46907E+00 rms(broyden)= 0.46907E+00 rms(prec ) = 0.47279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 23.5959 3.5742 2.6716 1.2958 1.6968 1.6968 1.5987 1.5987 1.3244 1.3244 0.9555 0.8740 0.8740 0.5355 0.5355 0.6844 0.5795 0.5795 0.5701 0.5701 0.5019 0.3873 0.3873 0.0818 0.3501 0.3157 0.3157 0.1673 0.1673 0.2688 0.1648 0.1735 0.1735 0.2480 0.2480 0.1857 0.2011 0.2089 0.2389 0.2389 0.2328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.90967057 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403099.14777473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97852932 PAW double counting = 61549.51442131 -59927.91575133 entropy T*S EENTRO = 0.00141657 eigenvalues EBANDS = -2401.69436092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02546220 eV energy without entropy = -415.02687877 energy(sigma->0) = -415.02593439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16706 total energy-change (2. order) : 0.2383366E+00 (-0.1315181E-01) number of electron 674.0000009 magnetization -1.2051245 augmentation part 200.2829246 magnetization -1.1518634 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.298460 electrons x Angstroem Tr[quadrupol] -14429.474814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002606 eV added-field ion interaction -14.977946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58948E+00 rms(broyden)= 0.58948E+00 rms(prec ) = 0.59168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2747 23.7712 3.9067 2.7678 1.3153 1.6979 1.6979 1.6919 1.5239 1.5239 1.2500 0.8900 0.8900 0.5745 0.5745 0.7914 0.7914 0.6064 0.6064 0.5698 0.5698 0.5045 0.4025 0.4025 0.1803 0.1803 0.0749 0.3507 0.3156 0.3156 0.2690 0.2690 0.1646 0.1730 0.1730 0.1761 0.1857 0.1998 0.2452 0.2452 0.2438 0.2229 0.2328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.67174036 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403062.80107163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92060359 PAW double counting = 61538.50568092 -59916.89015976 entropy T*S EENTRO = 0.00107699 eigenvalues EBANDS = -2442.52338306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.78712558 eV energy without entropy = -414.78820257 energy(sigma->0) = -414.78748458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15259 total energy-change (2. order) : 0.2887619E+00 (-0.1346142E-01) number of electron 674.0000009 magnetization -1.3970244 augmentation part 200.2905884 magnetization -1.3379859 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.269550 electrons x Angstroem Tr[quadrupol] -14428.861727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002126 eV added-field ion interaction -13.527129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64457E+00 rms(broyden)= 0.64457E+00 rms(prec ) = 0.64644E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2548 24.0951 3.7827 2.1734 2.1571 1.3985 1.6999 1.6999 1.5041 1.5041 0.9861 0.8977 0.8977 0.9078 0.9078 0.5900 0.5900 0.2792 0.5994 0.5994 0.5633 0.5633 0.5300 0.4012 0.4012 0.0799 0.3565 0.1752 0.1752 0.3219 0.3087 0.2680 0.2680 0.2424 0.2424 0.1647 0.1738 0.1738 0.1858 0.1911 0.1989 0.2351 0.2351 0.2311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.12303802 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403048.83789817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97415031 PAW double counting = 61535.76160103 -59914.13853693 entropy T*S EENTRO = 0.00167900 eigenvalues EBANDS = -2457.71078395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.49836369 eV energy without entropy = -414.50004269 energy(sigma->0) = -414.49892336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11769 total energy-change (2. order) :-0.5439556E-01 (-0.2566856E-02) number of electron 674.0000009 magnetization -1.3223314 augmentation part 200.2951043 magnetization -1.2164458 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.271720 electrons x Angstroem Tr[quadrupol] -14428.965172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002160 eV added-field ion interaction -13.636042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63699E+00 rms(broyden)= 0.63699E+00 rms(prec ) = 0.63927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2463 23.9992 3.8435 2.4256 2.1993 1.3733 1.7028 1.7028 1.5315 1.5315 0.7357 0.9346 0.9346 0.8696 0.8696 0.8528 0.5620 0.5620 0.6089 0.6089 0.5582 0.5582 0.5492 0.4106 0.4106 0.0741 0.2151 0.2151 0.3558 0.3273 0.3077 0.2709 0.2709 0.2425 0.2425 0.2350 0.2350 0.2313 0.1647 0.1739 0.1739 0.1925 0.1925 0.1860 0.1977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.01409020 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403049.52245766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99286189 PAW double counting = 61534.44927339 -59912.83540280 entropy T*S EENTRO = 0.00147166 eigenvalues EBANDS = -2456.98098295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.55275925 eV energy without entropy = -414.55423091 energy(sigma->0) = -414.55324981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11847 total energy-change (2. order) :-0.6669921E-01 (-0.2031910E-02) number of electron 674.0000009 magnetization -0.6118592 augmentation part 200.2943934 magnetization -0.5258458 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.278308 electrons x Angstroem Tr[quadrupol] -14429.013337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002266 eV added-field ion interaction -13.966654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63331E+00 rms(broyden)= 0.63331E+00 rms(prec ) = 0.63564E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8944 9.4558 3.0807 1.4267 1.4267 1.6828 1.6828 1.7103 1.7103 1.1250 0.9647 0.8555 0.8555 0.8373 0.7531 0.7531 0.5437 0.5437 0.5317 0.4726 0.4726 0.3941 0.3941 0.0973 0.0973 0.3699 0.3648 0.1456 0.3171 0.1647 0.1727 0.1731 0.2771 0.2771 0.2053 0.2053 0.2633 0.2633 0.2315 0.2384 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.68337215 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403050.88735078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96074856 PAW double counting = 61532.58013956 -59910.94717468 entropy T*S EENTRO = 0.00213731 eigenvalues EBANDS = -2455.33971759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.61945846 eV energy without entropy = -414.62159577 energy(sigma->0) = -414.62017089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13784 total energy-change (2. order) :-0.1503333E+00 (-0.1160598E-02) number of electron 674.0000009 magnetization -1.1234568 augmentation part 200.2827633 magnetization -1.1848346 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.290994 electrons x Angstroem Tr[quadrupol] -14429.041359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002477 eV added-field ion interaction -14.603256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60930E+00 rms(broyden)= 0.60930E+00 rms(prec ) = 0.61090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9043 10.3236 3.1791 1.4890 1.4890 1.5857 1.5857 1.7205 1.7205 1.0946 0.9095 0.9095 0.9644 0.7765 0.7043 0.7043 0.6012 0.6012 0.5558 0.4303 0.4303 0.4530 0.4530 0.1400 0.1400 0.0934 0.3897 0.1644 0.1725 0.1725 0.1826 0.3354 0.3164 0.3164 0.2765 0.2765 0.1999 0.2304 0.2380 0.2380 0.2563 0.2563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.04655968 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403054.47137002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89391500 PAW double counting = 61538.24487361 -59916.63407927 entropy T*S EENTRO = 0.00165768 eigenvalues EBANDS = -2451.17973549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76979179 eV energy without entropy = -414.77144947 energy(sigma->0) = -414.77034435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13243 total energy-change (2. order) : 0.8462285E-01 (-0.5184459E-03) number of electron 674.0000009 magnetization -0.9988401 augmentation part 200.2651148 magnetization -0.9024214 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.282188 electrons x Angstroem Tr[quadrupol] -14428.894060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002330 eV added-field ion interaction -14.161347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60227E+00 rms(broyden)= 0.60225E+00 rms(prec ) = 0.60331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8923 10.2278 3.1576 2.4270 1.7381 1.7381 1.3775 1.3775 0.8301 1.1495 1.0466 0.9324 0.9324 0.5782 0.5782 0.7396 0.7396 0.7082 0.5522 0.4469 0.4469 0.4602 0.4602 0.0779 0.0779 0.3894 0.2857 0.2857 0.3499 0.3499 0.3204 0.3162 0.1643 0.1729 0.1729 0.1727 0.2004 0.2704 0.2704 0.2301 0.2372 0.2372 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.48861554 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403048.30046571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89129652 PAW double counting = 61533.55870096 -59911.96445341 entropy T*S EENTRO = -0.00037718 eigenvalues EBANDS = -2457.68687268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.68516893 eV energy without entropy = -414.68479176 energy(sigma->0) = -414.68504321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12267 total energy-change (2. order) :-0.1240760E+00 (-0.5813532E-03) number of electron 674.0000009 magnetization -0.8658861 augmentation part 200.1427724 magnetization -0.5144366 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.295366 electrons x Angstroem Tr[quadrupol] -14428.984727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002552 eV added-field ion interaction -14.822659 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47548E+00 rms(broyden)= 0.47514E+00 rms(prec ) = 0.47852E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8822 10.1968 2.8428 3.1731 1.7490 1.7490 1.2682 1.2682 0.4827 1.2068 1.0830 0.9088 0.9088 0.4336 0.4336 0.7457 0.7457 0.5160 0.5160 0.7002 0.4457 0.4457 0.5528 0.4986 0.4986 0.0770 0.4093 0.1908 0.1908 0.1640 0.1710 0.1710 0.1780 0.3364 0.3190 0.3190 0.3114 0.2812 0.2812 0.2077 0.2327 0.2327 0.2385 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.82708143 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403051.17152553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79412254 PAW double counting = 61531.80448429 -59910.21149577 entropy T*S EENTRO = -0.00358422 eigenvalues EBANDS = -2454.17671467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80924492 eV energy without entropy = -414.80566070 energy(sigma->0) = -414.80805018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13449 total energy-change (2. order) :-0.2161467E+00 (-0.9138714E-03) number of electron 674.0000009 magnetization -0.8496600 augmentation part 200.1621881 magnetization -0.5698203 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.305651 electrons x Angstroem Tr[quadrupol] -14429.087257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002733 eV added-field ion interaction -15.338827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47121E+00 rms(broyden)= 0.47121E+00 rms(prec ) = 0.47331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8748 10.1579 3.2114 2.4142 1.7966 1.7966 1.1943 1.1943 0.7263 1.2480 0.8260 0.8260 1.1108 0.8989 0.8989 0.7458 0.7458 0.6813 0.4760 0.4760 0.5519 0.5163 0.5163 0.4078 0.4078 0.0896 0.0896 0.4029 0.1322 0.3508 0.3238 0.3056 0.3056 0.3102 0.2784 0.1663 0.1663 0.1748 0.2009 0.2009 0.2480 0.2199 0.2378 0.2313 0.2313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.31073225 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403054.13280388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64192470 PAW double counting = 61530.75469923 -59909.16188290 entropy T*S EENTRO = -0.00359453 eigenvalues EBANDS = -2450.76285350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02539162 eV energy without entropy = -415.02179709 energy(sigma->0) = -415.02419344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10234 total energy-change (2. order) :-0.2211847E-01 (-0.3231974E-04) number of electron 674.0000009 magnetization -0.5784500 augmentation part 200.1692716 magnetization -0.3175838 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.307132 electrons x Angstroem Tr[quadrupol] -14429.106368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002760 eV added-field ion interaction -15.413146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47339E+00 rms(broyden)= 0.47339E+00 rms(prec ) = 0.47512E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8450 8.0505 2.8159 1.6137 1.6137 1.6343 1.6343 1.4015 1.4015 0.7139 1.0644 1.0644 0.8407 0.8407 0.5998 0.5998 0.6644 0.5558 0.5558 0.4703 0.4703 0.4412 0.3782 0.3782 0.0968 0.0968 0.3794 0.2988 0.2988 0.1642 0.1658 0.1749 0.1749 0.3224 0.2949 0.2949 0.2793 0.2468 0.2314 0.2379 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.23638702 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403054.57847504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62912980 PAW double counting = 61530.54078588 -59908.94800392 entropy T*S EENTRO = -0.00355759 eigenvalues EBANDS = -2450.25216326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.04751009 eV energy without entropy = -415.04395250 energy(sigma->0) = -415.04632423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16155 total energy-change (2. order) : 0.1881346E+00 (-0.3291849E-02) number of electron 674.0000009 magnetization -0.7812381 augmentation part 200.1639275 magnetization -0.5922409 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.281645 electrons x Angstroem Tr[quadrupol] -14428.712496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002321 eV added-field ion interaction -14.134093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51402E+00 rms(broyden)= 0.51402E+00 rms(prec ) = 0.51550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8611 8.7242 2.8158 1.7526 1.7526 1.7400 1.7400 1.3382 1.3382 0.8140 1.0554 1.0554 0.8422 0.8422 0.6228 0.6228 0.7042 0.5700 0.5700 0.4709 0.4709 0.0893 0.4171 0.4171 0.3841 0.3841 0.1488 0.1488 0.2592 0.2592 0.1650 0.1740 0.1740 0.3275 0.2683 0.2683 0.2959 0.2817 0.2817 0.2461 0.2352 0.2365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.51587934 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403048.13922490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73552680 PAW double counting = 61535.47807102 -59913.88507052 entropy T*S EENTRO = -0.00366562 eigenvalues EBANDS = -2457.88927867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.85937554 eV energy without entropy = -414.85570991 energy(sigma->0) = -414.85815366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15006 total energy-change (2. order) : 0.3452883E-01 (-0.3679371E-03) number of electron 674.0000009 magnetization -1.0602705 augmentation part 200.0686098 magnetization -0.6158225 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.276862 electrons x Angstroem Tr[quadrupol] -14428.566583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002243 eV added-field ion interaction -13.894073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45998E+00 rms(broyden)= 0.45975E+00 rms(prec ) = 0.47072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9107 9.8909 2.7999 2.0084 2.0084 1.9833 1.9833 1.3629 1.3629 0.8178 1.1752 1.0754 0.9115 0.8515 0.8515 0.6336 0.6336 0.6020 0.6020 0.4592 0.4592 0.4671 0.4671 0.3672 0.3672 0.3727 0.1186 0.1379 0.1379 0.2378 0.2378 0.1632 0.1715 0.1715 0.2054 0.3084 0.2946 0.2946 0.2795 0.2623 0.2397 0.2397 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.75597742 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403044.28178731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72367764 PAW double counting = 61531.70839176 -59910.13107306 entropy T*S EENTRO = -0.00190257 eigenvalues EBANDS = -2461.92651760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.82484670 eV energy without entropy = -414.82294413 energy(sigma->0) = -414.82421251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17529 total energy-change (2. order) : 0.9504354E+00 (-0.1448054E+00) number of electron 674.0000009 magnetization -1.0600932 augmentation part 200.2172134 magnetization -0.9405259 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.209926 electrons x Angstroem Tr[quadrupol] -14427.575024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001289 eV added-field ion interaction -10.534967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68909E+00 rms(broyden)= 0.68890E+00 rms(prec ) = 0.68941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9039 9.8877 1.7210 2.4330 2.1372 2.1372 1.5989 1.5989 1.5072 1.5072 1.1544 1.0718 0.9448 0.7585 0.7585 0.7696 0.7696 0.6091 0.6091 0.4840 0.4840 0.0343 0.0343 0.4458 0.4458 0.3795 0.3795 0.3740 0.3241 0.3241 0.1540 0.1664 0.1664 0.1762 0.1956 0.1956 0.3114 0.3114 0.2776 0.2776 0.2255 0.2368 0.2416 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.11603610 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403022.77290255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93810277 PAW double counting = 61534.69149615 -59913.14408128 entropy T*S EENTRO = -0.00293242 eigenvalues EBANDS = -2486.02851709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.87441131 eV energy without entropy = -413.87147889 energy(sigma->0) = -413.87343383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15791 total energy-change (2. order) : 0.4720970E+00 (-0.1299339E-01) number of electron 674.0000009 magnetization -1.0525719 augmentation part 200.2279331 magnetization -0.9659551 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.203817 electrons x Angstroem Tr[quadrupol] -14427.495526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001215 eV added-field ion interaction -10.228380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72193E+00 rms(broyden)= 0.72191E+00 rms(prec ) = 0.72244E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8807 9.9270 2.3571 2.1398 2.1398 1.4848 1.6747 1.6747 1.3926 1.3926 1.2189 1.0738 0.8106 0.8106 0.9651 0.7753 0.7753 0.0572 0.5994 0.5994 0.4821 0.4821 0.0469 0.0469 0.4331 0.4331 0.3877 0.3877 0.3590 0.3264 0.3264 0.1514 0.1661 0.1661 0.1796 0.1769 0.3102 0.3102 0.2052 0.2768 0.2768 0.2254 0.2367 0.2408 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.42269675 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403021.03570418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16937422 PAW double counting = 61534.46302460 -59912.92042001 entropy T*S EENTRO = -0.00268785 eigenvalues EBANDS = -2487.82698482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.40231429 eV energy without entropy = -413.39962644 energy(sigma->0) = -413.40141834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12990 total energy-change (2. order) :-0.2221638E+00 (-0.5886073E-02) number of electron 674.0000009 magnetization -0.9120644 augmentation part 200.2252563 magnetization -0.8283222 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.210582 electrons x Angstroem Tr[quadrupol] -14427.577645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001297 eV added-field ion interaction -10.567888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70588E+00 rms(broyden)= 0.70588E+00 rms(prec ) = 0.70630E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7742 5.7667 2.0038 2.0038 2.0432 2.0432 1.0351 1.0582 1.0582 1.2528 1.0555 1.0555 0.9831 0.9831 0.9445 0.2035 0.5716 0.5716 0.5575 0.4983 0.4983 0.4545 0.4545 0.0828 0.0828 0.0909 0.3310 0.3310 0.3318 0.1337 0.2901 0.2901 0.1637 0.1670 0.1740 0.1824 0.2715 0.2435 0.2435 0.2239 0.2367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.08310743 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403022.97548329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.11503064 PAW double counting = 61534.27990107 -59912.74049873 entropy T*S EENTRO = -0.00265670 eigenvalues EBANDS = -2485.71226551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.62447808 eV energy without entropy = -413.62182138 energy(sigma->0) = -413.62359251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14144 total energy-change (2. order) : 0.5361214E-01 (-0.1610940E-02) number of electron 674.0000009 magnetization -1.0930774 augmentation part 200.2116205 magnetization -1.0069990 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.214708 electrons x Angstroem Tr[quadrupol] -14427.627448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001349 eV added-field ion interaction -10.774910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69498E+00 rms(broyden)= 0.69498E+00 rms(prec ) = 0.69533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7888 6.7877 2.2028 2.0617 2.0617 1.4508 1.4508 1.0147 1.0147 1.2548 1.1145 1.1145 0.9802 0.9802 0.9324 0.1489 0.4986 0.4986 0.5747 0.5747 0.5536 0.1320 0.1320 0.4564 0.4564 0.0775 0.3308 0.3308 0.3327 0.1233 0.2999 0.2999 0.1638 0.1713 0.1713 0.1823 0.1744 0.2731 0.2407 0.2407 0.2368 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.87603416 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403025.27944118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13856051 PAW double counting = 61536.45569319 -59914.90655528 entropy T*S EENTRO = -0.00295861 eigenvalues EBANDS = -2483.18058575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.57086594 eV energy without entropy = -413.56790733 energy(sigma->0) = -413.56987974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13527 total energy-change (2. order) :-0.8046666E-01 (-0.1281193E-02) number of electron 674.0000009 magnetization -1.2145688 augmentation part 200.2066388 magnetization -1.0789881 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.218715 electrons x Angstroem Tr[quadrupol] -14427.654050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001399 eV added-field ion interaction -10.975991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68242E+00 rms(broyden)= 0.68242E+00 rms(prec ) = 0.68281E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8251 8.3957 3.0278 2.0691 2.0691 1.3282 1.3282 1.3187 0.8720 0.8720 1.1170 1.1170 1.0001 1.0001 0.1795 0.8806 0.1648 0.1648 0.5877 0.5059 0.5059 0.5534 0.5534 0.4633 0.4633 0.0740 0.1025 0.3309 0.3309 0.3325 0.2247 0.2247 0.3013 0.3013 0.1638 0.1788 0.1751 0.1694 0.2709 0.2175 0.2422 0.2386 0.2355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.67490181 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403025.27034818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12098893 PAW double counting = 61535.12363497 -59913.57787227 entropy T*S EENTRO = -0.00322634 eigenvalues EBANDS = -2483.04779854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.65133260 eV energy without entropy = -413.64810625 energy(sigma->0) = -413.65025715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14326 total energy-change (2. order) :-0.1970079E+00 (-0.4711024E-02) number of electron 674.0000009 magnetization -1.2167711 augmentation part 200.2365939 magnetization -1.1296019 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.223353 electrons x Angstroem Tr[quadrupol] -14427.701038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001459 eV added-field ion interaction -11.208784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69995E+00 rms(broyden)= 0.69994E+00 rms(prec ) = 0.70028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8267 8.9413 2.8525 2.1113 2.1113 1.3728 1.3728 1.3381 0.4820 0.7714 0.7714 1.0512 1.0512 1.0082 1.0082 0.8727 0.2816 0.2816 0.6230 0.5105 0.5105 0.5314 0.5314 0.4715 0.4715 0.0865 0.0865 0.1874 0.1874 0.3314 0.3314 0.3326 0.3003 0.3003 0.1595 0.1806 0.1642 0.1748 0.1692 0.2776 0.2251 0.2447 0.2447 0.2350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.44204884 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403025.93160142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05479908 PAW double counting = 61534.61159598 -59913.06684236 entropy T*S EENTRO = -0.00236021 eigenvalues EBANDS = -2482.28436746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.84834053 eV energy without entropy = -413.84598032 energy(sigma->0) = -413.84755379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14097 total energy-change (2. order) :-0.1318104E+00 (-0.1626765E-02) number of electron 674.0000009 magnetization -0.9852973 augmentation part 200.2142481 magnetization -0.8537972 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.228291 electrons x Angstroem Tr[quadrupol] -14427.704725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001525 eV added-field ion interaction -11.456598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67820E+00 rms(broyden)= 0.67820E+00 rms(prec ) = 0.67849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8453 8.8873 2.6822 2.1204 2.1204 1.5258 1.5258 0.9917 0.9917 1.3702 0.7820 0.7820 1.0173 1.0173 1.0197 1.0197 0.9056 0.2881 0.6167 0.5614 0.5614 0.5095 0.5095 0.4798 0.4798 0.0772 0.0772 0.3257 0.3257 0.3381 0.3381 0.1282 0.2987 0.2806 0.2688 0.1792 0.1792 0.1635 0.1689 0.1689 0.1866 0.2443 0.2233 0.2233 0.2341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.19417024 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403026.60601784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98115394 PAW double counting = 61535.34782781 -59913.79422207 entropy T*S EENTRO = -0.00302640 eigenvalues EBANDS = -2481.42842363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98015093 eV energy without entropy = -413.97712453 energy(sigma->0) = -413.97914213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16931 total energy-change (2. order) :-0.3750673E+00 (-0.2222966E-01) number of electron 674.0000009 magnetization -0.8112751 augmentation part 200.0763645 magnetization -0.4176613 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.257600 electrons x Angstroem Tr[quadrupol] -14427.914793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001941 eV added-field ion interaction -12.927425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54134E+00 rms(broyden)= 0.54101E+00 rms(prec ) = 0.54938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7690 5.7989 1.4354 1.4354 2.0361 1.7279 1.7279 1.8654 0.6988 1.2988 0.8940 0.8940 1.0147 1.0147 0.8232 0.8232 0.6089 0.6089 0.0840 0.5537 0.0342 0.4627 0.4627 0.1079 0.1079 0.3778 0.3778 0.3776 0.3290 0.3273 0.3004 0.1631 0.1757 0.1757 0.1700 0.2005 0.2768 0.2623 0.2357 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.72292582 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403034.00407018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89404003 PAW double counting = 61538.46039513 -59916.90355853 entropy T*S EENTRO = -0.00228639 eigenvalues EBANDS = -2472.85105113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35521823 eV energy without entropy = -414.35293185 energy(sigma->0) = -414.35445610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17398 total energy-change (2. order) :-0.6449767E+00 (-0.2653584E-01) number of electron 674.0000009 magnetization -0.9315151 augmentation part 200.2283347 magnetization -0.9386639 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.283054 electrons x Angstroem Tr[quadrupol] -14428.229464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002344 eV added-field ion interaction -13.360266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61177E+00 rms(broyden)= 0.61151E+00 rms(prec ) = 0.61184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7719 6.0595 1.1702 1.7088 1.7088 