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 12:46:21 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 17 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 38 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 42 2.77 40 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 54 2.77 52 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 2.16 61 2.75 64 2.76 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79 60 2.80 49 2.81 63 0.161 0.912 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 0.535 0.410 0.322- 69 0.94 66 1.59 66 0.453 0.562 0.301- 69 0.98 65 1.59 62 2.16 49 2.72 67 0.249 0.505 0.328- 70 0.99 68 1.55 68 0.104 0.640 0.327- 70 0.98 67 1.55 69 0.449 0.493 0.321- 65 0.94 66 0.98 70 0.151 0.540 0.320- 68 0.98 67 0.99 71 0.604 0.365 0.377- 72 0.328 0.500 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) 0.660858900 0.663086260 0.000661220 0.411084420 0.913046920 0.000507960 0.411035920 0.663130520 0.000621450 0.160826240 0.913135190 0.000819290 0.910879540 0.412931430 0.000704400 0.911206070 0.162742190 0.001015310 0.661125070 0.412907660 0.000735120 0.161100880 0.163084010 0.000773210 0.910872610 0.913046680 0.000967880 0.910603440 0.663195780 0.000541220 0.660869020 0.912944260 0.000734550 0.160826020 0.663111950 0.000495340 0.661102270 0.162682150 0.000885430 0.411203970 0.412791060 0.000633930 0.411086580 0.162838130 0.000922250 0.161027430 0.412827490 0.000612450 0.744471830 0.745898690 0.079772130 0.744867360 0.495611890 0.079700950 0.494583780 0.746217170 0.079609250 0.994542580 0.495859520 0.079459730 0.494705440 0.995796320 0.079942470 0.244988900 0.246202680 0.080001480 0.244677430 0.996428480 0.079619960 0.995172600 0.245760240 0.079939610 0.494754060 0.495796930 0.079456720 0.244383470 0.745974990 0.079483950 0.244651380 0.495705730 0.079371570 0.994550340 0.745727360 0.079639360 0.744972710 0.245446810 0.079840330 0.744446780 0.995823320 0.080035170 0.494650650 0.245821860 0.079913070 0.994855020 0.995476640 0.080226140 0.328492980 0.328708540 0.157588520 0.077870030 0.578545630 0.156718800 0.078237560 0.328587830 0.157600840 0.828033150 0.578282590 0.157279450 0.578080390 0.078853890 0.157877380 0.578009000 0.828935490 0.157660700 0.327937360 0.079243010 0.157757060 0.827788020 0.829428340 0.157483710 0.578873810 0.578596850 0.156995300 0.579197900 0.328317290 0.157180420 0.328322850 0.578964940 0.156567100 0.829269570 0.327642560 0.157467750 0.327105260 0.830790630 0.156860800 0.078082200 0.078976000 0.157852660 0.078114320 0.828848510 0.157672840 0.828429940 0.078593770 0.157937560 0.412022340 0.411069960 0.235326000 0.411663060 0.160897880 0.237093230 0.159826300 0.411521240 0.235880420 0.661912660 0.161402880 0.236984830 0.161185870 0.662552840 0.235137960 0.911056060 0.912025890 0.237167110 0.909553940 0.662735190 0.235552870 0.661226220 0.912053400 0.237053920 0.161280350 0.161310270 0.237087420 0.911018440 0.411668890 0.236764200 0.911605390 0.161478010 0.237232610 0.663230380 0.411440670 0.235961620 0.411349010 0.912550620 0.236845970 0.411884230 0.664663680 0.234503560 0.161486640 0.912481980 0.236927250 0.661542040 0.662197590 0.236760430 0.534752850 0.409664940 0.321950630 0.453135770 0.562293800 0.300715000 