2.0507 1.8848 1.3569 1.3569 1.3041 1.1123 0.9087 0.9087 0.9140 0.7957 0.7957 0.6063 0.6063 0.0502 0.5735 0.0347 0.4600 0.4600 0.3813 0.3813 0.1048 0.1048 0.3810 0.3270 0.3270 0.3344 0.3238 0.1633 0.1694 0.1757 0.1757 0.1958 0.2728 0.2728 0.2369 0.2424 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.28968288 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403041.08911816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57631017 PAW double counting = 61539.62155088 -59918.05964901 entropy T*S EENTRO = -0.00192190 eigenvalues EBANDS = -2465.66543677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.00019490 eV energy without entropy = -414.99827300 energy(sigma->0) = -414.99955427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16510 total energy-change (2. order) :-0.1497793E+00 (-0.8171957E-02) number of electron 674.0000009 magnetization -0.8710419 augmentation part 200.2790224 magnetization -0.9594645 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.300772 electrons x Angstroem Tr[quadrupol] -14428.377273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002647 eV added-field ion interaction -14.196568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62346E+00 rms(broyden)= 0.62339E+00 rms(prec ) = 0.62472E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7779 6.0674 1.7952 1.7952 1.9250 1.9250 1.6841 1.6841 0.9052 1.3044 1.1292 0.9596 0.9596 0.8808 0.8245 0.8245 0.6172 0.6172 0.4043 0.4043 0.0513 0.5739 0.4876 0.0346 0.4518 0.4213 0.1004 0.1004 0.3494 0.3313 0.3313 0.3343 0.1631 0.1691 0.1762 0.1757 0.2020 0.2771 0.2732 0.2245 0.2441 0.2441 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.45307762 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403043.88515387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54295773 PAW double counting = 61536.73681357 -59915.18464011 entropy T*S EENTRO = 0.00082622 eigenvalues EBANDS = -2462.14224234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14997418 eV energy without entropy = -415.15080040 energy(sigma->0) = -415.15024958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15522 total energy-change (2. order) :-0.1612600E+00 (-0.2248777E-02) number of electron 674.0000009 magnetization -0.7351011 augmentation part 200.2844390 magnetization -0.8376360 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.318889 electrons x Angstroem Tr[quadrupol] -14428.573610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002975 eV added-field ion interaction -15.051717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59731E+00 rms(broyden)= 0.59731E+00 rms(prec ) = 0.59888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7878 6.1832 1.9351 1.9351 1.7073 1.7073 1.9858 1.8428 0.7731 1.3048 1.0766 1.0766 1.1205 0.8775 0.8775 0.8826 0.5689 0.5689 0.5969 0.5969 0.0700 0.5490 0.0348 0.4817 0.4399 0.4399 0.1042 0.1042 0.3854 0.3349 0.3304 0.3304 0.1632 0.1699 0.1807 0.1759 0.1767 0.2968 0.2186 0.2739 0.2346 0.2574 0.2574 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.59760072 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403048.52528466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45301273 PAW double counting = 61535.36667511 -59913.82086421 entropy T*S EENTRO = 0.00138025 eigenvalues EBANDS = -2456.71214113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31123418 eV energy without entropy = -415.31261443 energy(sigma->0) = -415.31169426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15852 total energy-change (2. order) :-0.1859293E+00 (-0.2382577E-02) number of electron 674.0000009 magnetization -0.6965049 augmentation part 200.2826398 magnetization -0.8175194 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.343767 electrons x Angstroem Tr[quadrupol] -14428.870200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003457 eV added-field ion interaction -15.200286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56079E+00 rms(broyden)= 0.56079E+00 rms(prec ) = 0.56254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8027 6.1248 3.4264 1.7038 1.7038 1.9114 1.9114 1.2014 1.2014 1.3150 1.0709 1.0709 1.0752 0.8979 0.8881 0.8881 0.6059 0.6059 0.6064 0.6064 0.5706 0.0435 0.4832 0.0344 0.4249 0.4249 0.3818 0.3818 0.1214 0.1214 0.3341 0.3216 0.2948 0.1631 0.1697 0.1749 0.1772 0.2071 0.2071 0.2735 0.2397 0.2397 0.2186 0.2487 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.44854884 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403054.94176307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34521862 PAW double counting = 61533.35389075 -59911.80993784 entropy T*S EENTRO = 0.00168017 eigenvalues EBANDS = -2450.22318798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.49716349 eV energy without entropy = -415.49884366 energy(sigma->0) = -415.49772355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15567 total energy-change (2. order) :-0.1200606E+00 (-0.2169127E-02) number of electron 674.0000009 magnetization -0.5161000 augmentation part 200.2818510 magnetization -0.6262823 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.367256 electrons x Angstroem Tr[quadrupol] -14429.127507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003946 eV added-field ion interaction -16.238872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52218E+00 rms(broyden)= 0.52218E+00 rms(prec ) = 0.52418E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7451 4.0846 2.7136 1.6242 1.6242 1.9679 1.7335 1.2428 1.2428 1.3809 1.2523 0.2658 0.8892 0.8892 0.8062 0.5302 0.5302 0.6328 0.6328 0.1717 0.1717 0.5434 0.5434 0.0368 0.4485 0.0961 0.3702 0.3702 0.1318 0.1648 0.1738 0.1738 0.1774 0.3073 0.3073 0.3157 0.2238 0.2715 0.2604 0.2564 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.40947498 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403061.12975962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29356412 PAW double counting = 61531.07734892 -59909.53452442 entropy T*S EENTRO = 0.00154310 eigenvalues EBANDS = -2443.06325813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61722405 eV energy without entropy = -415.61876715 energy(sigma->0) = -415.61773842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14042 total energy-change (2. order) :-0.3752955E-01 (-0.4143592E-03) number of electron 674.0000009 magnetization -0.5218991 augmentation part 200.2775104 magnetization -0.6629733 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.380615 electrons x Angstroem Tr[quadrupol] -14429.275242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004238 eV added-field ion interaction -16.829585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50480E+00 rms(broyden)= 0.50480E+00 rms(prec ) = 0.50697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7358 4.1139 2.6571 2.0843 1.6288 1.6288 1.7335 1.2520 1.2520 1.3667 1.2548 0.2714 0.8900 0.8900 0.8130 0.5393 0.5393 0.6317 0.6317 0.1760 0.1760 0.5690 0.5068 0.0368 0.4582 0.1056 0.1056 0.3824 0.3824 0.3156 0.3082 0.3082 0.1647 0.1712 0.1766 0.1810 0.2030 0.2220 0.2716 0.2463 0.2618 0.2596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.81846886 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403065.51502578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28699316 PAW double counting = 61531.42911155 -59909.88239984 entropy T*S EENTRO = 0.00171609 eigenvalues EBANDS = -2438.12200466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65475360 eV energy without entropy = -415.65646969 energy(sigma->0) = -415.65532563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10751 total energy-change (2. order) : 0.2073318E-01 (-0.5893753E-04) number of electron 674.0000009 magnetization -0.4955307 augmentation part 200.2782492 magnetization -0.6391905 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.376534 electrons x Angstroem Tr[quadrupol] -14429.215171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004148 eV added-field ion interaction -16.649145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51131E+00 rms(broyden)= 0.51131E+00 rms(prec ) = 0.51330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7500 4.6361 2.7251 2.1094 1.7420 1.7420 1.7551 1.4276 1.2022 1.2022 1.2523 0.9305 0.9305 0.8185 0.2495 0.5781 0.5781 0.2008 0.2008 0.6150 0.6150 0.5685 0.5088 0.5088 0.4247 0.0389 0.0940 0.0940 0.3859 0.3242 0.3232 0.3042 0.3042 0.2714 0.2582 0.2526 0.2466 0.2205 0.1645 0.1662 0.1720 0.1776 0.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.99899944 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403064.19482798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29663154 PAW double counting = 61532.27101784 -59910.72439668 entropy T*S EENTRO = 0.00189013 eigenvalues EBANDS = -2439.61172173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63402043 eV energy without entropy = -415.63591055 energy(sigma->0) = -415.63465047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10053 total energy-change (2. order) :-0.2479368E-01 (-0.8196274E-04) number of electron 674.0000009 magnetization -0.5161892 augmentation part 200.2763380 magnetization -0.6582796 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.383175 electrons x Angstroem Tr[quadrupol] -14429.279471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004295 eV added-field ion interaction -16.942757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49948E+00 rms(broyden)= 0.49948E+00 rms(prec ) = 0.50141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7698 4.3736 2.5791 2.5791 2.0006 2.0006 1.7531 0.6068 1.2023 1.2023 1.3023 1.2363 0.9462 0.9462 0.8296 0.8296 0.7330 0.6609 0.5797 0.4529 0.4529 0.0061 0.5340 0.4676 0.4676 0.0365 0.4174 0.3757 0.1091 0.3003 0.3003 0.3085 0.3085 0.2622 0.2575 0.2435 0.2435 0.1437 0.1561 0.1979 0.1644 0.1847 0.1762 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.70524032 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403065.92032568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28268420 PAW double counting = 61532.54724461 -59911.00108374 entropy T*S EENTRO = 0.00184076 eigenvalues EBANDS = -2437.60280159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65881410 eV energy without entropy = -415.66065486 energy(sigma->0) = -415.65942769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7330 total energy-change (2. order) : 0.6766028E-02 (-0.8496668E-05) number of electron 674.0000009 magnetization -0.5236083 augmentation part 200.2776576 magnetization -0.6658432 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.380056 electrons x Angstroem Tr[quadrupol] -14429.240754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004226 eV added-field ion interaction -16.804888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50586E+00 rms(broyden)= 0.50586E+00 rms(prec ) = 0.50783E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7556 3.5870 2.5750 2.5750 1.9971 1.9971 1.7510 0.7892 1.2011 1.2011 1.3011 1.2188 1.0482 1.0482 0.9261 0.9261 0.7325 0.6610 0.4816 0.4816 0.5627 0.5627 0.4968 0.4968 0.0342 0.0470 0.1650 0.1650 0.0971 0.3976 0.3768 0.1645 0.1695 0.1706 0.1795 0.1795 0.3261 0.2205 0.3117 0.2973 0.2973 0.2458 0.2688 0.2578 0.2578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.84317910 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403064.88503561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28590265 PAW double counting = 61532.18038189 -59910.63387442 entropy T*S EENTRO = 0.00181402 eigenvalues EBANDS = -2438.77280272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65204807 eV energy without entropy = -415.65386210 energy(sigma->0) = -415.65265275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7053 total energy-change (2. order) : 0.7855775E-02 (-0.8197114E-05) number of electron 674.0000009 magnetization -0.4510678 augmentation part 200.2779089 magnetization -0.5934575 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.377306 electrons x Angstroem Tr[quadrupol] -14429.210557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004165 eV added-field ion interaction -16.683263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50996E+00 rms(broyden)= 0.50996E+00 rms(prec ) = 0.51193E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7872 4.7877 2.1924 2.1924 2.1565 1.7474 1.7474 1.4964 1.4964 1.0999 1.0999 1.0641 0.8373 0.8373 0.3734 0.3734 0.1180 0.7226 0.5275 0.5275 0.5926 0.5926 0.5700 0.0336 0.4446 0.1202 0.1202 0.3697 0.3573 0.1695 0.1712 0.1763 0.1818 0.3291 0.2212 0.3046 0.2510 0.2555 0.2555 0.2936 0.2815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.96486497 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403064.10677294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29065443 PAW double counting = 61532.14812445 -59910.60167521 entropy T*S EENTRO = 0.00170422 eigenvalues EBANDS = -2439.66947924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64419230 eV energy without entropy = -415.64589652 energy(sigma->0) = -415.64476037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12496 total energy-change (2. order) :-0.3615492E-01 (-0.1976397E-03) number of electron 674.0000009 magnetization -0.4108463 augmentation part 200.2526228 magnetization -0.5049339 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.392571 electrons x Angstroem Tr[quadrupol] -14429.368991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004509 eV added-field ion interaction -17.358260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46255E+00 rms(broyden)= 0.46255E+00 rms(prec ) = 0.46365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7584 4.0408 2.0487 2.0487 2.0027 2.0027 1.6896 1.4780 1.4780 1.1041 1.1041 1.0792 0.4340 0.4340 0.2706 0.8275 0.8275 0.7166 0.5397 0.5397 0.5963 0.5963 0.5640 0.0331 0.4502 0.1103 0.1103 0.3652 0.3586 0.3586 0.1820 0.1693 0.1715 0.1765 0.2204 0.2977 0.2977 0.3062 0.2483 0.2560 0.2701 0.2909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.28952368 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403068.63372003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27120901 PAW double counting = 61533.37526360 -59911.82448220 entropy T*S EENTRO = 0.00008002 eigenvalues EBANDS = -2434.48660832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68034722 eV energy without entropy = -415.68042725 energy(sigma->0) = -415.68037390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15489 total energy-change (2. order) :-0.1052711E+00 (-0.8583397E-03) number of electron 674.0000009 magnetization -0.3426820 augmentation part 200.2070803 magnetization -0.3265238 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.416875 electrons x Angstroem Tr[quadrupol] -14429.662359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005084 eV added-field ion interaction -17.189065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39190E+00 rms(broyden)= 0.39187E+00 rms(prec ) = 0.39287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7699 2.9195 2.9195 2.1364 2.1364 1.9892 1.9892 1.6945 1.3449 1.3449 1.0912 1.0912 1.1012 0.8199 0.8199 0.2084 0.2084 0.7132 0.5653 0.5653 0.5927 0.5927 0.5473 0.0326 0.4996 0.0989 0.0989 0.3631 0.3631 0.3667 0.1677 0.1720 0.1770 0.1826 0.2056 0.2208 0.3112 0.3112 0.3065 0.2903 0.2711 0.2497 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.45814348 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403074.82601781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20252079 PAW double counting = 61531.99499940 -59910.44608616 entropy T*S EENTRO = -0.00242120 eigenvalues EBANDS = -2428.49514384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78561832 eV energy without entropy = -415.78319712 energy(sigma->0) = -415.78481125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15725 total energy-change (2. order) :-0.1537075E+00 (-0.8598073E-03) number of electron 674.0000009 magnetization -0.2924852 augmentation part 200.1410044 magnetization -0.1206390 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.441432 electrons x Angstroem Tr[quadrupol] -14429.908456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005701 eV added-field ion interaction -18.201624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31916E+00 rms(broyden)= 0.31905E+00 rms(prec ) = 0.32421E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8311 4.4455 4.4455 2.1376 2.1376 2.0072 2.0072 1.7709 1.3605 1.3605 1.0914 1.0914 1.0559 0.7859 0.7859 0.6195 0.6195 0.7319 0.1443 0.1443 0.5730 0.5730 0.5224 0.5224 0.0327 0.0541 0.4274 0.1097 0.3416 0.3416 0.3586 0.3675 0.1825 0.1671 0.1671 0.1768 0.1720 0.2209 0.3131 0.3064 0.2892 0.2684 0.2487 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.44496739 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403081.32499907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08870457 PAW double counting = 61531.24908665 -59909.70314430 entropy T*S EENTRO = -0.00407074 eigenvalues EBANDS = -2421.01825732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93932581 eV energy without entropy = -415.93525507 energy(sigma->0) = -415.93796890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13962 total energy-change (2. order) :-0.7939798E-01 (-0.4546477E-03) number of electron 674.0000009 magnetization -0.2431203 augmentation part 200.0938135 magnetization 0.0421262 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.456268 electrons x Angstroem Tr[quadrupol] -14430.114554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006090 eV added-field ion interaction -17.452035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28520E+00 rms(broyden)= 0.28511E+00 rms(prec ) = 0.29783E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8856 5.5364 5.5364 2.1002 2.1002 2.1267 2.1267 1.7109 1.4301 1.4301 1.1264 1.1264 1.0654 0.6888 0.6888 0.1532 0.1532 0.8141 0.7421 0.7421 0.4700 0.4700 0.6122 0.6122 0.5636 0.0341 0.0922 0.0922 0.4081 0.4081 0.3714 0.3581 0.3156 0.3101 0.3089 0.2883 0.2200 0.2651 0.2483 0.2571 0.1820 0.1760 0.1713 0.1670 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.19416758 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403085.09182591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03397128 PAW double counting = 61531.68192676 -59910.13778264 entropy T*S EENTRO = -0.00413137 eigenvalues EBANDS = -2418.02343650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01872380 eV energy without entropy = -416.01459243 energy(sigma->0) = -416.01734668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12499 total energy-change (2. order) :-0.3657529E-01 (-0.2794237E-03) number of electron 674.0000009 magnetization 0.2032102 augmentation part 200.1006594 magnetization 0.4764447 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.463329 electrons x Angstroem Tr[quadrupol] -14430.250541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006280 eV added-field ion interaction -16.339732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26208E+00 rms(broyden)= 0.26208E+00 rms(prec ) = 0.27461E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7377 3.5224 2.4133 2.4133 1.7268 0.8023 0.8023 1.4806 1.2535 1.2535 1.3276 1.0914 0.9653 0.9653 0.8502 0.6228 0.6228 0.5975 0.5975 0.5869 0.0406 0.3628 0.3628 0.1125 0.1125 0.4377 0.4180 0.4180 0.4095 0.1650 0.1687 0.1727 0.1814 0.3219 0.3219 0.3041 0.2357 0.2880 0.2653 0.2653 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.30628010 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403087.18055920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00893811 PAW double counting = 61533.09185096 -59911.54894612 entropy T*S EENTRO = -0.00422432 eigenvalues EBANDS = -2417.05702563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05529909 eV energy without entropy = -416.05107476 energy(sigma->0) = -416.05389098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17781 total energy-change (2. order) :-0.2954035E+00 (-0.3600396E-01) number of electron 674.0000009 magnetization 0.1343879 augmentation part 199.8407138 magnetization -0.8142432 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.605085 electrons x Angstroem Tr[quadrupol] -14430.467231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010711 eV added-field ion interaction -46.613788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57620E+00 rms(broyden)= 0.57343E+00 rms(prec ) = 0.62589E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7849 3.2463 3.2463 3.1272 1.6707 1.6707 1.7423 1.7002 1.2912 1.2912 1.0212 1.0212 1.0539 1.0539 0.7025 0.7025 0.6865 0.6865 0.0782 0.0782 0.0254 0.4710 0.4710 0.0949 0.0949 0.4563 0.4563 0.4191 0.3360 0.3360 0.3522 0.1814 0.1650 0.1686 0.1729 0.2330 0.2955 0.2955 0.2890 0.2761 0.2632 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.02779292 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403124.68758793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88023438 PAW double counting = 61533.35576076 -59911.81693521 entropy T*S EENTRO = 0.01301097 eigenvalues EBANDS = -2349.45136551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35070259 eV energy without entropy = -416.36371356 energy(sigma->0) = -416.35503958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14734 total energy-change (2. order) : 0.1816793E+00 (-0.7714470E-03) number of electron 674.0000009 magnetization 0.1428705 augmentation part 199.8288521 magnetization -0.8159709 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.592648 electrons x Angstroem Tr[quadrupol] -14429.691253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010275 eV added-field ion interaction -58.033436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60341E+00 rms(broyden)= 0.60329E+00 rms(prec ) = 0.65646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7725 3.2710 3.2710 3.1363 1.6559 1.6559 1.7274 1.7274 1.3055 1.3055 1.0236 1.0236 1.0412 1.0412 0.7319 0.7319 0.6439 0.6439 0.1295 0.1295 0.0325 0.4830 0.4830 0.0236 0.4345 0.4345 0.1083 0.4188 0.3750 0.3750 0.3547 0.1360 0.3023 0.3023 0.2841 0.2353 0.2643 0.2643 0.2524 0.1648 0.1776 0.1714 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.60858103 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403120.65021289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94885554 PAW double counting = 61533.60080883 -59912.06100381 entropy T*S EENTRO = 0.01587047 eigenvalues EBANDS = -2341.96030951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16902334 eV energy without entropy = -416.18489380 energy(sigma->0) = -416.17431349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10591 total energy-change (2. order) : 0.2215334E-01 (-0.5461013E-04) number of electron 674.0000009 magnetization 0.1514512 augmentation part 199.8325455 magnetization -0.8218869 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.596598 electrons x Angstroem Tr[quadrupol] -14429.399426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010413 eV added-field ion interaction -65.540327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60451E+00 rms(broyden)= 0.60450E+00 rms(prec ) = 0.65705E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7687 3.1532 3.1532 3.0963 1.8505 1.8505 1.7495 1.7495 1.2797 1.2797 1.0161 1.0161 1.0302 1.0302 0.7262 0.7262 0.6849 0.6849 0.1218 0.1218 0.4650 0.4650 0.3487 0.3487 0.0375 0.0740 0.0740 0.4335 0.4335 0.4029 0.3434 0.3434 0.3532 0.1644 0.1719 0.1682 0.1816 0.2359 0.3042 0.3042 0.2801 0.2862 0.2549 0.2585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.10155232 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403120.95709495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96862455 PAW double counting = 61533.75658798 -59912.21645556 entropy T*S EENTRO = 0.01637324 eigenvalues EBANDS = -2334.14484459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14686999 eV energy without entropy = -416.16324323 energy(sigma->0) = -416.15232774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8272 total energy-change (2. order) : 0.2808884E-02 (-0.1074399E-04) number of electron 674.0000009 magnetization 0.1257397 augmentation part 199.8279166 magnetization -0.8349969 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.599061 electrons x Angstroem Tr[quadrupol] -14429.186025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010499 eV added-field ion interaction -69.385701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60128E+00 rms(broyden)= 0.60128E+00 rms(prec ) = 0.65579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7722 3.3077 3.3077 3.0873 1.9355 1.9355 1.7639 1.7639 1.2659 1.2659 0.9905 0.9905 1.0266 1.0266 0.7168 0.7168 0.3981 0.3981 0.6993 0.6993 0.1739 0.1739 0.0115 0.4818 0.4818 0.0497 0.0888 0.4373 0.4373 0.4102 0.3668 0.3668 0.3440 0.1644 0.1679 0.1800 0.1727 0.2117 0.3133 0.3041 0.2757 0.2757 0.2831 0.2548 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.25609290 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403120.98563783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97341071 PAW double counting = 61533.47773827 -59911.93912556 entropy T*S EENTRO = 0.01580340 eigenvalues EBANDS = -2330.27073001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14406111 eV energy without entropy = -416.15986451 energy(sigma->0) = -416.14932891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8157 total energy-change (2. order) : 0.3412887E-01 (-0.2823947E-04) number of electron 674.0000009 magnetization 0.0076889 augmentation part 199.8414704 magnetization -0.9233257 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 -0.594291 electrons x Angstroem Tr[quadrupol] -14429.040030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010333 eV added-field ion interaction -70.606377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59107E+00 rms(broyden)= 0.59107E+00 rms(prec ) = 0.64287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7811 3.4547 3.4547 2.5293 2.1598 1.7106 1.7106 1.6348 1.1486 1.1486 0.5931 0.5931 1.0653 0.7873 0.7873 0.8527 0.7012 0.7012 0.6683 0.1913 0.1913 0.0075 0.5144 0.0481 0.0870 0.4148 0.4148 0.4103 0.3510 0.3353 0.3151 0.2911 0.2911 0.2293 0.2293 0.2622 0.2569 0.1937 0.1734 0.1673 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1283.03558338 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403119.72331706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97892798 PAW double counting = 61533.87484986 -59912.33556154 entropy T*S EENTRO = 0.01384901 eigenvalues EBANDS = -2330.28265089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10993224 eV energy without entropy = -416.12378125 energy(sigma->0) = -416.11454858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15116 total energy-change (2. order) : 0.8643858E-01 (-0.9879912E-03) number of electron 674.0000009 magnetization -0.3609802 augmentation part 200.1532831 magnetization -0.1986386 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 -0.572041 electrons x Angstroem Tr[quadrupol] -14428.905732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009573 eV added-field ion interaction -67.962903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21855E+00 rms(broyden)= 0.21207E+00 rms(prec ) = 0.22059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7678 3.2121 3.2121 2.9565 2.2061 1.6589 1.4832 1.4832 1.4132 1.4132 0.5388 0.5388 0.9872 0.7711 0.7711 0.8781 0.6993 0.6993 0.6660 0.2631 0.2631 0.0100 0.5368 0.0467 0.0815 0.4227 0.4036 0.4036 0.3550 0.3250 0.3115 0.2917 0.2917 0.2798 0.2510 0.2510 0.2346 0.1919 0.1800 0.1619 0.1677 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.67981590 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403114.07173900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02255872 PAW double counting = 61534.80468071 -59913.26709854 entropy T*S EENTRO = -0.00340965 eigenvalues EBANDS = -2338.51668881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02349366 eV energy without entropy = -416.02008401 energy(sigma->0) = -416.02235711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17413 total energy-change (2. order) :-0.1223400E+00 (-0.1095359E-01) number of electron 674.0000009 magnetization -0.7022253 augmentation part 199.8544545 magnetization 0.1862519 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.507149 electrons x Angstroem Tr[quadrupol] -14429.467317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007525 eV added-field ion interaction -40.582306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43015E+00 rms(broyden)= 0.42809E+00 rms(prec ) = 0.48936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7838 3.6679 3.6679 2.5896 2.5896 1.5556 1.5556 1.6979 1.3166 1.3166 0.6219 0.6219 0.9935 0.6539 0.6539 0.7204 0.7204 0.7691 0.7691 0.6110 0.6110 0.1226 0.1226 0.0162 0.0413 0.0790 0.4318 0.4318 0.3929 0.1669 0.1669 0.1749 0.1915 0.2108 0.2108 0.3667 0.3114 0.3114 0.3282 0.3205 0.2558 0.2875 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.06246187 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403097.77528476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96954858 PAW double counting = 61537.61495752 -59916.08184577 entropy T*S EENTRO = 0.01063143 eigenvalues EBANDS = -2382.27468951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14583364 eV energy without entropy = -416.15646506 energy(sigma->0) = -416.14937744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17399 total energy-change (2. order) : 0.2056010E+00 (-0.8296982E-02) number of electron 674.0000009 magnetization -0.8360670 augmentation part 200.0517256 magnetization -0.3666067 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.423702 electrons x Angstroem Tr[quadrupol] -14428.335841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005252 eV added-field ion interaction -42.753996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26152E+00 rms(broyden)= 0.26110E+00 rms(prec ) = 0.28348E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7832 3.7052 3.7052 2.6175 2.6175 1.7100 1.5870 1.5870 1.3066 1.3066 1.0779 0.5803 0.5803 0.8548 0.7743 0.7743 0.5912 0.5912 0.6524 0.6524 0.6463 0.1734 0.1734 0.0121 0.0501 0.4522 0.4522 0.0788 0.3947 0.3947 0.3858 0.2479 0.2479 0.3350 0.3144 0.3144 0.2892 0.2570 0.2664 0.2211 0.1907 0.1741 0.1666 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.89304436 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403076.69663902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08930958 PAW double counting = 61541.52870130 -59919.99301278 entropy T*S EENTRO = -0.00308363 eigenvalues EBANDS = -2401.08693947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94023264 eV energy without entropy = -415.93714901 energy(sigma->0) = -415.93920477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14965 total energy-change (2. order) : 0.1034129E-02 (-0.4664748E-03) number of electron 674.0000009 magnetization -0.9752528 augmentation part 200.1880309 magnetization -0.8070613 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.399128 electrons x Angstroem Tr[quadrupol] -14428.766439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004660 eV added-field ion interaction -28.365825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33330E+00 rms(broyden)= 0.33271E+00 rms(prec ) = 0.33411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7604 3.7008 2.6874 2.6874 2.4125 1.5676 1.5676 1.6062 1.4089 1.4089 0.7657 0.7657 1.0260 1.0260 0.4205 0.4205 0.7641 0.7641 0.6839 0.6839 0.6453 0.2435 0.2435 0.5619 0.5619 0.0118 0.0518 0.0794 0.4064 0.4064 0.4081 0.3349 0.3209 0.3209 0.2503 0.2503 0.2890 0.2622 0.2622 0.2584 0.2214 0.1885 0.1665 0.1728 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.28180677 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403070.06492221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06767508 PAW double counting = 61542.68638458 -59921.14946320 entropy T*S EENTRO = -0.00325482 eigenvalues EBANDS = -2422.08581172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93919851 eV energy without entropy = -415.93594369 energy(sigma->0) = -415.93811357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14789 total energy-change (2. order) : 0.3925594E-01 (-0.6677548E-03) number of electron 674.0000009 magnetization -1.2088604 augmentation part 200.0581408 magnetization -0.7262119 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.394415 electrons x Angstroem Tr[quadrupol] -14428.907975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004551 eV added-field ion interaction -22.146936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29499E+00 rms(broyden)= 0.29470E+00 rms(prec ) = 0.31422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7473 4.0705 3.1723 3.1723 1.4003 1.4003 1.3713 1.3713 0.7842 0.7842 1.0284 1.0284 0.9108 0.8273 0.8273 0.4782 0.4782 0.6464 0.6464 0.2216 0.2216 0.5268 0.0118 0.4639 0.4290 0.0489 0.0681 0.3579 0.3285 0.3285 0.3029 0.2957 0.2747 0.2567 0.2567 0.2238 0.1923 0.1740 0.1740 0.1679 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.50080554 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403066.67767488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08315868 PAW double counting = 61541.86148093 -59920.32357296 entropy T*S EENTRO = -0.00323089 eigenvalues EBANDS = -2431.66929601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89994257 eV energy without entropy = -415.89671169 energy(sigma->0) = -415.89886561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16936 total energy-change (2. order) : 0.1765869E+00 (-0.4880676E-02) number of electron 674.0000009 magnetization -1.3505091 augmentation part 200.0194398 magnetization -0.7562026 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.349236 electrons x Angstroem Tr[quadrupol] -14428.518680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003568 eV added-field ion interaction -17.526096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34397E+00 rms(broyden)= 0.34385E+00 rms(prec ) = 0.36931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7695 4.0831 3.6365 3.6365 1.4758 1.4758 1.3650 1.3650 0.9155 0.9155 1.0252 1.0252 0.5236 0.5236 0.8985 0.7771 0.7771 0.6723 0.6723 0.1575 0.1575 0.5377 0.0133 0.4514 0.4514 0.0487 0.0655 0.3827 0.3493 0.3493 0.3247 0.3016 0.2936 0.2714 0.2714 0.2440 0.1678 0.1678 0.1797 0.1869 0.1919 0.2225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.12262810 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403054.40451030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16525181 PAW double counting = 61543.45668822 -59921.90803544 entropy T*S EENTRO = -0.00122921 eigenvalues EBANDS = -2448.48253588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72335569 eV energy without entropy = -415.72212648 energy(sigma->0) = -415.72294596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15178 total energy-change (2. order) : 0.7362203E-01 (-0.1003949E-02) number of electron 674.0000009 magnetization -1.6566035 augmentation part 200.0460804 magnetization -1.1122928 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.325245 electrons x Angstroem Tr[quadrupol] -14427.660384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003095 eV added-field ion interaction -27.967071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38541E+00 rms(broyden)= 0.38541E+00 rms(prec ) = 0.40307E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7414 4.7805 2.6978 2.6978 1.4784 1.4784 1.3444 1.3444 0.9629 0.9629 1.0783 1.0783 0.9005 0.8527 0.8527 0.3884 0.3884 0.3001 0.3001 0.5965 0.5965 0.5749 0.5749 0.0145 0.5112 0.0516 0.0643 0.4147 0.3731 0.3731 0.2541 0.2541 0.3268 0.3173 0.3020 0.2840 0.2504 0.2247 0.1669 0.1687 0.1843 0.1843 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.68212635 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403047.10198224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17609209 PAW double counting = 61542.97738614 -59921.42618449 entropy T*S EENTRO = -0.00218212 eigenvalues EBANDS = -2445.28337641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64973366 eV energy without entropy = -415.64755154 energy(sigma->0) = -415.64900629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17225 total energy-change (2. order) : 0.3510597E+00 (-0.8793831E-02) number of electron 674.0000009 magnetization -1.7676000 augmentation part 200.0768048 magnetization -1.2621577 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.269172 electrons x Angstroem Tr[quadrupol] -14426.843627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002120 eV added-field ion interaction -27.964129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48997E+00 rms(broyden)= 0.48996E+00 rms(prec ) = 0.50049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7552 5.3635 3.1513 1.5692 1.5692 1.4890 1.4890 1.4031 1.4031 0.7125 0.7125 1.0758 1.0758 0.8096 0.8096 0.8702 0.8702 0.8708 0.6228 0.6228 0.0923 0.0141 0.4990 0.4225 0.4225 0.2025 0.2025 0.0509 0.0745 0.4198 0.3509 0.3509 0.1660 0.1710 0.1919 0.1919 0.1831 0.3313 0.3189 0.2933 0.2933 0.2251 0.2567 0.2567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.68604407 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403030.78533212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31254116 PAW double counting = 61542.91151584 -59921.35022208 entropy T*S EENTRO = -0.00280618 eigenvalues EBANDS = -2461.39880171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.29867400 eV energy without entropy = -415.29586782 energy(sigma->0) = -415.29773861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15469 total energy-change (2. order) : 0.1927773E+00 (-0.3184782E-02) number of electron 674.0000009 magnetization -1.7806585 augmentation part 200.0630427 magnetization -1.2320521 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.249063 electrons x Angstroem Tr[quadrupol] -14427.065641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001815 eV added-field ion interaction -18.443915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51954E+00 rms(broyden)= 0.51954E+00 rms(prec ) = 0.53145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7992 5.0696 4.1652 2.6091 2.6091 1.3403 1.3403 1.4127 1.1043 1.1043 0.6747 0.6747 0.9775 0.9775 1.0565 0.8588 0.8588 0.8601 0.6108 0.6108 0.0308 0.5213 0.5213 0.0014 0.1495 0.1495 0.0522 0.4512 0.4053 0.1086 0.3593 0.3593 0.3355 0.3175 0.2666 0.2666 0.2845 0.2845 0.2500 0.2253 0.1962 0.1962 0.1657 0.1819 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.20656236 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403025.50247685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38671262 PAW double counting = 61542.78684159 -59921.22179171 entropy T*S EENTRO = -0.00214332 eigenvalues EBANDS = -2476.08798843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10589672 eV energy without entropy = -415.10375341 energy(sigma->0) = -415.10518228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10409 total energy-change (2. order) : 0.2490045E-01 (-0.2704022E-03) number of electron 674.0000009 magnetization -1.8408438 augmentation part 200.0280328 magnetization -1.2104325 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.248801 electrons x Angstroem Tr[quadrupol] -14426.739759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001811 eV added-field ion interaction -24.363167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50845E+00 rms(broyden)= 0.50843E+00 rms(prec ) = 0.52604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7399 4.2390 3.1621 2.3545 2.3545 1.3757 1.3757 1.2484 1.2484 1.0822 0.6611 0.6611 0.7862 0.7862 0.7073 0.7073 0.7426 0.5465 0.5465 0.0396 0.0295 0.0295 0.2090 0.2090 0.4924 0.0646 0.4347 0.1460 0.1657 0.1701 0.1814 0.2037 0.2037 0.3362 0.3362 0.3317 0.3049 0.3049 0.2532 0.2846 0.2793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.28731484 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403025.16414979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39115409 PAW double counting = 61542.87119885 -59921.30602337 entropy T*S EENTRO = -0.00036822 eigenvalues EBANDS = -2470.48850969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.08099628 eV energy without entropy = -415.08062806 energy(sigma->0) = -415.08087354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13918 total energy-change (2. order) : 0.1269983E+00 (-0.1202977E-02) number of electron 674.0000009 magnetization -1.8296524 augmentation part 200.0934974 magnetization -1.3476687 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.235385 electrons x Angstroem Tr[quadrupol] -14426.514292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001621 eV added-field ion interaction -25.858656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57187E+00 rms(broyden)= 0.57183E+00 rms(prec ) = 0.57944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7459 4.2397 2.8565 2.8592 2.8592 1.3259 1.3259 1.1908 1.1908 1.0783 0.7087 0.7087 0.8343 0.8343 0.8191 0.6525 0.6525 0.6030 0.6030 0.4994 0.2312 0.2312 0.0415 0.0052 0.0243 0.0243 0.4447 0.3411 0.3411 0.3316 0.3169 0.3169 0.2895 0.2717 0.1434 0.2523 0.2298 0.1888 0.1888 0.1656 0.1694 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.79201606 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403021.32029523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43918713 PAW double counting = 61542.59024769 -59921.02238320 entropy T*S EENTRO = -0.00316412 eigenvalues EBANDS = -2472.75799328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95399794 eV energy without entropy = -414.95083383 energy(sigma->0) = -414.95294324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9247 total energy-change (2. order) : 0.1132602E-01 (-0.4997679E-04) number of electron 674.0000009 magnetization -1.7547200 augmentation part 200.0881345 magnetization -1.2608751 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.236880 electrons x Angstroem Tr[quadrupol] -14426.879816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001642 eV added-field ion interaction -18.955275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56371E+00 rms(broyden)= 0.56371E+00 rms(prec ) = 0.57193E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7752 4.2427 3.4845 3.4845 3.2933 1.3099 1.3099 0.8738 0.8738 1.0725 0.9734 0.9734 1.0040 0.7717 0.7717 0.7247 0.5963 0.5963 0.5802 0.2573 0.2573 0.0463 0.0262 0.0262 0.4688 0.4688 0.0483 0.3471 0.3471 0.3333 0.3333 0.1432 0.2526 0.2526 0.1661 0.1692 0.1995 0.1995 0.1837 0.2511 0.2705 0.2920 0.2841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.69537622 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403022.01597750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45399957 PAW double counting = 61542.61696690 -59921.05005831 entropy T*S EENTRO = -0.00301889 eigenvalues EBANDS = -2478.96834693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94267192 eV energy without entropy = -414.93965302 energy(sigma->0) = -414.94166562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13702 total energy-change (2. order) :-0.1566100E+00 (-0.1828943E-02) number of electron 674.0000009 magnetization -1.7432966 augmentation part 200.0481052 magnetization -1.1648629 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.254949 electrons x Angstroem Tr[quadrupol] -14427.273944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001902 eV added-field ion interaction -15.837059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51356E+00 rms(broyden)= 0.51354E+00 rms(prec ) = 0.52797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7696 4.2712 3.4763 3.4190 3.4190 1.4317 1.4317 0.8851 0.8851 1.0154 1.0154 0.9782 0.9782 0.7114 0.7114 0.7212 0.2953 0.2953 0.5914 0.5914 0.0497 0.5762 0.0206 0.0389 0.0389 0.4739 0.4282 0.4282 0.2201 0.2201 0.3150 0.3150 0.3372 0.3372 0.2986 0.2862 0.2687 0.2441 0.2154 0.1627 0.1627 0.1672 0.1776 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.81333159 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403026.43082481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39669561 PAW double counting = 61542.46074579 -59920.89594133 entropy T*S EENTRO = -0.00159033 eigenvalues EBANDS = -2477.77008545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.09928192 eV energy without entropy = -415.09769159 energy(sigma->0) = -415.09875181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9957 total energy-change (2. order) :-0.4164283E-01 (-0.1014728E-03) number of electron 674.0000009 magnetization -1.7552053 augmentation part 200.0358509 magnetization -1.1495815 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.256233 electrons x Angstroem Tr[quadrupol] -14426.891446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001921 eV added-field ion interaction -23.561937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50379E+00 rms(broyden)= 0.50378E+00 rms(prec ) = 0.52028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7748 3.4239 4.1646 3.7147 3.7147 1.4804 1.4804 0.8862 0.8862 1.0141 1.0141 0.9514 0.9514 0.7463 0.7463 0.7270 0.5948 0.5948 0.2960 0.2960 0.0427 0.0333 0.0333 0.5752 0.5199 0.0507 0.3388 0.3388 0.3990 0.3990 0.2690 0.2690 0.1466 0.1670 0.1670 0.1781 0.1996 0.1996 0.3381 0.3381 0.3174 0.2457 0.2927 0.2810 0.2689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.08843500 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403027.04613780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37460882 PAW double counting = 61542.22081324 -59920.65607929 entropy T*S EENTRO = -0.00097046 eigenvalues EBANDS = -2469.44998126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14092475 eV energy without entropy = -415.13995429 energy(sigma->0) = -415.14060126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8103 total energy-change (2. order) : 0.1122618E-01 (-0.3797722E-04) number of electron 674.0000009 magnetization -1.3313829 augmentation part 200.0372665 magnetization -0.7279641 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.255719 electrons x Angstroem Tr[quadrupol] -14426.664870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001913 eV added-field ion interaction -27.329510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50872E+00 rms(broyden)= 0.50872E+00 rms(prec ) = 0.52505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7374 6.2275 3.7211 1.6730 1.6730 0.8797 0.8797 1.1615 0.9126 0.9126 0.9343 0.8252 0.8252 0.7543 0.6831 0.6831 0.5647 0.5647 0.5586 0.4588 0.0049 0.0486 0.0486 0.2004 0.2004 0.3290 0.3290 0.3457 0.3252 0.3252 0.2913 0.2913 0.2715 0.2479 0.2479 0.2163 0.1979 0.1869 0.1585 0.1690 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.32086932 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403026.32347509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37674974 PAW double counting = 61541.90749609 -59920.34230767 entropy T*S EENTRO = -0.00103017 eigenvalues EBANDS = -2466.39638779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12969857 eV energy without entropy = -415.12866839 energy(sigma->0) = -415.12935518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17480 total energy-change (2. order) :-0.3471534E+00 (-0.8495368E-02) number of electron 674.0000009 magnetization -1.3635062 augmentation part 199.8793293 magnetization -0.4306487 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.341158 electrons x Angstroem Tr[quadrupol] -14427.586519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003405 eV added-field ion interaction -27.299652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39593E+00 rms(broyden)= 0.39555E+00 rms(prec ) = 0.46275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7416 6.8083 3.9227 1.6787 1.6787 0.7969 0.7969 1.1940 0.8950 0.8950 0.8376 0.8376 0.9028 0.7592 0.6915 0.6915 0.5682 0.5682 0.5585 0.2827 0.2827 0.0046 0.0354 0.4609 0.0908 0.0908 0.3425 0.3425 0.3500 0.3273 0.2701 0.2701 0.1832 0.1832 0.1663 0.1663 0.1833 0.2095 0.2956 0.2822 0.2441 0.2602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.34923560 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403047.28989698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28826558 PAW double counting = 61540.74770838 -59919.19799748 entropy T*S EENTRO = 0.01051855 eigenvalues EBANDS = -2445.71307260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47685195 eV energy without entropy = -415.48737050 energy(sigma->0) = -415.48035813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 107) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14127 total energy-change (2. order) : 0.6512721E-01 (-0.5758880E-03) number of electron 674.0000009 magnetization -1.2660983 augmentation part 199.8795720 magnetization -0.3361489 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.329764 electrons x Angstroem Tr[quadrupol] -14427.209819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003181 eV added-field ion interaction -33.275165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39827E+00 rms(broyden)= 0.39826E+00 rms(prec ) = 0.46081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7348 6.8693 3.6197 1.5993 1.5993 0.7814 0.7814 1.3818 0.9212 0.9212 0.8366 0.8366 0.8125 0.8125 0.7480 0.7480 0.3831 0.3831 0.5715 0.5715 0.5709 0.0769 0.0769 0.0024 0.0329 0.4637 0.3963 0.3397 0.3397 0.1814 0.1814 0.1674 0.1674 0.1819 0.2071 0.3258 0.3258 0.3143 0.2753 0.2637 0.2562 0.2455 0.2917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.37394569 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403045.87628624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31797245 PAW double counting = 61540.14296081 -59918.58920131 entropy T*S EENTRO = 0.01078036 eigenvalues EBANDS = -2441.12028352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41172474 eV energy without entropy = -415.42250510 energy(sigma->0) = -415.41531820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 108) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15363 total energy-change (2. order) :-0.1847696E+00 (-0.4092228E-02) number of electron 674.0000009 magnetization -1.0688454 augmentation part 199.8729139 magnetization -0.1423607 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.348970 electrons x Angstroem Tr[quadrupol] -14427.227584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003563 eV added-field ion interaction -39.377961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38156E+00 rms(broyden)= 0.38155E+00 rms(prec ) = 0.44582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7410 6.6514 3.6536 1.8261 1.4961 1.4961 0.9487 0.9487 0.8705 0.8705 0.9090 0.9090 0.8808 0.8808 0.7224 0.7224 0.4495 0.4495 0.5679 0.5679 0.5625 0.0043 0.0937 0.0937 0.4897 0.0368 0.3756 0.3756 0.3866 0.3514 0.1724 0.1724 0.1673 0.1673 0.1925 0.1925 0.2064 0.3331 0.2468 0.2550 0.3072 0.2780 0.2963 0.2871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.27076899 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403051.62926088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24897832 PAW double counting = 61538.40732579 -59916.85493349 entropy T*S EENTRO = 0.01087240 eigenvalues EBANDS = -2429.37863246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.59649431 eV energy without entropy = -415.60736671 energy(sigma->0) = -415.60011844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 109) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16790 total energy-change (2. order) :-0.2616115E+00 (-0.6694432E-02) number of electron 674.0000009 magnetization -0.8898555 augmentation part 199.8626077 magnetization 0.0315195 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.381625 electrons x Angstroem Tr[quadrupol] -14427.420912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004261 eV added-field ion interaction -44.201399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36269E+00 rms(broyden)= 0.36269E+00 rms(prec ) = 0.42992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7459 6.6468 3.7271 2.2916 1.4066 1.4066 0.8370 0.8370 1.2624 0.8940 0.8940 0.8928 0.8928 0.8706 0.5461 0.5461 0.7039 0.7039 0.5489 0.5489 0.5723 0.0041 0.4981 0.0364 0.1067 0.1067 0.3939 0.3939 0.3979 0.3523 0.1554 0.1554 0.1665 0.1762 0.1762 0.3327 0.2056 0.2396 0.2396 0.2436 0.2581 0.2991 0.2872 0.2831 0.2831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.44663256 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403060.96822061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12361057 PAW double counting = 61535.93198598 -59914.38421483 entropy T*S EENTRO = 0.01120756 eigenvalues EBANDS = -2415.34749410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85810584 eV energy without entropy = -415.86931341 energy(sigma->0) = -415.86184170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 110) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15936 total energy-change (2. order) :-0.1396571E+00 (-0.3298804E-02) number of electron 674.0000009 magnetization -0.8059479 augmentation part 199.8504895 magnetization 0.1191782 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 -0.400067 electrons x Angstroem Tr[quadrupol] -14427.484528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004682 eV added-field ion interaction -47.531103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36410E+00 rms(broyden)= 0.36410E+00 rms(prec ) = 0.43310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7180 6.0700 2.6930 2.1152 1.5465 1.5465 0.7563 0.7563 0.8116 0.8116 0.9718 0.9718 0.8194 0.6837 0.6837 0.4587 0.4587 0.5786 0.4482 0.4482 0.5260 0.0997 0.0997 0.0082 0.0346 0.3864 0.3864 0.3957 0.1645 0.1706 0.1706 0.1930 0.2000 0.3337 0.2266 0.3037 0.3037 0.3067 0.2671 0.2671 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.11650659 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403066.21656800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03417155 PAW double counting = 61534.31372229 -59912.76810772 entropy T*S EENTRO = 0.01321441 eigenvalues EBANDS = -2406.81908905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99776292 eV energy without entropy = -416.01097732 energy(sigma->0) = -416.00216772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 111) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14070 total energy-change (2. order) :-0.4500021E-01 (-0.1056104E-02) number of electron 674.0000009 magnetization -0.6875283 augmentation part 199.8692211 magnetization 0.1874908 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 -0.409529 electrons x Angstroem Tr[quadrupol] -14427.559238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004907 eV added-field ion interaction -48.655158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34375E+00 rms(broyden)= 0.34374E+00 rms(prec ) = 0.40873E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7182 6.1793 2.6391 2.1855 1.4847 1.4847 0.8874 0.8874 0.9688 0.9688 0.8046 0.8046 0.8332 0.6973 0.6973 0.5901 0.5636 0.5636 0.4575 0.4575 0.0072 0.0865 0.0865 0.0350 0.4126 0.4126 0.3967 0.3859 0.3490 0.1659 0.1723 0.1880 0.1880 0.2023 0.2278 0.3219 0.2469 0.2615 0.2615 0.3090 0.2970 0.2755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.99222759 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403068.85285554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99590429 PAW double counting = 61534.43445350 -59912.88832460 entropy T*S EENTRO = 0.01040312 eigenvalues EBANDS = -2403.06295850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04276313 eV energy without entropy = -416.05316624 energy(sigma->0) = -416.04623083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 112) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14309 total energy-change (2. order) :-0.5483531E-01 (-0.1101847E-02) number of electron 674.0000009 magnetization -0.4552646 augmentation part 199.9933162 magnetization 0.1154238 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 -0.422796 electrons x Angstroem Tr[quadrupol] -14427.656695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005230 eV added-field ion interaction -50.231422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22601E+00 rms(broyden)= 0.22526E+00 rms(prec ) = 0.26457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7444 7.3736 2.6410 2.4460 1.3549 1.3549 0.7776 0.7776 1.0122 1.0122 0.7903 0.7903 0.9141 0.6382 0.6382 0.7401 0.7401 0.5905 0.5713 0.5713 0.0784 0.0784 0.0089 0.0357 0.3625 0.3625 0.4187 0.4111 0.1658 0.1805 0.1805 0.1735 0.2057 0.3442 0.2259 0.3324 0.3105 0.3052 0.2441 0.2815 0.2815 0.2753 0.2679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.41564068 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403072.68412232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95917347 PAW double counting = 61535.30486432 -59913.75914382 entropy T*S EENTRO = -0.00113429 eigenvalues EBANDS = -2397.66126349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09759843 eV energy without entropy = -416.09646414 energy(sigma->0) = -416.09722034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 113) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16126 total energy-change (2. order) :-0.1020092E+00 (-0.3143371E-02) number of electron 674.0000009 magnetization -0.1818659 augmentation part 200.2000901 magnetization -0.1151282 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 -0.453610 electrons x Angstroem Tr[quadrupol] -14427.857727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006020 eV added-field ion interaction -53.892367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19108E+00 rms(broyden)= 0.18818E+00 rms(prec ) = 0.18831E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7285 6.4724 2.8133 2.5654 1.4287 1.4287 0.8906 0.8906 0.8236 0.8236 0.7031 0.7031 0.9097 0.9097 0.8542 0.8023 0.8023 0.0714 0.0714 0.0088 0.5906 0.5488 0.5488 0.0391 0.3476 0.3476 0.4309 0.4195 0.3326 0.3326 0.3442 0.3142 0.3077 0.3077 0.2778 0.2636 0.2498 0.2439 0.2157 0.1633 0.1976 0.1758 0.1758 0.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.75390619 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403081.06342650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90358190 PAW double counting = 61537.19596915 -59915.65150913 entropy T*S EENTRO = -0.00145137 eigenvalues EBANDS = -2385.66506488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19960764 eV energy without entropy = -416.19815627 energy(sigma->0) = -416.19912385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 114) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16827 total energy-change (2. order) :-0.9478582E-01 (-0.4955498E-02) number of electron 674.0000009 magnetization -0.1004324 augmentation part 200.2274992 magnetization -0.1175858 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 -0.500990 electrons x Angstroem Tr[quadrupol] -14428.161720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007343 eV added-field ion interaction -59.521513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11574E+00 rms(broyden)= 0.11515E+00 rms(prec ) = 0.11610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6918 4.0793 3.7340 2.5727 1.0900 1.0900 1.4039 1.4039 0.8382 0.8382 0.7209 0.7209 0.9191 0.9191 0.8282 0.8282 0.8400 0.0604 0.0604 0.5946 0.5553 0.5553 0.0065 0.0623 0.0623 0.3132 0.3132 0.4345 0.4178 0.4178 0.1662 0.1760 0.1760 0.1850 0.3323 0.3323 0.2107 0.2222 0.2466 0.2656 0.2656 0.3158 0.2954 0.2954 0.2757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.12343686 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403093.49023543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84724708 PAW double counting = 61537.50472254 -59915.96327421 entropy T*S EENTRO = 0.00075558 eigenvalues EBANDS = -2367.64543289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29439346 eV energy without entropy = -416.29514904 energy(sigma->0) = -416.29464532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 115) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14195 total energy-change (2. order) :-0.8511215E-02 (-0.5084733E-03) number of electron 674.0000009 magnetization -0.0108787 augmentation part 200.2209837 magnetization -0.0184131 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.511422 electrons x Angstroem Tr[quadrupol] -14429.341867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007652 eV added-field ion interaction -39.398311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78161E-01 rms(broyden)= 0.78137E-01 rms(prec ) = 0.79091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6528 2.3171 2.3171 2.3314 2.3314 1.8874 1.0945 1.0945 1.1712 0.7779 0.7779 0.8205 0.6106 0.6106 0.3869 0.3869 0.6247 0.5511 0.5511 0.0460 0.0460 0.5390 0.0204 0.4528 0.4528 0.0684 0.4003 0.3234 0.3234 0.3169 0.3169 0.2032 0.2032 0.1693 0.1693 0.1767 0.1914 0.2756 0.2756 0.2488 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.24632968 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403097.30369980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84178462 PAW double counting = 61537.79584733 -59916.25539616 entropy T*S EENTRO = -0.00020681 eigenvalues EBANDS = -2383.95595055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30290467 eV energy without entropy = -416.30269786 energy(sigma->0) = -416.30283573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 116) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12394 total energy-change (2. order) :-0.1137019E-01 (-0.2067259E-03) number of electron 674.0000009 magnetization 0.0169880 augmentation part 200.2170521 magnetization 0.0049295 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.522228 electrons x Angstroem Tr[quadrupol] -14430.003517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007979 eV added-field ion interaction -29.323839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54937E-01 rms(broyden)= 0.54936E-01 rms(prec ) = 0.56180E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6502 2.1787 2.1787 2.3721 2.3721 1.9391 1.0478 1.0478 1.1430 0.6085 0.6085 0.8714 0.7709 0.7709 0.5604 0.5604 0.0576 0.0576 0.5963 0.5963 0.5643 0.5643 0.0196 0.0465 0.4617 0.3743 0.3743 0.4139 0.3758 0.3503 0.1657 0.1711 0.1777 0.1886 0.1886 0.3033 0.3033 0.2444 0.2444 0.2477 0.2779 0.2632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.32047478 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403100.72378398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83241675 PAW double counting = 61538.23585426 -59916.69649166 entropy T*S EENTRO = -0.00043687 eigenvalues EBANDS = -2390.61069517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31427486 eV energy without entropy = -416.31383799 energy(sigma->0) = -416.31412924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 117) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10793 total energy-change (2. order) :-0.8973205E-02 (-0.5829358E-04) number of electron 674.0000009 magnetization 0.0508447 augmentation part 200.2141683 magnetization 0.0410736 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.528871 electrons x Angstroem Tr[quadrupol] -14430.355833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008183 eV added-field ion interaction -23.384989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41057E-01 rms(broyden)= 0.41056E-01 rms(prec ) = 0.41906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6759 3.8111 1.5336 2.1093 2.1093 1.2213 1.5044 1.5044 1.1386 1.1386 0.7552 0.7552 0.8425 0.8425 0.7261 0.5766 0.5766 0.0663 0.0663 0.6103 0.0161 0.0403 0.5582 0.4933 0.4933 0.3659 0.3659 0.4129 0.3561 0.3561 0.1657 0.1712 0.1807 0.1807 0.1883 0.3110 0.3110 0.2826 0.2826 0.2201 0.2423 0.2423 0.2635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.25912055 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403102.06217766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82706710 PAW double counting = 61538.74227049 -59917.20364183 entropy T*S EENTRO = -0.00071401 eigenvalues EBANDS = -2395.21355971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32324807 eV energy without entropy = -416.32253406 energy(sigma->0) = -416.32301006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 118) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12153 total energy-change (2. order) :-0.2784828E-01 (-0.1079919E-03) number of electron 674.0000009 magnetization 0.0267979 augmentation part 200.2102860 magnetization 0.0176396 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.538453 electrons x Angstroem Tr[quadrupol] -14429.354525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008482 eV added-field ion interaction -43.087250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25918E-01 rms(broyden)= 0.25917E-01 rms(prec ) = 0.26846E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7033 4.6552 2.2144 2.2714 2.2714 1.5491 1.5491 0.6320 1.2054 0.9807 0.9188 0.9188 0.7445 0.7445 0.7050 0.7050 0.0673 0.0673 0.4138 0.4138 0.5270 0.5270 0.5550 0.5294 0.5294 0.0128 0.0420 0.4155 0.3860 0.3419 0.3419 0.3108 0.3108 0.2944 0.1657 0.1710 0.1772 0.1772 0.1876 0.2037 0.2665 0.2614 0.2392 0.2392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.55656044 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403102.74340521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80613488 PAW double counting = 61540.70638695 -59919.16972658 entropy T*S EENTRO = -0.00109456 eigenvalues EBANDS = -2374.83433926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35109634 eV energy without entropy = -416.35000178 energy(sigma->0) = -416.35073149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 119) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11078 total energy-change (2. order) :-0.3160722E-01 (-0.4524668E-04) number of electron 674.0000009 magnetization -0.1020210 augmentation part 200.2103538 magnetization -0.1084241 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.538815 electrons x Angstroem Tr[quadrupol] -14428.776775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008494 eV added-field ion interaction -52.761950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25887E-01 rms(broyden)= 0.25885E-01 rms(prec ) = 0.27153E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7189 5.0212 2.1910 2.4279 2.4279 1.3526 1.3526 0.7253 1.3182 1.1119 1.1119 1.0238 0.6603 0.6603 0.7165 0.6275 0.6275 0.6555 0.5621 0.5621 0.0709 0.0709 0.5252 0.5252 0.0126 0.0423 0.4526 0.4154 0.4154 0.3427 0.3427 0.2846 0.2846 0.3099 0.3099 0.1657 0.1725 0.1758 0.1758 0.2004 0.1875 0.2421 0.2421 0.2689 0.2617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.88184900 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403101.64370943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77384451 PAW double counting = 61542.37902184 -59920.84065632 entropy T*S EENTRO = -0.00099619 eigenvalues EBANDS = -2366.26044399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38270356 eV energy without entropy = -416.38170737 energy(sigma->0) = -416.38237150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 120) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13240 total energy-change (2. order) :-0.1321680E-01 (-0.4446848E-03) number of electron 674.0000009 magnetization -0.1728677 augmentation part 200.2186512 magnetization -0.1842890 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.522894 electrons x Angstroem Tr[quadrupol] -14428.602658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007999 eV added-field ion interaction -51.202949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55768E-01 rms(broyden)= 0.55763E-01 rms(prec ) = 0.56546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6866 4.6096 1.8295 1.8295 1.8625 0.9731 0.9731 1.3956 1.3956 0.9401 0.9401 0.8798 0.7497 0.7497 0.7171 0.5920 0.5920 0.0539 0.0539 0.5581 0.4832 0.4832 0.0202 0.0379 0.4597 0.3969 0.3969 0.3643 0.2806 0.2806 0.3313 0.3127 0.2453 0.2453 0.2652 0.2652 0.1997 0.1908 0.1662 0.1726 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.44134427 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403096.86952749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75405335 PAW double counting = 61541.96680060 -59920.42416001 entropy T*S EENTRO = 0.00028195 eigenvalues EBANDS = -2372.59310003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39592036 eV energy without entropy = -416.39620231 energy(sigma->0) = -416.39601434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 121) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11435 total energy-change (2. order) : 0.8762649E-02 (-0.1921423E-03) number of electron 674.0000009 magnetization -0.2383630 augmentation part 200.2230700 magnetization -0.2570568 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.514395 electrons x Angstroem Tr[quadrupol] -14428.536474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007741 eV added-field ion interaction -50.370760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81505E-01 rms(broyden)= 0.81503E-01 rms(prec ) = 0.82272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7130 4.5930 3.0106 1.2606 1.2606 1.7326 1.7326 1.3734 1.3734 0.9082 0.9082 1.1110 0.8190 0.6291 0.6291 0.6109 0.6109 0.0560 0.0560 0.5698 0.0167 0.0452 0.4565 0.4565 0.4700 0.4040 0.4040 0.3567 0.3567 0.2218 0.2218 0.1657 0.1719 0.1719 0.3119 0.1984 0.2273 0.2548 0.2548 0.2840 0.2692 0.2686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.27379181 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403094.59407267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75630470 PAW double counting = 61540.79771498 -59919.25297589 entropy T*S EENTRO = 0.00115457 eigenvalues EBANDS = -2375.69746222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38715771 eV energy without entropy = -416.38831229 energy(sigma->0) = -416.38754257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 122) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11114 total energy-change (2. order) : 0.7607041E-02 (-0.1608211E-03) number of electron 674.0000009 magnetization -0.2905382 augmentation part 200.1915388 magnetization -0.2321883 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.509600 electrons x Angstroem Tr[quadrupol] -14428.706661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007597 eV added-field ion interaction -45.339819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70395E-01 rms(broyden)= 0.70266E-01 rms(prec ) = 0.71396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7282 4.5850 3.7066 1.5087 1.5087 1.4392 1.4392 1.4270 1.4270 1.2661 0.9059 0.9059 0.8185 0.6503 0.6503 0.6955 0.6037 0.6037 0.0509 0.0509 0.0099 0.0628 0.4593 0.4593 0.4674 0.4001 0.4001 0.4096 0.1982 0.1982 0.3608 0.3472 0.1657 0.1714 0.1714 0.2013 0.3063 0.2275 0.2622 0.2622 0.2836 0.2589 0.2589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.30487570 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403093.13230290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75651337 PAW double counting = 61540.15800157 -59918.61152164 entropy T*S EENTRO = -0.00137538 eigenvalues EBANDS = -2382.18212840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37955067 eV energy without entropy = -416.37817529 energy(sigma->0) = -416.37909221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 123) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11718 total energy-change (2. order) : 0.1215734E-01 (-0.1560704E-03) number of electron 674.0000009 magnetization -0.3003979 augmentation part 200.1256025 magnetization -0.0845666 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.502723 electrons x Angstroem Tr[quadrupol] -14428.806050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007394 eV added-field ion interaction -41.728097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85320E-01 rms(broyden)= 0.84721E-01 rms(prec ) = 0.10042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7401 4.7087 3.5159 1.9822 1.9822 1.6275 1.4367 1.4367 0.8383 0.8383 0.9711 0.9711 0.8146 0.8146 0.8405 0.6339 0.6339 0.6145 0.6145 0.0396 0.0396 0.0103 0.5473 0.4841 0.4841 0.0636 0.4236 0.4236 0.3792 0.3391 0.3391 0.1899 0.1899 0.1657 0.1720 0.1720 0.3155 0.2123 0.2225 0.2888 0.2675 0.2675 0.2646 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.91680217 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403091.44104988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76238568 PAW double counting = 61539.32962103 -59917.78166204 entropy T*S EENTRO = -0.00407518 eigenvalues EBANDS = -2387.47780214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36739334 eV energy without entropy = -416.36331816 energy(sigma->0) = -416.36603494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 124) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10928 total energy-change (2. order) :-0.1739432E-01 (-0.6077179E-04) number of electron 674.0000009 magnetization -0.2719356 augmentation part 200.1138754 magnetization -0.0287182 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.500625 electrons x Angstroem Tr[quadrupol] -14428.709394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007332 eV added-field ion interaction -43.047594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95025E-01 rms(broyden)= 0.94951E-01 rms(prec ) = 0.11332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7779 4.8830 4.1960 2.1641 2.1641 1.8147 1.4125 1.4125 0.9711 0.9711 1.1259 1.1259 0.8656 0.8656 0.8405 0.6316 0.6316 0.6133 0.6133 0.0477 0.0477 0.0104 0.5455 0.4793 0.4793 0.0540 0.4615 0.4270 0.3754 0.3754 0.3345 0.3345 0.1969 0.1969 0.1656 0.1715 0.1715 0.1992 0.3068 0.2279 0.2879 0.2591 0.2591 0.2477 0.2650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.59736593 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403090.78220771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74483262 PAW double counting = 61539.30107011 -59917.75252644 entropy T*S EENTRO = -0.00426491 eigenvalues EBANDS = -2386.81744428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38478766 eV energy without entropy = -416.38052275 energy(sigma->0) = -416.38336602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 125) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9847 total energy-change (2. order) :-0.7504117E-02 (-0.7713058E-04) number of electron 674.0000009 magnetization -0.2390953 augmentation part 200.1474595 magnetization -0.0774726 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.505185 electrons x Angstroem Tr[quadrupol] -14428.739803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007466 eV added-field ion interaction -43.439677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71670E-01 rms(broyden)= 0.71567E-01 rms(prec ) = 0.82095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8158 5.3044 4.6278 3.1466 1.6327 1.4198 1.4198 0.7126 1.2570 0.9653 0.9653 1.1163 1.1163 0.9058 0.5849 0.5849 0.6665 0.5402 0.0074 0.0498 0.0498 0.0604 0.4608 0.4365 0.4365 0.2066 0.2066 0.3317 0.3317 0.3427 0.3427 0.3432 0.1721 0.1721 0.1982 0.2110 0.2764 0.2508 0.2508 0.2670 0.2621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.20514892 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403091.95575783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73786649 PAW double counting = 61539.25362070 -59917.70514244 entropy T*S EENTRO = -0.00349488 eigenvalues EBANDS = -2385.25291976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39229177 eV energy without entropy = -416.38879690 energy(sigma->0) = -416.39112682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 126) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10924 total energy-change (2. order) :-0.9329355E-02 (-0.1166480E-03) number of electron 674.0000009 magnetization -0.2007352 augmentation part 200.1596189 magnetization -0.0703791 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.512955 electrons x Angstroem Tr[quadrupol] -14428.936921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007698 eV added-field ion interaction -41.046905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60376E-01 rms(broyden)= 0.60318E-01 rms(prec ) = 0.68564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8245 5.8631 4.5894 3.2086 1.6089 1.4900 1.4900 1.2943 1.2943 0.6659 0.9616 0.9616 1.0138 1.0138 0.7248 0.5828 0.5828 0.5403 0.0053 0.0426 0.0426 0.1338 0.1338 0.4565 0.4565 0.4283 0.3544 0.3402 0.3402 0.3440 0.3440 0.1531 0.1727 0.1727 0.1999 0.2343 0.2343 0.2506 0.2769 0.2693 0.2693 0.2619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.59769004 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403093.96234825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72966444 PAW double counting = 61539.18166509 -59917.63365188 entropy T*S EENTRO = -0.00304593 eigenvalues EBANDS = -2385.63998165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40162113 eV energy without entropy = -416.39857520 energy(sigma->0) = -416.40060582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 127) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10741 total energy-change (2. order) :-0.7179658E-02 (-0.9819173E-04) number of electron 674.0000009 magnetization -0.1479646 augmentation part 200.1629796 magnetization -0.0302371 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.520717 electrons x Angstroem Tr[quadrupol] -14429.157072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007933 eV added-field ion interaction -38.560778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51885E-01 rms(broyden)= 0.51869E-01 rms(prec ) = 0.59962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8327 6.2144 4.4644 3.4546 1.8334 1.8334 1.5882 0.5692 1.1427 1.1427 0.9760 0.9760 1.0281 1.0281 0.7405 0.5680 0.5680 0.6089 0.0059 0.0428 0.0428 0.4980 0.4734 0.0580 0.1767 0.1767 0.4069 0.4069 0.3456 0.3456 0.3350 0.3217 0.3217 0.1716 0.1716 0.1773 0.2006 0.2244 0.2482 0.2846 0.2754 0.2649 0.2606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.08358186 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403096.19037671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72391200 PAW double counting = 61539.15967029 -59917.61156513 entropy T*S EENTRO = -0.00283516 eigenvalues EBANDS = -2385.89957495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40880079 eV energy without entropy = -416.40596563 energy(sigma->0) = -416.40785573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 128) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11830 total energy-change (2. order) :-0.6808223E-02 (-0.1842366E-03) number of electron 674.0000009 magnetization -0.1191629 augmentation part 200.1817390 magnetization -0.0518710 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.531003 electrons x Angstroem Tr[quadrupol] -14429.405929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008249 eV added-field ion interaction -36.153830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36914E-01 rms(broyden)= 0.36780E-01 rms(prec ) = 0.40961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8285 6.6408 4.4288 2.9013 2.0169 2.0169 1.5793 0.6830 1.1353 1.1353 0.9961 0.9961 0.9558 0.9558 0.8257 0.2027 0.2027 0.5967 0.4915 0.4915 0.5221 0.0020 0.0407 0.0407 0.4325 0.4325 0.3649 0.3649 0.3821 0.3821 0.3433 0.3433 0.1784 0.1784 0.1709 0.1731 0.1903 0.2132 0.2445 0.2920 0.2828 0.2743 0.2612 0.2612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.49021356 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403098.99743979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71808469 PAW double counting = 61539.28657608 -59917.73836972 entropy T*S EENTRO = -0.00178391 eigenvalues EBANDS = -2385.50127694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41560901 eV energy without entropy = -416.41382510 energy(sigma->0) = -416.41501437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 129) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10661 total energy-change (2. order) :-0.4073249E-02 (-0.7891642E-04) number of electron 674.0000009 magnetization -0.0903735 augmentation part 200.1795464 magnetization -0.0229842 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.538825 electrons x Angstroem Tr[quadrupol] -14429.550068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008494 eV added-field ion interaction -35.078726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31030E-01 rms(broyden)= 0.31023E-01 rms(prec ) = 0.36424E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8472 7.7520 4.5582 1.5231 1.5231 2.0822 2.0822 1.5714 1.1203 1.1203 1.1339 1.1339 0.9049 0.9049 0.8989 0.3513 0.3513 0.5766 0.5766 0.5865 0.5865 0.0071 0.0354 0.0354 0.4150 0.4150 0.3711 0.3711 0.3157 0.3157 0.3560 0.3560 0.1645 0.1680 0.1790 0.1790 0.1989 0.1989 0.2089 0.2958 0.2958 0.2774 0.2623 0.2623 0.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.56507266 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403101.08210003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71372499 PAW double counting = 61539.23576530 -59917.68701455 entropy T*S EENTRO = -0.00182808 eigenvalues EBANDS = -2384.49168957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41968226 eV energy without entropy = -416.41785418 energy(sigma->0) = -416.41907290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 130) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10718 total energy-change (2. order) :-0.3005225E-02 (-0.7183324E-04) number of electron 674.0000009 magnetization -0.0425638 augmentation part 200.1698812 magnetization 0.0421736 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.547022 electrons x Angstroem Tr[quadrupol] -14429.704571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008754 eV added-field ion interaction -33.980261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38006E-01 rms(broyden)= 0.37996E-01 rms(prec ) = 0.45296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8413 7.4525 3.9748 2.7826 1.7283 0.9613 0.9613 1.2666 1.2666 1.2327 1.0387 1.0387 0.7841 0.7841 0.6568 0.6568 0.6672 0.6672 0.0490 0.0490 0.0124 0.4407 0.4407 0.4702 0.1238 0.3840 0.3679 0.3420 0.1651 0.1701 0.1701 0.1749 0.3170 0.2216 0.2216 0.2987 0.2625 0.2625 0.2766 0.2520 0.2602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.66327701 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403103.34244017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71000760 PAW double counting = 61539.14433425 -59917.59481067 entropy T*S EENTRO = -0.00217565 eigenvalues EBANDS = -2383.32926687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42268748 eV energy without entropy = -416.42051183 energy(sigma->0) = -416.42196227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 131) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15623 total energy-change (2. order) :-0.3204847E-01 (-0.7668548E-03) number of electron 674.0000009 magnetization 0.4317690 augmentation part 199.7596496 magnetization 0.2235923 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.577638 electrons x Angstroem Tr[quadrupol] -14430.250766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009762 eV added-field ion interaction -30.711709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45560E+00 rms(broyden)= 0.45385E+00 rms(prec ) = 0.53665E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8712 9.0682 4.2538 2.6408 1.8613 0.8472 0.8472 1.2573 1.2573 1.2473 1.0649 1.0649 0.8266 0.8266 0.6905 0.6905 0.5979 0.5979 0.0171 0.0171 0.0182 0.4593 0.4593 0.4794 0.4425 0.3761 0.1507 0.1507 0.1655 0.1705 0.1743 0.3422 0.2171 0.2171 0.2621 0.2621 0.3084 0.3084 0.3003 0.2721 0.2591 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.93082171 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403112.27239996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69504955 PAW double counting = 61538.39411516 -59916.83883050 entropy T*S EENTRO = 0.00063238 eigenvalues EBANDS = -2377.69251130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45473596 eV energy without entropy = -416.45536833 energy(sigma->0) = -416.45494675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 132) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17350 total energy-change (2. order) :-0.3689573E+00 (-0.1393261E-01) number of electron 674.0000009 magnetization 0.5429343 augmentation part 199.8026179 magnetization -0.3670191 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.651811 electrons x Angstroem Tr[quadrupol] -14430.148481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012429 eV added-field ion interaction -50.213472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45817E+00 rms(broyden)= 0.45707E+00 rms(prec ) = 0.52702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8757 9.0416 4.2528 2.3661 2.3661 1.0716 1.0716 1.3628 1.3628 1.2342 1.0309 1.0309 0.7357 0.7357 0.7601 0.6588 0.6136 0.6136 0.5205 0.5205 0.2632 0.2632 0.0031 0.0083 0.0284 0.4313 0.4313 0.3526 0.3405 0.1659 0.1686 0.1686 0.1755 0.2042 0.3133 0.2987 0.2987 0.2285 0.2285 0.2650 0.2650 0.2627 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.42639117 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403132.06952999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73502426 PAW double counting = 61540.76843772 -59919.20968827 entropy T*S EENTRO = 0.01079711 eigenvalues EBANDS = -2338.81351231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82369329 eV energy without entropy = -416.83449040 energy(sigma->0) = -416.82729233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 133) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14594 total energy-change (2. order) :-0.4928679E-01 (-0.8092609E-03) number of electron 674.0000009 magnetization 0.4939250 augmentation part 199.8015961 magnetization -0.4177348 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.663464 electrons x Angstroem Tr[quadrupol] -14429.931914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012878 eV added-field ion interaction -59.029252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44367E+00 rms(broyden)= 0.44362E+00 rms(prec ) = 0.51583E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9155 10.7110 3.8575 1.5798 1.5798 2.0221 2.0221 1.5367 1.5367 1.2471 1.0094 1.0094 0.7843 0.7843 0.8093 0.7710 0.3381 0.3381 0.5923 0.5923 0.5398 0.5398 0.0105 0.0147 0.0280 0.4029 0.4029 0.3779 0.3501 0.1658 0.1691 0.1691 0.1756 0.2044 0.2099 0.2300 0.3125 0.2967 0.2967 0.2993 0.2631 0.2631 0.2642 0.2611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.61016243 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403135.48104777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75024656 PAW double counting = 61540.95105366 -59919.39314838 entropy T*S EENTRO = 0.01071519 eigenvalues EBANDS = -2326.64934879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87298009 eV energy without entropy = -416.88369528 energy(sigma->0) = -416.87655182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 134) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10056 total energy-change (2. order) : 0.2835749E-01 (-0.1300755E-03) number of electron 674.0000009 magnetization 0.4969646 augmentation part 199.8026306 magnetization -0.4140105 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.657314 electrons x Angstroem Tr[quadrupol] -14429.648640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012640 eV added-field ion interaction -62.404499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45002E+00 rms(broyden)= 0.45001E+00 rms(prec ) = 0.52119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9595 10.5267 3.8882 3.0337 3.0337 2.1246 2.1246 1.4626 1.0869 1.0869 0.9650 0.9650 1.0022 1.0022 0.7716 0.7716 0.6404 0.6404 0.3445 0.3445 0.4807 0.4807 0.0055 0.0107 0.0249 0.3965 0.3965 0.3782 0.3504 0.2794 0.2794 0.1659 0.1698 0.1698 0.1757 0.2011 0.2291 0.2291 0.3030 0.3030 0.2863 0.2863 0.2798 0.2559 0.2651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.23515357 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403133.92045041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74436613 PAW double counting = 61540.02141560 -59918.46337737 entropy T*S EENTRO = 0.01072642 eigenvalues EBANDS = -2324.80084354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84462260 eV energy without entropy = -416.85534901 energy(sigma->0) = -416.84819807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 135) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6831 total energy-change (2. order) :-0.3268464E-02 (-0.1909966E-05) number of electron 674.0000009 magnetization 0.6971644 augmentation part 199.8025712 magnetization -0.2138298 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.658888 electrons x Angstroem Tr[quadrupol] -14429.537310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012701 eV added-field ion interaction -64.519839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44975E+00 rms(broyden)= 0.44975E+00 rms(prec ) = 0.52111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9719 11.7082 4.0358 2.0642 2.0642 2.1730 2.1730 1.2915 1.2915 1.0322 0.8547 0.8547 0.8592 0.7994 0.7994 0.3157 0.3157 0.0216 0.0100 0.0188 0.5024 0.4639 0.4639 0.3737 0.1664 0.1709 0.1709 0.1940 0.1788 0.2380 0.2380 0.3598 0.3335 0.3335 0.3163 0.3163 0.2504 0.2669 0.2669 0.2888 0.2980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.11975260 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403134.18796833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74480442 PAW double counting = 61539.95330729 -59918.39523558 entropy T*S EENTRO = 0.01071937 eigenvalues EBANDS = -2322.42165786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84789106 eV energy without entropy = -416.85861043 energy(sigma->0) = -416.85146418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 136) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15963 total energy-change (2. order) :-0.1382631E+00 (-0.3036511E-02) number of electron 674.0000009 magnetization 0.6608212 augmentation part 199.7976804 magnetization -0.2505144 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.696043 electrons x Angstroem Tr[quadrupol] -14429.786118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014174 eV added-field ion interaction -68.158123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43120E+00 rms(broyden)= 0.43120E+00 rms(prec ) = 0.50738E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9586 12.0119 3.8458 2.1672 2.1672 2.0885 2.0885 1.3040 1.3040 0.8642 0.8642 0.9258 0.9258 0.7887 0.7887 0.3250 0.3250 0.0209 0.4921 0.4921 0.0100 0.0187 0.4763 0.3315 0.3315 0.3721 0.3680 0.1665 0.1717 0.1717 0.1751 0.1904 0.1973 0.2496 0.2496 0.3197 0.3197 0.3058 0.2982 0.2519 0.2631 0.2750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.47999610 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403143.97428119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77216414 PAW double counting = 61541.47709902 -59919.91744188 entropy T*S EENTRO = 0.01062603 eigenvalues EBANDS = -2309.16270339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98615415 eV energy without entropy = -416.99678018 energy(sigma->0) = -416.98969616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 137) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9791 total energy-change (2. order) : 0.3067502E-01 (-0.1028372E-03) number of electron 674.0000009 magnetization 0.7272880 augmentation part 199.7990768 magnetization -0.1841538 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.687496 electrons x Angstroem Tr[quadrupol] -14429.718236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013828 eV added-field ion interaction -67.321132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43300E+00 rms(broyden)= 0.43300E+00 rms(prec ) = 0.50846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0119 15.1004 3.8936 1.9379 1.9379 2.1937 2.1937 1.3222 1.3222 0.9856 0.8700 0.8700 0.7784 0.7784 0.7338 0.3839 0.3839 0.5339 0.5339 0.0277 0.4847 0.0027 0.0152 0.3837 0.3837 0.3070 0.3070 0.1384 0.3515 0.3479 0.3078 0.3078 0.2916 0.2739 0.2625 0.2625 0.2070 0.2070 0.1645 0.1679 0.1850 0.1789 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.31733293 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403141.52888346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76857238 PAW double counting = 61541.43202724 -59919.87309651 entropy T*S EENTRO = 0.01065941 eigenvalues EBANDS = -2312.41047814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95547912 eV energy without entropy = -416.96613853 energy(sigma->0) = -416.95903226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 138) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11511 total energy-change (2. order) :-0.3813352E-01 (-0.2845697E-03) number of electron 674.0000009 magnetization 0.7488196 augmentation part 199.7979070 magnetization -0.1631618 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.699137 electrons x Angstroem Tr[quadrupol] -14429.806253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014300 eV added-field ion interaction -68.461091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42942E+00 rms(broyden)= 0.42942E+00 rms(prec ) = 0.50605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9952 14.1676 3.5219 2.7048 2.7048 1.7719 1.7719 1.3143 1.3143 1.2371 0.9190 0.9190 0.7174 0.7174 0.7518 0.7518 0.4073 0.4073 0.0304 0.4865 0.4865 0.0089 0.0149 0.4388 0.4388 0.3863 0.3741 0.1839 0.1839 0.3312 0.3312 0.1751 0.1751 0.1663 0.1723 0.1811 0.1811 0.3071 0.3071 0.2475 0.2542 0.2692 0.2721 0.2902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.17690162 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403144.68739428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77653061 PAW double counting = 61541.41171496 -59919.85178108 entropy T*S EENTRO = 0.01064034 eigenvalues EBANDS = -2308.15861182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99361264 eV energy without entropy = -417.00425297 energy(sigma->0) = -416.99715942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 139) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8095 total energy-change (2. order) :-0.1188791E-01 (-0.1424844E-04) number of electron 674.0000009 magnetization 0.7488601 augmentation part 199.7975755 magnetization -0.1637403 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.702612 electrons x Angstroem Tr[quadrupol] -14429.835625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014442 eV added-field ion interaction -68.801358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42922E+00 rms(broyden)= 0.42922E+00 rms(prec ) = 0.50625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9851 13.4951 3.5017 2.6364 2.6364 1.9203 1.9203 1.4480 1.2171 1.2171 1.0576 1.0576 0.8833 0.8833 0.7641 0.7641 0.5487 0.5487 0.0264 0.2075 0.2075 0.3662 0.3662 0.0172 0.0089 0.4475 0.4475 0.3981 0.3694 0.3694 0.3168 0.3168 0.2945 0.2945 0.2902 0.2685 0.2685 0.2589 0.2431 0.1963 0.1692 0.1692 0.1671 0.1801 0.1785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.83649209 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403145.66787864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77534211 PAW double counting = 61541.06475726 -59919.50444627 entropy T*S EENTRO = 0.01062049 eigenvalues EBANDS = -2306.84877460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00550055 eV energy without entropy = -417.01612104 energy(sigma->0) = -417.00904072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 140) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6661 total energy-change (2. order) :-0.5975208E-02 (-0.1688134E-05) number of electron 674.0000009 magnetization 0.7182153 augmentation part 199.7973894 magnetization -0.1943589 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.704223 electrons x Angstroem Tr[quadrupol] -14429.847155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014509 eV added-field ion interaction -68.959127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42994E+00 rms(broyden)= 0.42994E+00 rms(prec ) = 0.50702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9262 11.9386 2.6811 2.6811 2.2936 1.0536 1.0536 1.1865 1.1865 1.0240 1.0240 0.9718 0.9718 0.8833 0.8833 0.5845 0.5845 0.0266 0.0056 0.0156 0.3174 0.3174 0.3428 0.3428 0.4387 0.4028 0.3827 0.3710 0.1876 0.1656 0.1695 0.1695 0.1758 0.2233 0.2568 0.2835 0.2835 0.3067 0.2848 0.2848 0.2934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.67865655 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403146.11487216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77296566 PAW double counting = 61540.74142918 -59919.18083420 entropy T*S EENTRO = 0.01061813 eigenvalues EBANDS = -2306.24782592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01147576 eV energy without entropy = -417.02209389 energy(sigma->0) = -417.01501514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 141) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9843 total energy-change (2. order) : 0.1521451E-01 (-0.1003960E-03) number of electron 674.0000009 magnetization 0.7296138 augmentation part 199.7975500 magnetization -0.1839597 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.700251 electrons x Angstroem Tr[quadrupol] -14429.782538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014346 eV added-field ion interaction -68.570198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43245E+00 rms(broyden)= 0.43245E+00 rms(prec ) = 0.50901E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9421 12.7287 3.1665 2.7157 2.1546 1.1042 1.1042 1.2138 1.2138 1.0125 1.0125 0.9752 0.9752 0.8146 0.8146 0.6113 0.6113 0.0266 0.0058 0.0163 0.3296 0.3296 0.3376 0.3376 0.4174 0.4174 0.3750 0.3750 0.3820 0.1843 0.1643 0.1758 0.1691 0.1691 0.3130 0.2424 0.2424 0.2992 0.2638 0.2638 0.2824 0.2777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.06774929 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403144.70936577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77050827 PAW double counting = 61540.56862522 -59919.00803635 entropy T*S EENTRO = 0.01062884 eigenvalues EBANDS = -2308.02475777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99626125 eV energy without entropy = -417.00689009 energy(sigma->0) = -416.99980420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 142) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6708 total energy-change (2. order) :-0.9563060E-02 (-0.2469730E-05) number of electron 674.0000009 magnetization 0.7330455 augmentation part 199.7970590 magnetization -0.1809885 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.702913 electrons x Angstroem Tr[quadrupol] -14429.804185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014455 eV added-field ion interaction -68.830867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43258E+00 rms(broyden)= 0.43258E+00 rms(prec ) = 0.50940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9904 13.6514 4.7439 2.5827 1.9639 1.5939 1.0967 1.0967 0.8943 0.8943 1.1178 0.9763 0.9763 0.9841 0.8267 0.8267 0.0281 0.0076 0.0147 0.4109 0.4109 0.4763 0.4763 0.4540 0.3174 0.3174 0.3968 0.3814 0.3814 0.1551 0.1666 0.1700 0.1750 0.1861 0.2173 0.2173 0.3253 0.3100 0.2970 0.2833 0.2642 0.2642 0.2657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.80697080 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403145.46097689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76881682 PAW double counting = 61540.35557969 -59918.79474869 entropy T*S EENTRO = 0.01061667 eigenvalues EBANDS = -2307.02046972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00582431 eV energy without entropy = -417.01644098 energy(sigma->0) = -417.00936320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 143) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4923 total energy-change (2. order) :-0.2305510E-02 (-0.2338151E-06) number of electron 674.0000009 magnetization 0.7783334 augmentation part 199.7968879 magnetization -0.1359127 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.703545 electrons x Angstroem Tr[quadrupol] -14429.810615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014481 eV added-field ion interaction -68.892745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43267E+00 rms(broyden)= 0.43267E+00 rms(prec ) = 0.50953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0708 16.7404 4.9140 2.5299 1.9538 1.9538 0.9706 0.9706 1.0623 1.0623 1.0764 1.0764 0.9751 0.9751 0.9282 0.9282 0.0274 0.0057 0.0139 0.5310 0.5310 0.3472 0.3472 0.4649 0.4649 0.4407 0.4407 0.3839 0.3517 0.3517 0.1486 0.1805 0.1805 0.1658 0.1675 0.1752 0.2263 0.3125 0.2984 0.2984 0.2870 0.2604 0.2604 0.2650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.74506722 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403145.66017942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76813805 PAW double counting = 61540.27344231 -59918.71257259 entropy T*S EENTRO = 0.01061446 eigenvalues EBANDS = -2306.76102687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00812982 eV energy without entropy = -417.01874428 energy(sigma->0) = -417.01166797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 144) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10313 total energy-change (2. order) :-0.2700274E-01 (-0.1329152E-03) number of electron 674.0000009 magnetization 0.8599288 augmentation part 199.7957870 magnetization -0.0548802 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.712202 electrons x Angstroem Tr[quadrupol] -14429.875618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014839 eV added-field ion interaction -69.740422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43092E+00 rms(broyden)= 0.43092E+00 rms(prec ) = 0.50853E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1616 20.7969 4.9875 2.5172 2.0816 2.0816 0.9837 0.9837 1.4800 1.1579 1.0285 1.0285 0.8862 0.8862 0.8605 0.8605 0.6192 0.6192 0.0248 0.0056 0.0140 0.3959 0.3959 0.5040 0.4544 0.4544 0.3889 0.3889 0.1465 0.1653 0.1677 0.1794 0.1794 0.1752 0.3241 0.3241 0.3433 0.3162 0.3009 0.3009 0.2360 0.2813 0.2601 0.2601 0.2636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1283.89703104 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403147.96095406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77302691 PAW double counting = 61540.12194953 -59918.56027811 entropy T*S EENTRO = 0.01060445 eigenvalues EBANDS = -2303.64489934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03513256 eV energy without entropy = -417.04573701 energy(sigma->0) = -417.03866738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 145) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13047 total energy-change (2. order) :-0.4312850E-01 (-0.4620795E-03) number of electron 674.0000009 magnetization 0.8319888 augmentation part 199.7936702 magnetization -0.0835915 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.728385 electrons x Angstroem Tr[quadrupol] -14429.994774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015521 eV added-field ion interaction -71.325081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42890E+00 rms(broyden)= 0.42890E+00 rms(prec ) = 0.50775E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0818 17.3671 3.7113 2.4869 1.7172 1.6592 1.1627 1.1627 1.2087 1.2087 0.9098 0.9098 0.8361 0.7921 0.7921 0.5787 0.3856 0.3856 0.0183 0.0034 0.0243 0.4982 0.4982 0.4795 0.3759 0.3759 0.3695 0.2925 0.2925 0.3130 0.3012 0.3012 0.2739 0.2626 0.2557 0.1928 0.1847 0.1779 0.1670 0.1676 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.31169058 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403152.26269293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78449799 PAW double counting = 61539.88510372 -59918.32169695 entropy T*S EENTRO = 0.01055963 eigenvalues EBANDS = -2297.81411014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07826107 eV energy without entropy = -417.08882070 energy(sigma->0) = -417.08178095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 146) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8879 total energy-change (2. order) : 0.2518760E-01 (-0.4251179E-04) number of electron 674.0000009 magnetization 0.8346911 augmentation part 199.7948153 magnetization -0.0808453 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.721466 electrons x Angstroem Tr[quadrupol] -14429.937545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015228 eV added-field ion interaction -70.647606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42817E+00 rms(broyden)= 0.42817E+00 rms(prec ) = 0.50639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0631 16.7507 3.9426 2.4870 1.8154 1.8154 1.1741 1.1741 1.2248 1.2248 0.9186 0.9186 0.8924 0.8027 0.6572 0.6236 0.0180 0.0034 0.0265 0.5088 0.5088 0.4470 0.4470 0.4650 0.3742 0.3742 0.1676 0.1705 0.1705 0.1821 0.1821 0.1928 0.3497 0.3361 0.2867 0.2867 0.2539 0.2539 0.3105 0.2990 0.2920 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.98945828 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403150.29857655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78593709 PAW double counting = 61539.25834165 -59917.69549279 entropy T*S EENTRO = 0.01057582 eigenvalues EBANDS = -2300.43170399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05307347 eV energy without entropy = -417.06364929 energy(sigma->0) = -417.05659874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 147) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7055 total energy-change (2. order) :-0.9459785E-02 (-0.2503984E-05) number of electron 674.0000009 magnetization 0.8343815 augmentation part 199.7941810 magnetization -0.0809100 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.724859 electrons x Angstroem Tr[quadrupol] -14429.963454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015371 eV added-field ion interaction -70.979860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42850E+00 rms(broyden)= 0.42850E+00 rms(prec ) = 0.50668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0722 15.6515 5.0888 2.6127 2.0841 1.7333 1.7333 1.0092 1.0092 1.1181 1.1181 0.9174 0.9174 0.8209 0.8209 0.8348 0.0252 0.0050 0.0231 0.3110 0.3110 0.5747 0.4922 0.4922 0.4949 0.3810 0.3810 0.3730 0.1645 0.1716 0.1716 0.1772 0.1847 0.1929 0.3294 0.3294 0.2970 0.2970 0.2565 0.2657 0.2657 0.2934 0.3005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.65706087 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403151.21525286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78511453 PAW double counting = 61538.78644473 -59917.22314393 entropy T*S EENTRO = 0.01058820 eigenvalues EBANDS = -2299.19173180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06253325 eV energy without entropy = -417.07312145 energy(sigma->0) = -417.06606265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 148) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5144 total energy-change (2. order) :-0.5818965E-03 (-0.2536020E-06) number of electron 674.0000009 magnetization 0.8344021 augmentation part 199.7940965 magnetization -0.0808249 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.725150 electrons x Angstroem Tr[quadrupol] -14429.965952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015384 eV added-field ion interaction -71.008331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42850E+00 rms(broyden)= 0.42850E+00 rms(prec ) = 0.50667E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0864 15.6100 5.0322 2.9971 2.3371 1.7574 1.7574 1.1397 1.1397 1.2730 1.2730 0.9258 0.9258 0.8446 0.8093 0.8093 0.0258 0.0045 0.0177 0.3473 0.3473 0.5568 0.5171 0.5171 0.4356 0.4356 0.4897 0.4122 0.1654 0.1714 0.1714 0.1754 0.1830 0.1947 0.3508 0.3188 0.3030 0.3030 0.2939 0.2790 0.2790 0.2587 0.2655 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.62857774 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403151.29926166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78510639 PAW double counting = 61538.69887792 -59917.13560026 entropy T*S EENTRO = 0.01058832 eigenvalues EBANDS = -2299.07979061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06311515 eV energy without entropy = -417.07370347 energy(sigma->0) = -417.06664459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 149) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.2529093E-03 (-0.4460857E-07) number of electron 674.0000009 magnetization 0.7989514 augmentation part 199.7941050 magnetization -0.1163049 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.725028 electrons x Angstroem Tr[quadrupol] -14429.965120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015379 eV added-field ion interaction -70.996364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42850E+00 rms(broyden)= 0.42850E+00 rms(prec ) = 0.50666E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1328 18.4790 4.6050 3.3668 2.4740 1.6713 1.6713 1.1312 1.1312 1.1999 1.1999 0.9776 0.9776 0.9006 0.8554 0.6756 0.6756 0.0255 0.5466 0.5466 0.0066 0.0165 0.3307 0.3307 0.4989 0.4369 0.4369 0.3373 0.3373 0.1654 0.1713 0.1713 0.1752 0.1868 0.3485 0.1940 0.3197 0.3197 0.2807 0.2807 0.2639 0.2639 0.2673 0.3001 0.2942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.64055032 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403151.26960221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78503323 PAW double counting = 61538.72108466 -59917.15780301 entropy T*S EENTRO = 0.01058848 eigenvalues EBANDS = -2299.12110072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06286224 eV energy without entropy = -417.07345072 energy(sigma->0) = -417.06639173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 150) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10122 total energy-change (2. order) : 0.2574493E-01 (-0.1107056E-03) number of electron 674.0000009 magnetization 0.7314792 augmentation part 199.7955833 magnetization -0.1837965 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.715088 electrons x Angstroem Tr[quadrupol] -14429.900070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014960 eV added-field ion interaction -70.023018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42935E+00 rms(broyden)= 0.42935E+00 rms(prec ) = 0.50682E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1900 21.7703 3.3887 2.8454 2.0495 1.4706 1.3568 0.8835 0.8835 1.0356 0.9088 0.9088 0.6710 0.6710 0.8457 0.7982 0.6874 0.0238 0.0039 0.0207 0.5444 0.4646 0.4646 0.3346 0.3346 0.3793 0.1659 0.1732 0.1791 0.1791 0.1980 0.2157 0.3396 0.3396 0.3265 0.3265 0.3078 0.2655 0.2655 0.2857 0.2857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1283.61431431 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403148.75757812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77834988 PAW double counting = 61538.79754949 -59917.23432878 entropy T*S EENTRO = 0.01060123 eigenvalues EBANDS = -2302.57441235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03711731 eV energy without entropy = -417.04771854 energy(sigma->0) = -417.04065105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 151) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12856 total energy-change (2. order) : 0.4148403E-01 (-0.4602759E-03) number of electron 674.0000009 magnetization 0.7952498 augmentation part 199.7967162 magnetization -0.1198265 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.701693 electrons x Angstroem Tr[quadrupol] -14429.797053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014405 eV added-field ion interaction -68.711414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43263E+00 rms(broyden)= 0.43263E+00 rms(prec ) = 0.50902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1719 21.5395 3.6285 2.8338 2.0606 1.4381 1.4319 0.9012 0.9012 1.0332 0.9138 0.9138 0.6409 0.6409 0.7976 0.7976 0.7070 0.0211 0.5900 0.0041 0.0215 0.4967 0.4967 0.3513 0.3513 0.1659 0.1732 0.1771 0.1771 0.1995 0.2193 0.3240 0.3240 0.3628 0.3553 0.3553 0.2695 0.2695 0.2729 0.2967 0.2967 0.2959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.92647343 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403145.17025426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76679316 PAW double counting = 61538.54697696 -59916.98393862 entropy T*S EENTRO = 0.01061043 eigenvalues EBANDS = -2307.42068139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99563328 eV energy without entropy = -417.00624371 energy(sigma->0) = -416.99917009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 152) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10610 total energy-change (2. order) :-0.3058857E-01 (-0.2784795E-03) number of electron 674.0000009 magnetization 0.8075272 augmentation part 199.7960556 magnetization -0.1077319 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.710155 electrons x Angstroem Tr[quadrupol] -14429.869861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014754 eV added-field ion interaction -69.540034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42907E+00 rms(broyden)= 0.42907E+00 rms(prec ) = 0.50647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2060 22.5440 3.5429 3.5429 2.0687 1.4378 1.4378 1.0089 1.0089 1.0236 0.9721 0.9721 0.8755 0.8755 0.6500 0.6500 0.7500 0.6859 0.0179 0.0038 0.0207 0.4580 0.4580 0.4715 0.3014 0.3014 0.1661 0.1738 0.1766 0.1766 0.2001 0.3802 0.2214 0.3365 0.3365 0.3539 0.3347 0.2724 0.2724 0.2737 0.3031 0.3031 0.2918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.09750397 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403147.62400699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77434889 PAW double counting = 61538.68721739 -59917.12259170 entropy T*S EENTRO = 0.01059344 eigenvalues EBANDS = -2304.17767386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02622185 eV energy without entropy = -417.03681529 energy(sigma->0) = -417.02975299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 153) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7386 total energy-change (2. order) : 0.3239303E-02 (-0.8207811E-05) number of electron 674.0000009 magnetization 0.8033473 augmentation part 199.7962873 magnetization -0.1117851 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.709542 electrons x Angstroem Tr[quadrupol] -14429.759094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014729 eV added-field ion interaction -71.596982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42790E+00 rms(broyden)= 0.42790E+00 rms(prec ) = 0.50553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2167 22.6313 3.7381 3.7381 2.1815 1.5739 1.5739 1.1227 1.1227 1.2073 0.9778 0.9778 0.8861 0.8861 0.7646 0.6860 0.6057 0.6057 0.5758 0.0297 0.0029 0.0156 0.4712 0.4712 0.3017 0.3017 0.3869 0.3869 0.1661 0.1734 0.1734 0.1775 0.1910 0.2162 0.3533 0.3185 0.3185 0.2612 0.2739 0.2739 0.2896 0.3109 0.2996 0.2996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.04058211 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403147.41220674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77611603 PAW double counting = 61538.58530049 -59917.02019689 entropy T*S EENTRO = 0.01059177 eigenvalues EBANDS = -2302.33155633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02298255 eV energy without entropy = -417.03357431 energy(sigma->0) = -417.02651314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 154) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5240 total energy-change (2. order) : 0.2615502E-03 (-0.1201979E-05) number of electron 674.0000009 magnetization 0.8073467 augmentation part 199.7962467 magnetization -0.1078095 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.709529 electrons x Angstroem Tr[quadrupol] -14429.758065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014728 eV added-field ion interaction -71.595632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42823E+00 rms(broyden)= 0.42823E+00 rms(prec ) = 0.50584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1979 22.3991 3.7441 3.7441 2.2950 1.5750 1.5750 1.3066 0.8893 0.8893 1.0686 1.0686 0.9965 0.9965 0.6676 0.6676 0.7524 0.7138 0.0518 0.5894 0.0019 0.0158 0.4603 0.4603 0.2989 0.2989 0.3884 0.3884 0.3778 0.1654 0.1723 0.1723 0.1773 0.1935 0.2173 0.3173 0.3173 0.2565 0.3010 0.3010 0.2764 0.2801 0.2801 0.3102 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.04193244 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403147.37008542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77532243 PAW double counting = 61538.65478101 -59917.08986127 entropy T*S EENTRO = 0.01059161 eigenvalues EBANDS = -2302.37378881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02272100 eV energy without entropy = -417.03331260 energy(sigma->0) = -417.02625153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 155) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5777 total energy-change (2. order) :-0.7772153E-02 (-0.1709925E-05) number of electron 674.0000009 magnetization 0.5505143 augmentation part 199.7958613 magnetization -0.3647140 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.712108 electrons x Angstroem Tr[quadrupol] -14429.776388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014835 eV added-field ion interaction -71.855951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42856E+00 rms(broyden)= 0.42856E+00 rms(prec ) = 0.50630E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1131 17.8296 3.2616 2.6286 1.8580 1.8580 1.7441 1.1943 1.1943 0.8388 0.8388 0.9385 0.9385 0.6892 0.6892 0.7613 0.0260 0.6067 0.0008 0.0283 0.4450 0.4450 0.5015 0.3559 0.3559 0.4121 0.1662 0.1717 0.1875 0.2026 0.3705 0.3705 0.2293 0.3331 0.3193 0.3016 0.3016 0.2729 0.2729 0.2851 0.2981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1281.78150649 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403148.02320213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77490197 PAW double counting = 61538.66994427 -59917.10486086 entropy T*S EENTRO = 0.01058523 eigenvalues EBANDS = -2301.46775513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03049315 eV energy without entropy = -417.04107838 energy(sigma->0) = -417.03402156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 156) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16429 total energy-change (2. order) : 0.1695015E+00 (-0.4312664E-02) number of electron 674.0000009 magnetization 0.6450755 augmentation part 199.8002666 magnetization -0.2662766 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.667156 electrons x Angstroem Tr[quadrupol] -14429.447411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013022 eV added-field ion interaction -67.319952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44454E+00 rms(broyden)= 0.44454E+00 rms(prec ) = 0.51691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1443 19.6222 3.1849 2.9218 1.8633 1.8633 1.7853 1.2010 1.2010 0.8113 0.8113 0.9405 0.9405 0.6571 0.6571 0.7459 0.7459 0.0260 0.0010 0.0214 0.4660 0.4660 0.5066 0.4190 0.3323 0.3323 0.3770 0.3770 0.1657 0.1718 0.2015 0.1843 0.2293 0.3503 0.2685 0.2685 0.2645 0.3277 0.3171 0.3121 0.2935 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.31931852 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403135.92018697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75588897 PAW double counting = 61537.12826845 -59915.56909695 entropy T*S EENTRO = 0.01068641 eigenvalues EBANDS = -2317.91425706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86099162 eV energy without entropy = -416.87167803 energy(sigma->0) = -416.86455376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 157) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12298 total energy-change (2. order) :-0.6967840E-01 (-0.6311706E-03) number of electron 674.0000009 magnetization 0.6727748 augmentation part 199.7979496 magnetization -0.2382501 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.683812 electrons x Angstroem Tr[quadrupol] -14429.569053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013680 eV added-field ion interaction -69.000667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43432E+00 rms(broyden)= 0.43432E+00 rms(prec ) = 0.50897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1993 22.3204 3.1079 3.1079 1.8735 1.8661 1.8661 1.1890 1.1890 1.0001 1.0001 0.8353 0.8353 0.6335 0.6335 0.7744 0.7252 0.0254 0.0013 0.0207 0.4752 0.4752 0.4762 0.4762 0.3867 0.3867 0.4211 0.1656 0.1717 0.1822 0.3596 0.3596 0.2041 0.2216 0.2762 0.2762 0.2489 0.3279 0.3170 0.2754 0.3051 0.2918 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.63794593 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403140.51462260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76543912 PAW double counting = 61536.45778378 -59914.89708162 entropy T*S EENTRO = 0.01066868 eigenvalues EBANDS = -2311.71919033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93067002 eV energy without entropy = -416.94133870 energy(sigma->0) = -416.93422625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 158) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9496 total energy-change (2. order) :-0.1389482E-01 (-0.7392252E-04) number of electron 674.0000009 magnetization 0.6962553 augmentation part 199.7972183 magnetization -0.2139579 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.687750 electrons x Angstroem Tr[quadrupol] -14429.509975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013838 eV added-field ion interaction -71.450065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43117E+00 rms(broyden)= 0.43117E+00 rms(prec ) = 0.50651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2541 24.5331 3.2419 3.2419 2.1980 1.8513 1.8513 1.3137 1.3137 0.8562 0.8562 1.0052 1.0052 0.6866 0.6866 0.7583 0.6808 0.5298 0.5298 0.0207 0.0253 0.0028 0.4838 0.4838 0.3915 0.3915 0.4009 0.4009 0.1656 0.1706 0.1763 0.3657 0.1945 0.2899 0.2899 0.2261 0.2477 0.2477 0.3321 0.2708 0.3171 0.2873 0.3078 0.2976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.18838918 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403141.57039470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77053468 PAW double counting = 61536.07640240 -59914.51570393 entropy T*S EENTRO = 0.01066158 eigenvalues EBANDS = -2308.23284105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94456484 eV energy without entropy = -416.95522642 energy(sigma->0) = -416.94811870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 159) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8593 total energy-change (2. order) :-0.5731660E-02 (-0.4841992E-04) number of electron 674.0000009 magnetization 0.7255769 augmentation part 199.7972804 magnetization -0.1841815 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.689042 electrons x Angstroem Tr[quadrupol] -14429.442930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013890 eV added-field ion interaction -73.640083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42844E+00 rms(broyden)= 0.42844E+00 rms(prec ) = 0.50413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2558 24.4207 3.4790 3.4790 2.7328 1.8388 1.7756 1.2972 1.2972 0.9240 0.9240 0.9999 0.9999 0.7646 0.7646 0.7567 0.5194 0.5194 0.6347 0.0106 0.0001 0.0335 0.4890 0.4890 0.4424 0.4424 0.3695 0.3695 0.1656 0.1706 0.1846 0.1965 0.2019 0.3663 0.2820 0.2820 0.3457 0.2467 0.2606 0.3171 0.2959 0.2959 0.2805 0.2899 0.2994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1279.99831955 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403142.02693699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77540448 PAW double counting = 61535.72467369 -59914.16412235 entropy T*S EENTRO = 0.01066820 eigenvalues EBANDS = -2305.59669010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95029650 eV energy without entropy = -416.96096470 energy(sigma->0) = -416.95385257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 160) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9623 total energy-change (2. order) : 0.2741443E-02 (-0.9721660E-04) number of electron 674.0000009 magnetization 0.7758913 augmentation part 199.7978580 magnetization -0.1330168 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.687328 electrons x Angstroem Tr[quadrupol] -14429.438879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013821 eV added-field ion interaction -73.456937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42429E+00 rms(broyden)= 0.42429E+00 rms(prec ) = 0.50022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2475 22.4849 3.5281 2.3975 2.3975 2.0095 1.8937 1.1979 1.1979 0.9304 0.9304 0.9182 0.9182 0.7423 0.6305 0.6305 0.4995 0.4995 0.0059 0.0059 0.0443 0.5542 0.4425 0.4076 0.3842 0.3842 0.1665 0.1762 0.1877 0.2198 0.2198 0.3390 0.3307 0.3307 0.2537 0.2537 0.2507 0.2893 0.2893 0.2844 0.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1280.18153434 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403141.83835978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78346753 PAW double counting = 61535.10180592 -59913.54150639 entropy T*S EENTRO = 0.01068585 eigenvalues EBANDS = -2305.97356955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94755506 eV energy without entropy = -416.95824091 energy(sigma->0) = -416.95111701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 161) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11737 total energy-change (2. order) : 0.3186903E-02 (-0.3415301E-03) number of electron 674.0000009 magnetization 0.8312179 augmentation part 199.7985569 magnetization -0.0768513 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.686942 electrons x Angstroem Tr[quadrupol] -14429.430616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013805 eV added-field ion interaction -73.415643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41833E+00 rms(broyden)= 0.41833E+00 rms(prec ) = 0.49478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2523 23.2435 3.6665 2.3774 2.3774 2.0370 1.9232 1.2503 1.2503 0.9635 0.9635 0.9290 0.9290 0.7469 0.6333 0.6333 0.5111 0.5111 0.0089 0.0005 0.0495 0.5538 0.4423 0.3943 0.3943 0.4076 0.1665 0.1735 0.1859 0.2027 0.2293 0.2293 0.2803 0.2803 0.3389 0.3329 0.3329 0.2450 0.2982 0.2982 0.2794 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1280.22284378 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403141.91691942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80077757 PAW double counting = 61534.59547572 -59913.03538219 entropy T*S EENTRO = 0.01068536 eigenvalues EBANDS = -2305.95023598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94436815 eV energy without entropy = -416.95505351 energy(sigma->0) = -416.94792994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 162) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10805 total energy-change (2. order) : 0.9482811E-02 (-0.2492056E-03) number of electron 674.0000009 magnetization 0.8582090 augmentation part 199.7995075 magnetization -0.0498197 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.684786 electrons x Angstroem Tr[quadrupol] -14429.418852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013719 eV added-field ion interaction -73.185237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41423E+00 rms(broyden)= 0.41423E+00 rms(prec ) = 0.49106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2345 22.7102 3.7419 2.7991 2.0975 2.0975 1.9428 1.2468 1.2468 1.0842 1.0842 0.9790 0.9790 0.7492 0.6616 0.4887 0.4887 0.5756 0.5661 0.5661 0.0207 0.0030 0.0548 0.4225 0.4225 0.3883 0.3883 0.2586 0.2586 0.3574 0.1647 0.1673 0.1750 0.1857 0.2021 0.3368 0.2449 0.2573 0.2573 0.3024 0.3024 0.2990 0.2730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1280.45333623 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403141.57582605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81455568 PAW double counting = 61534.20252800 -59912.64238194 entropy T*S EENTRO = 0.01070320 eigenvalues EBANDS = -2306.52618747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93488534 eV energy without entropy = -416.94558854 energy(sigma->0) = -416.93845308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 163) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10380 total energy-change (2. order) : 0.2996528E-01 (-0.7634401E-04) number of electron 674.0000009 magnetization 0.8816547 augmentation part 199.8016012 magnetization -0.0265609 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.675384 electrons x Angstroem Tr[quadrupol] -14429.353956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013345 eV added-field ion interaction -72.180408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41122E+00 rms(broyden)= 0.41122E+00 rms(prec ) = 0.48795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2344 22.9809 3.9366 2.7979 2.1016 2.1016 1.8312 1.5346 1.3250 1.3250 0.9939 0.9939 1.0157 0.2950 0.7552 0.6756 0.6242 0.5767 0.5767 0.0015 0.0351 0.0351 0.4823 0.4823 0.3896 0.3896 0.3902 0.3867 0.3867 0.1933 0.1933 0.1682 0.1737 0.1737 0.1875 0.3334 0.3076 0.3076 0.3004 0.2963 0.2484 0.2484 0.2717 0.2562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1281.45853973 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403139.27925092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82387484 PAW double counting = 61533.93175289 -59912.37153370 entropy T*S EENTRO = 0.01072171 eigenvalues EBANDS = -2309.80741161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90492006 eV energy without entropy = -416.91564177 energy(sigma->0) = -416.90849396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 164) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11899 total energy-change (2. order) : 0.5275487E-01 (-0.8445784E-04) number of electron 674.0000009 magnetization 0.9797997 augmentation part 199.8050040 magnetization 0.0707076 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.658098 electrons x Angstroem Tr[quadrupol] -14429.231252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012670 eV added-field ion interaction -70.333076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40732E+00 rms(broyden)= 0.40732E+00 rms(prec ) = 0.48369E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2593 21.4806 3.7438 4.0423 2.6990 2.2500 2.2500 1.8099 1.3534 1.3534 1.2224 0.9336 0.9336 0.9941 0.6682 0.6682 0.0200 0.0043 0.0201 0.7060 0.6240 0.6056 0.6056 0.4580 0.3781 0.3781 0.4068 0.1665 0.1749 0.1749 0.1847 0.1928 0.3654 0.3654 0.2267 0.2606 0.2606 0.2535 0.2686 0.3375 0.3375 0.3264 0.2938 0.3046 0.3046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1283.30654604 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403134.88202793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83414642 PAW double counting = 61533.89538285 -59912.33533566 entropy T*S EENTRO = 0.01074167 eigenvalues EBANDS = -2316.01000560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85216519 eV energy without entropy = -416.86290686 energy(sigma->0) = -416.85574574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 165) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14924 total energy-change (2. order) : 0.1032450E+00 (-0.9469945E-03) number of electron 674.0000009 magnetization 0.9023885 augmentation part 199.8113568 magnetization -0.0072679 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.629109 electrons x Angstroem Tr[quadrupol] -14429.035804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011579 eV added-field ion interaction -67.234887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40018E+00 rms(broyden)= 0.40018E+00 rms(prec ) = 0.47585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1158 13.5167 3.8842 3.8956 2.6206 2.2988 2.2988 1.5818 1.5818 1.1073 1.1073 0.9476 0.8195 0.8195 0.0497 0.0048 0.0111 0.5025 0.5025 0.5950 0.5234 0.5234 0.3295 0.3295 0.4476 0.4476 0.1668 0.1744 0.1862 0.1862 0.1934 0.3627 0.3440 0.2405 0.2500 0.2598 0.3215 0.2916 0.2916 0.3089 0.3089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.40582684 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403127.62263521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86767746 PAW double counting = 61533.65276943 -59912.09302760 entropy T*S EENTRO = 0.01078449 eigenvalues EBANDS = -2326.29870259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74892017 eV energy without entropy = -416.75970465 energy(sigma->0) = -416.75251499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 166) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14062 total energy-change (2. order) : 0.5114893E-01 (-0.6422403E-03) number of electron 674.0000009 magnetization 1.0101796 augmentation part 199.8145326 magnetization 0.1001449 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.603586 electrons x Angstroem Tr[quadrupol] -14428.851525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010658 eV added-field ion interaction -64.507162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39627E+00 rms(broyden)= 0.39627E+00 rms(prec ) = 0.47160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1545 13.2517 6.5307 3.8873 2.6399 2.2511 2.2511 1.5729 1.5729 1.1095 1.1095 0.9447 0.8216 0.8216 0.6344 0.4978 0.4978 0.0148 0.0047 0.0155 0.5428 0.5428 0.4462 0.4462 0.3540 0.3540 0.3784 0.1667 0.1752 0.1856 0.1856 0.1934 0.3510 0.2457 0.2457 0.2633 0.3140 0.3140 0.3078 0.3078 0.3020 0.2841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.13447254 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403120.50517036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85161545 PAW double counting = 61534.01638957 -59912.45731122 entropy T*S EENTRO = 0.01078899 eigenvalues EBANDS = -2336.07694323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69777123 eV energy without entropy = -416.70856023 energy(sigma->0) = -416.70136756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 167) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13893 total energy-change (2. order) : 0.7698916E-01 (-0.1011514E-02) number of electron 674.0000009 magnetization 1.0245720 augmentation part 199.8191835 magnetization 0.1140323 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.585322 electrons x Angstroem Tr[quadrupol] -14428.715999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010023 eV added-field ion interaction -62.555216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39229E+00 rms(broyden)= 0.39229E+00 rms(prec ) = 0.46709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2169 13.0965 9.5676 3.9210 2.7916 2.2239 2.2239 1.5682 1.5682 1.1308 1.1308 0.9559 0.9559 0.7977 0.7977 0.0021 0.0025 0.0192 0.4926 0.4926 0.5691 0.5421 0.5421 0.4565 0.4224 0.1667 0.1756 0.1878 0.1878 0.1937 0.2868 0.2868 0.3588 0.3588 0.3500 0.2506 0.2506 0.2611 0.3019 0.3019 0.3077 0.3077 0.3025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.08705399 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403115.89878131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88685689 PAW double counting = 61533.31909728 -59911.75944992 entropy T*S EENTRO = 0.01081169 eigenvalues EBANDS = -2342.59475771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62078208 eV energy without entropy = -416.63159377 energy(sigma->0) = -416.62438597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 168) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10605 total energy-change (2. order) : 0.3526035E-01 (-0.4199422E-04) number of electron 674.0000009 magnetization 1.0282721 augmentation part 199.8213716 magnetization 0.1174869 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.574454 electrons x Angstroem Tr[quadrupol] -14428.635713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009654 eV added-field ion interaction -61.393713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39064E+00 rms(broyden)= 0.39064E+00 rms(prec ) = 0.46497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2324 13.0767 10.0344 4.2277 2.8317 2.2435 2.2435 1.5829 1.5829 1.5534 1.1126 1.1126 0.9547 0.8072 0.8072 0.0123 0.0123 0.0018 0.4850 0.4850 0.5539 0.5539 0.5548 0.5548 0.2978 0.2978 0.4534 0.4339 0.1667 0.1747 0.1816 0.1816 0.1923 0.2261 0.3425 0.3425 0.2536 0.2601 0.2687 0.3224 0.3075 0.3075 0.2988 0.2988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.24892525 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403112.99718088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89430314 PAW double counting = 61533.14893109 -59911.58935031 entropy T*S EENTRO = 0.01082229 eigenvalues EBANDS = -2346.63035933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58552172 eV energy without entropy = -416.59634402 energy(sigma->0) = -416.58912916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 169) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7145 total energy-change (2. order) : 0.1085269E-01 (-0.3049527E-05) number of electron 674.0000009 magnetization 1.0277870 augmentation part 199.8220694 magnetization 0.1168206 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.570851 electrons x Angstroem Tr[quadrupol] -14428.608383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009534 eV added-field ion interaction -61.008707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39016E+00 rms(broyden)= 0.39016E+00 rms(prec ) = 0.46436E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2212 13.2780 9.5152 4.5070 2.7516 2.1521 2.1521 1.8998 1.6869 1.6869 1.0917 1.0917 0.9744 0.8642 0.7725 0.7725 0.0270 0.0045 0.0018 0.4936 0.4936 0.5995 0.5267 0.5267 0.3075 0.3075 0.4429 0.4346 0.1667 0.1739 0.1841 0.1841 0.1915 0.3437 0.3437 0.2194 0.3161 0.3161 0.3029 0.3029 0.2959 0.2430 0.2696 0.2565 0.2584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.63405181 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403112.02498219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89608072 PAW double counting = 61533.11798086 -59911.55837139 entropy T*S EENTRO = 0.01082478 eigenvalues EBANDS = -2347.97864065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57466903 eV energy without entropy = -416.58549381 energy(sigma->0) = -416.57827729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 170) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5840 total energy-change (2. order) :-0.1498143E-02 (-0.2602027E-06) number of electron 674.0000009 magnetization 0.6723655 augmentation part 199.8219885 magnetization -0.2385720 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.571364 electrons x Angstroem Tr[quadrupol] -14428.612208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009551 eV added-field ion interaction -61.063447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39021E+00 rms(broyden)= 0.39021E+00 rms(prec ) = 0.46443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9155 5.2030 5.2030 2.5731 2.5731 2.1349 0.8771 0.8771 1.5521 1.5521 1.2501 1.2501 0.9819 0.9819 0.9454 0.9454 0.7548 0.6491 0.0085 0.0045 0.5167 0.5167 0.1303 0.4254 0.3269 0.3269 0.3939 0.1726 0.1848 0.1935 0.2183 0.2512 0.2512 0.2699 0.2699 0.3325 0.2819 0.3065 0.3065 0.3165 0.3089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.57929535 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403112.16386023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89585356 PAW double counting = 61533.11953726 -59911.55992905 entropy T*S EENTRO = 0.01082392 eigenvalues EBANDS = -2347.78627499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57616718 eV energy without entropy = -416.58699109 energy(sigma->0) = -416.57977515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 171) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17194 total energy-change (2. order) : 0.1494619E+00 (-0.1047290E-01) number of electron 674.0000009 magnetization 0.8182047 augmentation part 199.8314707 magnetization -0.0924974 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.503366 electrons x Angstroem Tr[quadrupol] -14428.167935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007413 eV added-field ion interaction -53.796318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39191E+00 rms(broyden)= 0.39191E+00 rms(prec ) = 0.46140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9872 6.6083 4.5663 5.0465 2.5772 1.8971 1.8971 1.6020 1.2735 1.2735 1.3091 1.3091 0.9850 0.9137 0.9137 0.7942 0.0623 0.6438 0.0123 0.0042 0.5435 0.5435 0.1225 0.3348 0.3348 0.4209 0.1787 0.1826 0.1954 0.3937 0.2165 0.3694 0.3066 0.3066 0.2503 0.2578 0.2752 0.2962 0.3186 0.3145 0.3145 0.3089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.84856208 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403093.58774342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83248870 PAW double counting = 61535.91706284 -59914.36500881 entropy T*S EENTRO = 0.01092782 eigenvalues EBANDS = -2373.41138152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42670530 eV energy without entropy = -416.43763312 energy(sigma->0) = -416.43034790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 172) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15250 total energy-change (2. order) : 0.8273127E-01 (-0.1565646E-02) number of electron 674.0000009 magnetization 0.8533642 augmentation part 199.8386109 magnetization -0.0583394 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.471554 electrons x Angstroem Tr[quadrupol] -14427.940231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006505 eV added-field ion interaction -50.396516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37352E+00 rms(broyden)= 0.37352E+00 rms(prec ) = 0.44373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0139 7.1259 5.5594 5.0887 2.7478 1.8917 1.7075 1.7075 1.5012 1.5012 1.1525 1.1525 0.9719 0.8846 0.8846 0.7938 0.6125 0.6125 0.0176 0.0176 0.0026 0.6057 0.4944 0.1262 0.3343 0.3343 0.4212 0.3973 0.1661 0.1822 0.1897 0.2052 0.2144 0.3080 0.3080 0.3261 0.3261 0.3187 0.3094 0.2934 0.2531 0.2614 0.2755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.24927139 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403085.33155987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87027057 PAW double counting = 61535.34782012 -59913.79649924 entropy T*S EENTRO = 0.01096971 eigenvalues EBANDS = -2385.02263373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34397402 eV energy without entropy = -416.35494373 energy(sigma->0) = -416.34763059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 173) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10528 total energy-change (2. order) : 0.1615214E-01 (-0.8815975E-04) number of electron 674.0000009 magnetization 0.8560510 augmentation part 199.8396928 magnetization -0.0560124 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.466424 electrons x Angstroem Tr[quadrupol] -14427.903583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006365 eV added-field ion interaction -49.848258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37077E+00 rms(broyden)= 0.37077E+00 rms(prec ) = 0.44112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0367 7.3590 5.9554 5.1217 2.8571 2.5063 1.7507 1.7507 1.4883 1.4883 0.9716 0.9716 1.0346 1.0346 1.0079 0.8274 0.8274 0.6559 0.0173 0.0173 0.0004 0.5595 0.5595 0.1244 0.3334 0.3334 0.4254 0.3972 0.1741 0.1776 0.1800 0.1943 0.2155 0.2434 0.2563 0.3039 0.3039 0.3340 0.2734 0.3201 0.3201 0.2886 0.3032 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.79766991 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403083.90710686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87744079 PAW double counting = 61535.42227570 -59913.87151652 entropy T*S EENTRO = 0.01094393 eigenvalues EBANDS = -2386.98591586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32782189 eV energy without entropy = -416.33876582 energy(sigma->0) = -416.33146986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 174) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7365 total energy-change (2. order) : 0.5200261E-02 (-0.3046755E-05) number of electron 674.0000009 magnetization 0.8811109 augmentation part 199.8402460 magnetization -0.0310964 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.464424 electrons x Angstroem Tr[quadrupol] -14427.889320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006310 eV added-field ion interaction -49.634416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37033E+00 rms(broyden)= 0.37033E+00 rms(prec ) = 0.44066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0666 7.1868 7.4181 5.1650 2.8827 2.7576 1.7140 1.7140 1.4901 1.4901 1.2505 1.2505 1.0094 1.0094 0.9518 0.8888 0.8182 0.0414 0.0096 0.0016 0.6227 0.5596 0.5596 0.1266 0.4506 0.3400 0.3400 0.4062 0.1659 0.3796 0.1750 0.1878 0.2007 0.2089 0.2490 0.2490 0.3244 0.3244 0.2563 0.2840 0.2840 0.2764 0.3063 0.3063 0.2987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.01156662 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403083.15818395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87572859 PAW double counting = 61535.84334073 -59914.29357870 entropy T*S EENTRO = 0.01095178 eigenvalues EBANDS = -2387.94083370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32262163 eV energy without entropy = -416.33357341 energy(sigma->0) = -416.32627222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 175) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10605 total energy-change (2. order) : 0.3588175E-01 (-0.5521070E-04) number of electron 674.0000009 magnetization 1.3493776 augmentation part 199.8431055 magnetization 0.4367777 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.451920 electrons x Angstroem Tr[quadrupol] -14427.798364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005975 eV added-field ion interaction -48.298169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36693E+00 rms(broyden)= 0.36693E+00 rms(prec ) = 0.43692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7660 3.3834 3.1810 2.4114 1.8760 1.5477 1.5477 1.4729 1.4729 1.0346 1.0346 0.8754 0.8754 0.8104 0.8104 0.7030 0.6446 0.6446 0.0141 0.5368 0.1004 0.4292 0.3879 0.3879 0.1719 0.1780 0.1929 0.1929 0.2071 0.2265 0.2265 0.3526 0.3184 0.3184 0.2607 0.2725 0.2794 0.3331 0.2989 0.3142 0.3142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.34814846 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -403079.67929495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88366310 PAW double counting = 61536.10510204 -59914.55624983 entropy T*S EENTRO = 0.01099194 eigenvalues EBANDS = -2392.72748765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28673988 eV energy without entropy = -416.29773181 energy(sigma->0) = -416.29040386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 176) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1418057E+02 (-0.3201991E+00) number of electron 674.0000010 magnetization 1.3710792 augmentation part 202.7645911 magnetization 0.9423548 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 1.752383 electrons x Angstroem Tr[quadrupol] -14410.924322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.089839 eV added-field ion interaction 166.368851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26778E+01 rms(broyden)= 0.26750E+01 rms(prec ) = 0.32477E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7678 3.3651 3.2719 2.7088 1.8288 1.7254 1.6200 1.6200 1.4857 1.0879 1.0879 0.8699 0.8699 0.8027 0.8027 0.6981 0.6358 0.6358 0.0027 0.0141 0.5425 0.0987 0.4120 0.4120 0.4264 0.1724 0.1779 0.1934 0.1934 0.2112 0.2314 0.2314 0.3537 0.3352 0.3196 0.3196 0.2626 0.2843 0.2843 0.2852 0.2852 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1519.93130393 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402489.75960695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94468835 PAW double counting = 61571.66774962 -59950.19056230 entropy T*S EENTRO = -0.01407216 eigenvalues EBANDS = -3212.37519289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.46730538 eV energy without entropy = -430.45323322 energy(sigma->0) = -430.46261466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 177) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17448 total energy-change (2. order) : 0.2060346E+01 (-0.3334466E-02) number of electron 674.0000009 magnetization 1.3817307 augmentation part 202.6224830 magnetization 1.0841081 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 1.645993 electrons x Angstroem Tr[quadrupol] -14411.911937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.079262 eV added-field ion interaction 161.179387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26039E+01 rms(broyden)= 0.26038E+01 rms(prec ) = 0.31452E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7508 3.3678 3.2955 2.6977 1.8183 1.8183 1.5788 1.5788 1.5036 1.1163 1.1163 0.8470 0.8470 0.8062 0.8062 0.6898 0.6245 0.6245 0.0091 0.0153 0.0153 0.5344 0.0958 0.4154 0.4154 0.4263 0.1725 0.1779 0.1936 0.1936 0.2097 0.2314 0.2314 0.3548 0.3353 0.3193 0.3193 0.3160 0.2858 0.2858 0.2945 0.2844 0.2638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1514.75241716 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402516.63245455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90001584 PAW double counting = 61572.88894652 -59951.38735510 entropy T*S EENTRO = -0.01053489 eigenvalues EBANDS = -3178.24638096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.40695896 eV energy without entropy = -428.39642407 energy(sigma->0) = -428.40344733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 178) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13916 total energy-change (2. order) :-0.1752931E-01 (-0.1127092E-03) number of electron 674.0000009 magnetization 1.3633778 augmentation part 202.6224492 magnetization 1.0637888 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 1.644894 electrons x Angstroem Tr[quadrupol] -14412.171688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.079156 eV added-field ion interaction 165.979525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26049E+01 rms(broyden)= 0.26049E+01 rms(prec ) = 0.31461E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7358 3.3983 3.2889 2.6984 1.8133 1.8133 1.5774 1.5774 1.5070 1.1140 1.1140 0.8489 0.8489 0.8084 0.8084 0.6958 0.6164 0.6164 0.0554 0.0554 0.0126 0.0317 0.5357 0.0922 0.4158 0.4158 0.4262 0.1726 0.1774 0.1940 0.1940 0.3533 0.2096 0.2345 0.2345 0.3347 0.3191 0.3191 0.3152 0.2849 0.2849 0.2814 0.2814 0.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1519.55266129 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402516.74311409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90338103 PAW double counting = 61573.00918188 -59951.50891194 entropy T*S EENTRO = -0.01068755 eigenvalues EBANDS = -3182.95538591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.42448828 eV energy without entropy = -428.41380073 energy(sigma->0) = -428.42092576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 179) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9534 total energy-change (2. order) : 0.7931594E-01 (-0.1440956E-04) number of electron 674.0000009 magnetization 1.3601891 augmentation part 202.6226289 magnetization 1.0647487 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 1.641462 electrons x Angstroem Tr[quadrupol] -14412.179413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.078826 eV added-field ion interaction 165.633233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26039E+01 rms(broyden)= 0.26039E+01 rms(prec ) = 0.31449E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7297 3.4141 3.2806 2.7010 1.8862 1.6638 1.6638 1.5665 1.5665 1.1159 1.1159 0.1811 0.8479 0.8479 0.8096 0.8096 0.1166 0.6988 0.6173 0.6173 0.0014 0.0150 0.5405 0.0982 0.4181 0.4181 0.4248 0.3513 0.1724 0.1780 0.1898 0.2038 0.2038 0.2063 0.3349 0.3175 0.3175 0.3161 0.2928 0.2928 0.2509 0.2509 0.2523 0.2704 0.2704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1519.20669979 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402517.20575413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91011376 PAW double counting = 61573.04290058 -59951.54633665 entropy T*S EENTRO = -0.01083765 eigenvalues EBANDS = -3182.07034505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.34517234 eV energy without entropy = -428.33433469 energy(sigma->0) = -428.34155979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 180) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7460 total energy-change (2. order) : 0.3993663E-01 (-0.2575662E-05) number of electron 674.0000009 magnetization 1.2954981 augmentation part 202.6225135 magnetization 1.0020750 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 1.639411 electrons x Angstroem Tr[quadrupol] -14412.192901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.078629 eV added-field ion interaction 165.426207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26031E+01 rms(broyden)= 0.26031E+01 rms(prec ) = 0.31441E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6725 2.7237 2.6114 1.9387 1.8805 1.8805 1.6656 1.3336 1.2252 0.9255 0.9255 0.8981 0.2488 0.7495 0.7495 0.0855 0.0855 0.5770 0.5770 0.0231 0.4225 0.4225 0.4169 0.4169 0.1287 0.1891 0.1891 0.1741 0.1830 0.1830 0.1967 0.3266 0.3266 0.3221 0.3171 0.2400 0.2400 0.2820 0.2783 0.2783 0.2626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1518.99987067 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402517.59630271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91139129 PAW double counting = 61573.34231655 -59951.84704390 entropy T*S EENTRO = -0.01085014 eigenvalues EBANDS = -3181.43300450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.30523571 eV energy without entropy = -428.29438558 energy(sigma->0) = -428.30161900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 181) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14645 total energy-change (2. order) : 0.1758583E+00 (-0.1158193E-03) number of electron 674.0000009 magnetization 1.3702968 augmentation part 202.6283701 magnetization 1.0860991 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 1.643605 electrons x Angstroem Tr[quadrupol] -14412.144332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.079032 eV added-field ion interaction 165.849440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26005E+01 rms(broyden)= 0.26005E+01 rms(prec ) = 0.31421E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6708 2.7350 2.6231 2.1320 1.8044 1.8044 1.7276 1.3492 1.2348 0.9284 0.9284 0.8912 0.2656 0.2656 0.7533 0.7533 0.5781 0.5781 0.0210 0.0206 0.4266 0.4266 0.4190 0.4190 0.1248 0.1964 0.1964 0.3401 0.3266 0.3233 0.3161 0.2832 0.2832 0.2832 0.2572 0.2572 0.2633 0.2299 0.1742 0.1931 0.1821 0.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1519.42270006 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402516.25817710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97064284 PAW double counting = 61577.76103032 -59956.27075592 entropy T*S EENTRO = -0.01109094 eigenvalues EBANDS = -3183.07211365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.12937736 eV energy without entropy = -428.11828642 energy(sigma->0) = -428.12568038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 182) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13139 total energy-change (2. order) :-0.4668903E-01 (-0.5831637E-04) number of electron 674.0000009 magnetization 1.4218738 augmentation part 202.6247506 magnetization 1.1278968 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 1.644049 electrons x Angstroem Tr[quadrupol] -14412.143164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.079075 eV added-field ion interaction 165.894297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26009E+01 rms(broyden)= 0.26009E+01 rms(prec ) = 0.31421E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6684 2.7478 2.6257 2.1517 1.8104 1.8104 1.7379 1.3410 1.2418 0.3213 0.3213 0.9395 0.9395 0.8851 0.7567 0.7567 0.6124 0.0083 0.0208 0.5233 0.5233 0.4013 0.4013 0.1236 0.3965 0.3965 0.1559 0.1985 0.1985 0.1739 0.1840 0.1894 0.3433 0.3433 0.2234 0.2547 0.2547 0.3235 0.3043 0.3043 0.2860 0.2724 0.2671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1519.46751439 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402516.20257318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94070951 PAW double counting = 61575.90860824 -59954.41279813 entropy T*S EENTRO = -0.01092631 eigenvalues EBANDS = -3183.19498791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.17606639 eV energy without entropy = -428.16514008 energy(sigma->0) = -428.17242428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 183) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12164 total energy-change (2. order) :-0.1043444E+00 (-0.3422628E-04) number of electron 674.0000009 magnetization 1.4442799 augmentation part 202.6226934 magnetization 1.1369817 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 1.647795 electrons x Angstroem Tr[quadrupol] -14412.121127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.079436 eV added-field ion interaction 166.272209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26036E+01 rms(broyden)= 0.26036E+01 rms(prec ) = 0.31440E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6776 2.7350 2.6363 2.2151 1.8074 1.8074 1.7593 1.3245 1.3245 0.3804 0.3804 0.9701 0.9701 0.8982 0.8487 0.7739 0.7739 0.6043 0.5653 0.0080 0.0239 0.4731 0.3994 0.3994 0.1234 0.3878 0.1481 0.1962 0.1962 0.3495 0.3495 0.1729 0.1970 0.1824 0.1886 0.3357 0.3242 0.2973 0.2973 0.2475 0.2598 0.2598 0.2761 0.2682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1519.84506579 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402515.68173331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92779942 PAW double counting = 61575.22992216 -59953.73117799 entropy T*S EENTRO = -0.01058118 eigenvalues EBANDS = -3184.18809273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.28041082 eV energy without entropy = -428.26982964 energy(sigma->0) = -428.27688376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 184) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8128 total energy-change (2. order) : 0.1052545E-01 (-0.5155764E-05) number of electron 674.0000009 magnetization 1.4647337 augmentation part 202.6233723 magnetization 1.1528005 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 1.650244 electrons x Angstroem Tr[quadrupol] -14412.105429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.079672 eV added-field ion interaction 166.519340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26030E+01 rms(broyden)= 0.26030E+01 rms(prec ) = 0.31434E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6888 2.7559 2.6462 2.3060 1.8309 1.8309 1.5902 1.5902 1.4314 1.1433 0.4495 0.4495 0.9399 0.9399 0.8942 0.7878 0.7878 0.6211 0.5602 0.0002 0.0268 0.4834 0.4107 0.4107 0.1123 0.4145 0.2199 0.2199 0.1627 0.1726 0.1780 0.1903 0.1978 0.3463 0.3463 0.3239 0.3239 0.3282 0.2970 0.2970 0.2471 0.2471 0.2509 0.2750 0.2689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1520.09196073 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402515.18996400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91370201 PAW double counting = 61575.06385536 -59953.56522432 entropy T*S EENTRO = -0.01065100 eigenvalues EBANDS = -3184.90195116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.26988538 eV energy without entropy = -428.25923437 energy(sigma->0) = -428.26633504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 185) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9635 total energy-change (2. order) : 0.8412213E-01 (-0.1428880E-04) number of electron 674.0000009 magnetization 1.4460636 augmentation part 202.6229943 magnetization 1.1314457 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 1.650643 electrons x Angstroem Tr[quadrupol] -14412.105711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.079710 eV added-field ion interaction 166.559603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26008E+01 rms(broyden)= 0.26008E+01 rms(prec ) = 0.31408E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6857 2.7561 2.5221 2.3635 1.8202 1.8202 1.7571 1.4187 1.1421 0.4599 0.4599 0.9173 0.9173 0.7504 0.7504 0.6214 0.5895 0.5895 0.0027 0.0365 0.4552 0.1064 0.3943 0.3943 0.3198 0.3198 0.3334 0.3334 0.3431 0.2242 0.2242 0.1659 0.1719 0.1769 0.1899 0.1919 0.3156 0.2882 0.2466 0.2710 0.2657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1520.13218498 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402515.12177888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90020861 PAW double counting = 61575.22778064 -59953.72913908 entropy T*S EENTRO = -0.01075877 eigenvalues EBANDS = -3184.91264776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.18576325 eV energy without entropy = -428.17500447 energy(sigma->0) = -428.18217699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 186) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14096 total energy-change (2. order) : 0.2196243E+00 (-0.1005303E-03) number of electron 674.0000009 magnetization 1.4391460 augmentation part 202.6204939 magnetization 1.1275491 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 1.643926 electrons x Angstroem Tr[quadrupol] -14412.023357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.079063 eV added-field ion interaction 165.881802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25960E+01 rms(broyden)= 0.25960E+01 rms(prec ) = 0.31365E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6801 2.7564 2.4423 2.4423 1.8188 1.8188 1.8219 1.4255 1.1543 0.4639 0.4639 0.9112 0.9112 0.7570 0.7570 0.6343 0.5990 0.5990 0.0046 0.0376 0.4687 0.3933 0.3933 0.1151 0.3692 0.3359 0.3359 0.3317 0.3185 0.3185 0.2165 0.2165 0.2874 0.2874 0.2795 0.2653 0.2452 0.1662 0.1719 0.1901 0.1769 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1519.45503178 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402514.88257090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91748273 PAW double counting = 61571.88721518 -59950.38249149 entropy T*S EENTRO = -0.01050987 eigenvalues EBANDS = -3184.27868336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.96613890 eV energy without entropy = -427.95562904 energy(sigma->0) = -427.96263562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 187) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13789 total energy-change (2. order) : 0.3248219E-01 (-0.8529372E-04) number of electron 674.0000009 magnetization 1.4115968 augmentation part 202.6192020 magnetization 1.0967308 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 1.648051 electrons x Angstroem Tr[quadrupol] -14411.898272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.079460 eV added-field ion interaction 166.298097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25935E+01 rms(broyden)= 0.25935E+01 rms(prec ) = 0.31318E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6865 2.7791 2.4448 2.4448 1.9585 1.8084 1.8084 1.4773 1.1683 0.5310 0.5310 0.9197 0.9197 0.7705 0.7705 0.6686 0.6686 0.5911 0.5911 0.0022 0.0260 0.3834 0.3834 0.1051 0.3753 0.3468 0.3468 0.3600 0.3313 0.3154 0.3154 0.2977 0.2330 0.2330 0.2781 0.2655 0.2476 0.2552 0.1900 0.1662 0.1769 0.1743 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1519.87092962 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402512.14727117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89386989 PAW double counting = 61572.14901860 -59950.64304854 entropy T*S EENTRO = -0.01068082 eigenvalues EBANDS = -3187.37486131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.93365672 eV energy without entropy = -427.92297590 energy(sigma->0) = -427.93009644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 188) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10159 total energy-change (2. order) : 0.1847301E+00 (-0.1769542E-04) number of electron 674.0000009 magnetization 1.3389580 augmentation part 202.6149830 magnetization 1.0301807 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 1.642911 electrons x Angstroem Tr[quadrupol] -14411.881488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.078965 eV added-field ion interaction 165.779388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25898E+01 rms(broyden)= 0.25898E+01 rms(prec ) = 0.31269E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7029 2.9547 2.4680 2.3983 1.9772 1.9772 1.7105 1.7105 0.6123 0.6123 1.1497 0.9087 0.9087 0.9362 0.9362 0.7049 0.7049 0.5901 0.5901 0.0025 0.0175 0.4213 0.4213 0.1090 0.4209 0.3407 0.3407 0.3583 0.1677 0.1686 0.1717 0.1776 0.1900 0.3282 0.3282 0.3284 0.2291 0.2291 0.2483 0.2483 0.3002 0.2656 0.2760 0.2857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1519.35271529 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402512.71785910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89492666 PAW double counting = 61571.23697724 -59949.73008725 entropy T*S EENTRO = -0.01049637 eigenvalues EBANDS = -3186.10349010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.74892663 eV energy without entropy = -427.73843026 energy(sigma->0) = -427.74542784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 189) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12629 total energy-change (2. order) : 0.3446060E+00 (-0.6863367E-04) number of electron 674.0000009 magnetization 1.3219355 augmentation part 202.6090800 magnetization 1.0285319 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 1.635907 electrons x Angstroem Tr[quadrupol] -14412.415167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.078294 eV added-field ion interaction 174.834589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25832E+01 rms(broyden)= 0.25832E+01 rms(prec ) = 0.31191E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7236 3.0078 2.7911 2.3810 2.2088 2.2088 1.7294 1.7294 0.5948 0.5948 1.1674 0.9957 0.9957 0.9417 0.9417 0.6909 0.6909 0.6977 0.5719 0.5719 0.0003 0.0192 0.1126 0.3722 0.3722 0.4033 0.4033 0.3925 0.3568 0.1681 0.1709 0.1709 0.1868 0.1763 0.2183 0.2183 0.3306 0.3136 0.3136 0.2509 0.2509 0.2997 0.2677 0.2756 0.2844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1528.40858846 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402512.93675729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91529727 PAW double counting = 61569.23090876 -59947.72006400 entropy T*S EENTRO = -0.01020568 eigenvalues EBANDS = -3194.62047518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.40432066 eV energy without entropy = -427.39411498 energy(sigma->0) = -427.40091877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 190) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8599 total energy-change (2. order) : 0.5962151E-01 (-0.6885278E-05) number of electron 674.0000009 magnetization 1.5442195 augmentation part 202.6083670 magnetization 1.2547279 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 1.637219 electrons x Angstroem Tr[quadrupol] -14412.644427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.078419 eV added-field ion interaction 179.859698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25817E+01 rms(broyden)= 0.25817E+01 rms(prec ) = 0.31178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7084 2.7534 2.7534 2.6018 2.2374 1.7088 1.7088 1.3814 0.5360 0.5360 1.0286 1.0286 0.9305 0.9305 0.8539 0.6632 0.5723 0.0075 0.0258 0.4891 0.4891 0.3950 0.1329 0.1329 0.3462 0.3462 0.1695 0.1695 0.1739 0.1851 0.1966 0.3392 0.2354 0.2495 0.2495 0.2689 0.2689 0.3204 0.3204 0.2988 0.2988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1533.43357125 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402512.55295575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91640598 PAW double counting = 61568.41642965 -59946.90349261 entropy T*S EENTRO = -0.01015872 eigenvalues EBANDS = -3199.97288597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.34469915 eV energy without entropy = -427.33454043 energy(sigma->0) = -427.34131291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 191) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17422 total energy-change (2. order) : 0.6804564E+00 (-0.1549667E-02) number of electron 674.0000009 magnetization 1.4793447 augmentation part 202.5725740 magnetization 1.2399086 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 1.504527 electrons x Angstroem Tr[quadrupol] -14413.784922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.066223 eV added-field ion interaction 156.304657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25962E+01 rms(broyden)= 0.25962E+01 rms(prec ) = 0.31271E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7015 2.7760 2.7760 2.6078 2.2354 1.7367 1.7367 1.3772 0.5331 0.5331 0.9666 0.9666 0.9327 0.9327 0.7855 0.7855 0.0073 0.5758 0.0345 0.4957 0.4957 0.4636 0.1324 0.1324 0.1683 0.1683 0.1747 0.1804 0.1902 0.3465 0.3465 0.3476 0.3239 0.3165 0.3165 0.3103 0.2883 0.2349 0.2480 0.2480 0.2675 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1509.89072660 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402547.14983757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.10055123 PAW double counting = 61608.38955457 -59986.96022768 entropy T*S EENTRO = -0.00972992 eigenvalues EBANDS = -3141.25366703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.66424279 eV energy without entropy = -426.65451287 energy(sigma->0) = -426.66099948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 192) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16278 total energy-change (2. order) : 0.1801829E+00 (-0.3451066E-03) number of electron 674.0000009 magnetization 1.4213457 augmentation part 202.5663949 magnetization 1.1980814 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 1.514458 electrons x Angstroem Tr[quadrupol] -14412.580485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.067100 eV added-field ion interaction 143.780561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25915E+01 rms(broyden)= 0.25915E+01 rms(prec ) = 0.31192E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7134 2.8305 2.6565 2.6565 2.2601 1.8315 1.8315 1.3768 1.1384 1.1384 0.5270 0.5270 0.9699 0.9699 0.8546 0.8546 0.0047 0.0263 0.5600 0.4879 0.4879 0.5029 0.4211 0.1446 0.1446 0.3632 0.3372 0.3372 0.1666 0.1666 0.1737 0.1804 0.1920 0.3390 0.3188 0.3188 0.2375 0.2507 0.2507 0.2924 0.2924 0.2741 0.2662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1497.36575324 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402539.39781218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02717529 PAW double counting = 61610.98485389 -59989.53218466 entropy T*S EENTRO = -0.00853843 eigenvalues EBANDS = -3136.25169402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.48405986 eV energy without entropy = -426.47552143 energy(sigma->0) = -426.48121371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 193) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13597 total energy-change (2. order) : 0.1263017E+00 (-0.8969201E-04) number of electron 674.0000009 magnetization 1.3011500 augmentation part 202.5645830 magnetization 1.0878050 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 1.522646 electrons x Angstroem Tr[quadrupol] -14411.451559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.067828 eV added-field ion interaction 126.385819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25894E+01 rms(broyden)= 0.25894E+01 rms(prec ) = 0.31160E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7421 3.2808 2.6224 2.6224 2.3935 1.7966 1.7966 1.6908 1.6908 1.3311 0.5178 0.5178 0.9384 0.9384 0.8362 0.8362 0.6963 0.0064 0.0228 0.5340 0.5340 0.4765 0.4765 0.1375 0.3728 0.1735 0.1735 0.1667 0.1667 0.1879 0.1792 0.3391 0.3391 0.2147 0.3382 0.3238 0.3238 0.2998 0.2998 0.2554 0.2554 0.2775 0.2644 0.2644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1479.97028349 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402533.12982251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01977960 PAW double counting = 61611.02446475 -59989.55495598 entropy T*S EENTRO = -0.00879333 eigenvalues EBANDS = -3125.00710119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.35775817 eV energy without entropy = -426.34896484 energy(sigma->0) = -426.35482706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 194) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15237 total energy-change (2. order) : 0.5310213E+00 (-0.2437270E-03) number of electron 674.0000009 magnetization 1.2220538 augmentation part 202.5571865 magnetization 1.0481349 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 1.515076 electrons x Angstroem Tr[quadrupol] -14410.598978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.067155 eV added-field ion interaction 116.716606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25806E+01 rms(broyden)= 0.25806E+01 rms(prec ) = 0.31051E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7568 3.7053 2.6265 2.6265 2.3404 1.9009 1.9009 1.8040 1.8040 1.2694 0.5358 0.5358 0.9364 0.9364 0.8909 0.8201 0.8201 0.5565 0.5565 0.0050 0.0221 0.4854 0.4854 0.4216 0.1444 0.1711 0.1711 0.1670 0.1670 0.1879 0.1791 0.3546 0.3375 0.3375 0.2178 0.3285 0.3206 0.3206 0.2997 0.2997 0.2558 0.2558 0.2727 0.2636 0.2636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1470.30174339 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402529.11534791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03280039 PAW double counting = 61615.23779246 -59993.75253634 entropy T*S EENTRO = -0.00801451 eigenvalues EBANDS = -3118.85156134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.82673683 eV energy without entropy = -425.81872233 energy(sigma->0) = -425.82406533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 195) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12948 total energy-change (2. order) : 0.3619858E+00 (-0.6736222E-04) number of electron 674.0000009 magnetization 1.2388925 augmentation part 202.5527960 magnetization 1.0880427 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 1.500526 electrons x Angstroem Tr[quadrupol] -14410.414508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.065871 eV added-field ion interaction 111.118746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25756E+01 rms(broyden)= 0.25756E+01 rms(prec ) = 0.31003E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7249 3.6350 2.4958 2.3577 1.9805 1.9805 1.8737 1.8737 1.1732 0.4133 0.4133 0.8723 0.8723 0.8189 0.8189 0.7541 0.6249 0.0029 0.5129 0.0273 0.1522 0.1522 0.3871 0.3871 0.3893 0.3528 0.1677 0.1677 0.1762 0.1873 0.1873 0.3245 0.3245 0.3051 0.3051 0.2295 0.2295 0.2758 0.2758 0.2535 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1464.70516746 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402532.08390258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04762260 PAW double counting = 61616.94182674 -59995.45676522 entropy T*S EENTRO = -0.00807424 eigenvalues EBANDS = -3109.93901283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.46475106 eV energy without entropy = -425.45667682 energy(sigma->0) = -425.46205964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 196) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11303 total energy-change (2. order) :-0.6188568E-01 (-0.2258683E-04) number of electron 674.0000009 magnetization 1.2245324 augmentation part 202.5529207 magnetization 1.0707719 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 1.506471 electrons x Angstroem Tr[quadrupol] -14410.347892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.066394 eV added-field ion interaction 111.558980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25767E+01 rms(broyden)= 0.25767E+01 rms(prec ) = 0.31008E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7264 3.7800 2.4935 2.3467 1.9752 1.9752 1.9886 1.9886 1.1790 0.4071 0.4071 0.8751 0.8751 0.8267 0.8267 0.8212 0.6224 0.0020 0.5022 0.0275 0.4241 0.1550 0.1550 0.3365 0.3365 0.3617 0.3617 0.3579 0.1677 0.1709 0.1737 0.1806 0.1914 0.2166 0.3182 0.3127 0.3127 0.2816 0.2816 0.2505 0.2505 0.2641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1465.14487838 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402530.71336674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04990291 PAW double counting = 61617.09631213 -59995.60887775 entropy T*S EENTRO = -0.00825851 eigenvalues EBANDS = -3111.81561417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.52663674 eV energy without entropy = -425.51837823 energy(sigma->0) = -425.52388390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 197) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6787 total energy-change (2. order) : 0.3871745E-01 (-0.1020646E-05) number of electron 674.0000009 magnetization 1.2133995 augmentation part 202.5518275 magnetization 1.0649426 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 1.504478 electrons x Angstroem Tr[quadrupol] -14410.348968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.066219 eV added-field ion interaction 111.411383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25763E+01 rms(broyden)= 0.25763E+01 rms(prec ) = 0.31002E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7283 3.4813 2.1952 2.1952 2.4860 2.3674 1.9823 1.9823 1.0591 0.4102 0.4102 0.9085 0.9085 0.9120 0.7688 0.7688 0.6117 0.6117 0.5798 0.0039 0.0232 0.4393 0.4393 0.1479 0.1479 0.3950 0.3676 0.1673 0.1673 0.1760 0.1823 0.1823 0.3411 0.3073 0.3073 0.3163 0.3163 0.2295 0.2295 0.2817 0.2729 0.2521 0.2580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1464.99745739 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402530.94147164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05170770 PAW double counting = 61617.20341409 -59995.71526075 entropy T*S EENTRO = -0.00816175 eigenvalues EBANDS = -3111.40399135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.48791929 eV energy without entropy = -425.47975754 energy(sigma->0) = -425.48519870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 198) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7297 total energy-change (2. order) :-0.4918175E-01 (-0.3685109E-05) number of electron 674.0000009 magnetization 1.2260313 augmentation part 202.5515871 magnetization 1.0857216 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.509213 electrons x Angstroem Tr[quadrupol] -14410.107688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.066636 eV added-field ion interaction 107.259050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25773E+01 rms(broyden)= 0.25773E+01 rms(prec ) = 0.31016E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7349 3.4569 2.3531 2.3531 2.5767 2.4765 1.9535 1.9535 0.9711 0.9711 0.9862 0.7766 0.7766 0.3702 0.3702 0.9026 0.8271 0.6098 0.6098 0.0014 0.0377 0.4839 0.1351 0.1351 0.4218 0.4218 0.3948 0.1686 0.1686 0.1734 0.1823 0.1823 0.3485 0.2269 0.2269 0.3197 0.3197 0.3164 0.3018 0.2777 0.2777 0.2513 0.2617 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1460.84470618 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402530.53727997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05201688 PAW double counting = 61617.38076334 -59995.89111035 entropy T*S EENTRO = -0.00813324 eigenvalues EBANDS = -3107.70645088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.53710103 eV energy without entropy = -425.52896779 energy(sigma->0) = -425.53438995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 199) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13486 total energy-change (2. order) : 0.2051140E+00 (-0.8050762E-04) number of electron 674.0000009 magnetization 1.2623635 augmentation part 202.5549039 magnetization 1.0844844 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.504205 electrons x Angstroem Tr[quadrupol] -14410.317822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.066195 eV added-field ion interaction 106.903177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25746E+01 rms(broyden)= 0.25746E+01 rms(prec ) = 0.31027E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7513 3.4395 2.4631 2.4631 2.5896 2.4605 1.9516 1.9516 1.1544 1.1544 1.0421 0.9423 0.9423 0.3758 0.3758 0.8887 0.8245 0.6642 0.6642 0.0062 0.0062 0.4908 0.4211 0.4211 0.1564 0.1564 0.3818 0.3818 0.1638 0.1752 0.1752 0.1757 0.2992 0.2992 0.3340 0.3179 0.3179 0.3167 0.2169 0.2306 0.2983 0.2521 0.2710 0.2631 0.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1460.48927505 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402534.44787104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.10346102 PAW double counting = 61617.38179951 -59995.89725762 entropy T*S EENTRO = -0.00844192 eigenvalues EBANDS = -3103.28133903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.33198701 eV energy without entropy = -425.32354509 energy(sigma->0) = -425.32917304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 200) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10162 total energy-change (2. order) : 0.9372642E-01 (-0.1206209E-04) number of electron 674.0000009 magnetization 1.2623635 augmentation part 202.5549039 magnetization 1.0844844 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.502556 electrons x Angstroem Tr[quadrupol] -14410.383735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.066050 eV added-field ion interaction 106.785947 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1460.37219031 Ewald energy TEWEN = 353072.37775370 -Hartree energ DENC = -402535.68543648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.10934040 PAW double counting = 61618.02562031 -59996.54028788 entropy T*S EENTRO = -0.00833659 eigenvalues EBANDS = -3101.83973767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.23826059 eV energy without entropy = -425.22992400 energy(sigma->0) = -425.23548173 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.8548 2 -74.8356 3 -74.8491 4 -74.8528 5 -74.8434 6 -74.8567 7 -74.8543 8 -74.8544 9 -74.8642 10 -74.8393 11 -74.8607 12 -74.8379 13 -74.8579 14 -74.8456 15 -74.8617 16 -74.8458 17 -75.3590 18 -75.3616 19 -75.3469 20 -75.3501 21 -75.3601 22 -75.3622 23 -75.3562 24 -75.3865 25 -75.3561 26 -75.3482 27 -75.3585 28 -75.3539 29 -75.3657 30 -75.3644 31 -75.3478 32 -75.3786 33 -75.4030 34 -75.3478 35 -75.3885 36 -75.3640 37 -75.3499 38 -75.3492 39 -75.3577 40 -75.3550 41 -75.3615 42 -75.3610 43 -75.3664 44 -75.3616 45 -75.3432 46 -75.3496 47 -75.3867 48 -75.3484 49 -74.9204 50 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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) -37.70147 E6 (eV) : -19.9345 E8 (eV) : -17.7669 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 388668.32479387904.58476************ -533.54490 -172.39875 56.02283 Hartree408852.77770408436.55665************ -195.01018 -98.61028 55.93115 E(xc) -2988.54693 -2988.81209 -3009.53872 -0.68589 -0.13422 0.02666 Local ************************816178.76638 656.85286 264.54767 -117.31442 n-local 311.71198 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0.223E+02 -.138E+02 0.760E+01 -.302E+02 ----------------------------------------------------------------------------------------------- -.809E+02 0.149E+02 -.210E+04 0.199E-12 0.242E-12 0.164E-10 0.570E+02 0.143E+02 0.434E+02 0.236E+02 -.289E+02 0.206E+04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00267 6.36663 0.01918 0.009907 -0.005333 -0.227503 9.61909 8.76663 0.01480 0.002548 -0.003802 -0.208699 8.23312 6.36705 0.01794 0.002631 -0.007239 -0.229529 6.84497 8.76748 0.02377 0.002443 -0.003418 -0.229183 12.38791 3.96476 0.02042 0.009335 -0.005826 -0.194002 11.00459 1.56256 0.02949 0.008466 -0.014605 -0.225894 9.61874 3.96452 0.02128 0.009442 -0.001855 -0.221758 2.69013 1.56587 0.02248 0.003628 -0.009500 -0.199773 15.16019 8.76663 0.02813 0.011454 -0.005765 -0.218780 13.77217 6.36769 0.01570 0.007800 -0.007402 -0.220824 12.38785 8.76565 0.02138 0.006061 -0.010560 -0.223909 5.45899 6.36686 0.01436 0.003505 -0.005343 -0.225856 8.23139 1.56200 0.02572 0.002947 -0.010455 -0.214544 6.84724 3.96343 0.01837 0.000660 -0.005065 -0.226792 5.46036 1.56348 0.02677 0.001770 -0.007428 -0.203237 4.07379 3.96378 0.01769 0.004205 -0.001796 -0.207715 12.38874 7.16175 2.31756 0.005649 -0.014710 -0.044702 11.00565 4.75863 2.31540 -0.001348 -0.006633 -0.047120 9.61999 7.16481 2.31280 0.006363 -0.017552 -0.046094 13.77520 4.76102 2.30851 0.013809 -0.002023 -0.035352 11.00488 9.56117 2.32254 0.009865 -0.001637 -0.031473 4.08094 2.36393 2.32412 0.007685 0.014337 -0.015179 8.23633 9.56722 2.31313 0.006140 -0.009447 -0.016971 12.39570 2.35972 2.32246 -0.000000 0.018515 -0.011379 8.23367 4.76044 2.30834 0.000911 -0.012945 -0.054715 6.84474 7.16249 2.30924 0.002697 -0.008060 -0.050527 5.46032 4.75959 2.30593 0.017244 0.006543 -0.045199 15.16039 7.16010 2.31374 0.002950 -0.011908 -0.034572 9.62003 2.35669 2.31955 0.004878 0.002275 -0.038121 13.77393 9.56142 2.32520 0.011240 -0.004241 -0.015556 6.84685 2.36027 2.32161 0.022083 0.014581 -0.038164 16.54823 9.55807 2.33078 0.001199 0.000415 -0.019387 5.46408 3.15607 4.57813 0.054677 0.014181 0.080140 4.07050 5.55494 4.55307 0.001243 -0.014665 -0.021784 2.68898 3.15497 4.57871 0.022936 0.006040 0.023084 12.38599 5.55241 4.56926 0.011048 -0.013025 -0.006215 6.84627 0.75714 4.58667 0.001505 0.008096 0.009461 11.00348 7.95908 4.58033 0.000801 0.003224 -0.006362 4.07506 0.76082 4.58315 0.002590 0.002336 -0.000664 13.77547 7.96374 4.57527 0.008982 0.001133 0.001705 9.62527 5.55541 4.56100 0.020187 -0.004669 -0.034147 8.24136 3.15242 4.56651 -0.022291 -0.000948 -0.038474 6.84952 5.55882 4.54868 0.003621 -0.009558 -0.057705 11.01018 3.14598 4.57479 0.015570 0.003590 0.004881 8.23205 7.97679 4.55715 0.006423 -0.000529 -0.000837 1.30346 0.75825 4.58590 0.006141 0.002296 -0.005859 5.46072 7.95813 4.58076 0.007005 -0.017578 -0.001206 9.62034 0.75464 4.58843 -0.005735 0.001708 0.005462 6.84679 3.94705 6.83710 0.105531 0.088602 0.488720 5.45609 1.54497 6.88803 0.004127 -0.014418 0.144699 4.05350 3.95125 6.85281 0.015535 0.072654 0.302021 8.23328 1.54983 6.88500 0.012904 -0.021892 0.094779 5.45984 6.36144 6.83130 -0.078505 -0.043507 0.284272 15.15656 8.75681 6.89024 0.005370 0.015226 0.129814 13.75794 6.36327 6.84337 0.009853 -0.006440 0.103992 12.38685 8.75715 6.88691 0.010809 0.005629 0.117578 2.68232 1.54879 6.88783 0.006180 0.001035 0.122994 12.38237 3.95266 6.87843 0.000851 0.007549 0.118083 11.00196 1.55048 6.89202 0.010775 -0.003433 0.105276 9.63380 3.95040 6.85504 0.072926 -0.014608 -0.004288 9.61918 8.76177 6.88079 0.006920 -0.011439 0.117825 8.25086 6.38162 6.81291 0.030600 0.139275 -0.162880 6.84867 8.76110 6.88318 0.006807 0.012616 0.118679 11.00523 6.35806 6.87822 0.007970 -0.004681 0.120679 8.19447 3.94820 9.35350 2.330333 -3.339980 -0.676527 8.13630 5.39106 8.74203 1.644009 1.707068 -1.113811 5.55810 4.85139 9.53293 0.333969 -0.109349 0.093931 4.70147 6.13851 9.50790 -0.097111 0.220596 0.304697 7.71897 4.73899 9.29533 -4.733144 1.866997 -0.113421 4.67326 5.19026 9.28457 -0.419529 -0.056871 -0.844420 8.70462 3.50145 10.97918 11.420256 -6.710837 -7.255306 6.42293 4.78990 11.44971 -15.825636 8.861565 -3.942018 7.67210 4.09994 11.84321 4.785330 -2.505106 15.415660 ----------------------------------------------------------------------------------- total drift: -0.337827 0.340357 2.022337 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -462.9397331881 eV energy without entropy= -462.9313966009 energy(sigma->0) = -462.93695433 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.376 0.215 7.297 7.888 2 0.376 0.214 7.292 7.881 3 0.376 0.215 7.298 7.889 4 0.377 0.215 7.299 7.890 5 0.376 0.214 7.285 7.876 6 0.378 0.214 7.302 7.895 7 0.377 0.214 7.295 7.887 8 0.377 0.214 7.294 7.886 9 0.377 0.215 7.297 7.889 10 0.376 0.214 7.294 7.884 11 0.377 0.215 7.302 7.893 12 0.376 0.214 7.294 7.883 13 0.377 0.215 7.298 7.889 14 0.376 0.214 7.292 7.883 15 0.377 0.215 7.294 7.886 16 0.376 0.214 7.288 7.879 17 0.366 0.273 7.327 7.965 18 0.366 0.274 7.306 7.945 19 0.365 0.273 7.313 7.951 20 0.366 0.274 7.321 7.960 21 0.365 0.273 7.326 7.965 22 0.366 0.274 7.313 7.953 23 0.366 0.274 7.305 7.944 24 0.366 0.274 7.312 7.953 25 0.366 0.274 7.317 7.957 26 0.365 0.274 7.318 7.957 27 0.366 0.274 7.316 7.956 28 0.366 0.273 7.321 7.960 29 0.366 0.274 7.322 7.961 30 0.366 0.273 7.317 7.956 31 0.365 0.274 7.312 7.951 32 0.366 0.274 7.312 7.952 33 0.367 0.276 7.291 7.934 34 0.366 0.274 7.305 7.945 35 0.366 0.276 7.311 7.953 36 0.365 0.274 7.309 7.948 37 0.365 0.272 7.311 7.948 38 0.365 0.272 7.310 7.947 39 0.365 0.273 7.315 7.954 40 0.365 0.273 7.307 7.945 41 0.366 0.274 7.307 7.948 42 0.367 0.274 7.315 7.956 43 0.367 0.275 7.308 7.951 44 0.366 0.275 7.309 7.950 45 0.366 0.274 7.296 7.935 46 0.365 0.274 7.300 7.940 47 0.366 0.275 7.302 7.943 48 0.365 0.273 7.316 7.954 49 0.363 0.218 7.252 7.833 50 0.374 0.211 7.299 7.884 51 0.363 0.212 7.287 7.861 52 0.374 0.211 7.283 7.868 53 0.366 0.216 7.277 7.858 54 0.374 0.212 7.286 7.872 55 0.375 0.213 7.275 7.864 56 0.375 0.213 7.279 7.867 57 0.375 0.213 7.288 7.876 58 0.375 0.212 7.280 7.867 59 0.375 0.212 7.280 7.867 60 0.373 0.213 7.293 7.880 61 0.376 0.215 7.284 7.875 62 0.381 0.222 7.288 7.891 63 0.375 0.212 7.284 7.871 64 0.375 0.213 7.284 7.872 65 1.223 0.740 0.396 2.358 66 1.231 0.724 0.369 2.324 67 1.142 0.638 0.347 2.126 68 1.175 0.625 0.349 2.149 69 0.148 0.616 0.000 0.764 70 0.147 0.632 0.000 0.780 71 0.151 0.289 0.000 0.440 72 0.152 0.246 0.000 0.398 73 0.456 0.555 0.030 1.040 -------------------------------------------------- tot 29.52 20.68 468.70 518.90 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 0.001 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 -0.000 0.000 5 0.000 0.000 0.001 0.001 6 0.000 0.000 0.001 0.001 7 0.000 0.000 0.001 0.001 8 0.000 0.000 -0.001 -0.000 9 0.000 0.000 0.000 0.001 10 0.000 0.000 0.001 0.001 11 0.000 0.000 0.001 0.001 12 0.000 0.000 0.001 0.001 13 0.000 0.000 0.001 0.001 14 0.000 0.000 0.002 0.003 15 0.000 0.000 0.001 0.001 16 0.000 0.000 0.000 0.000 17 0.000 0.000 0.006 0.006 18 0.000 0.000 0.004 0.004 19 0.000 0.000 0.004 0.004 20 0.000 0.000 0.005 0.005 21 0.000 0.000 0.004 0.005 22 0.000 0.000 0.000 0.001 23 0.000 0.000 -0.001 -0.001 24 0.000 0.000 -0.001 -0.001 25 0.000 0.000 0.006 0.006 26 0.000 0.000 0.003 0.003 27 0.000 0.000 0.003 0.004 28 0.000 0.000 0.003 0.004 29 0.000 0.000 0.005 0.005 30 0.000 0.000 0.004 0.004 31 0.000 0.000 0.003 0.003 32 0.000 0.000 0.002 0.002 33 0.000 0.000 -0.003 -0.002 34 0.000 0.000 0.004 0.004 35 0.000 0.000 0.000 0.000 36 0.000 0.000 0.003 0.003 37 0.000 0.000 0.004 0.004 38 0.000 0.000 0.004 0.004 39 -0.000 0.000 -0.001 -0.001 40 0.000 0.000 0.005 0.005 41 0.000 0.000 0.005 0.005 42 0.000 0.000 0.004 0.005 43 0.000 0.000 0.002 0.002 44 0.000 0.000 0.002 0.002 45 0.000 0.000 0.000 0.000 46 -0.000 0.000 -0.000 -0.000 47 0.000 0.000 0.002 0.003 48 0.000 0.000 0.003 0.003 49 -0.000 0.000 -0.008 -0.008 50 0.000 0.000 -0.001 -0.000 51 -0.000 0.000 -0.002 -0.001 52 0.000 0.000 0.001 0.001 53 0.000 0.000 0.000 0.000 54 0.000 0.000 0.002 0.002 55 -0.000 0.000 0.001 0.001 56 -0.000 0.000 0.002 0.002 57 0.000 0.000 0.000 0.000 58 0.000 0.000 0.001 0.001 59 0.000 0.000 0.001 0.001 60 0.000 0.000 -0.000 0.000 61 -0.000 0.000 0.000 0.000 62 -0.000 0.000 -0.001 -0.001 63 -0.000 0.000 0.001 0.001 64 0.000 0.000 0.002 0.002 65 0.000 -0.001 -0.002 -0.003 66 0.000 -0.001 -0.001 -0.001 67 0.000 -0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 -0.000 69 -0.000 -0.002 0.000 -0.002 70 -0.000 -0.000 -0.000 -0.000 71 0.001 -0.003 -0.000 -0.002 72 0.001 -0.000 -0.000 0.001 73 0.006 0.012 -0.001 0.017 -------------------------------------------------- tot 0.01 0.02 0.09 0.12 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): 15743.103 User time (sec): 14785.421 System time (sec): 957.682 Elapsed time (sec): 15753.909 Maximum memory used (kb): 217636. Average memory used (kb): N/A Minor page faults: 360907 Major page faults: 0 Voluntary context switches: 6806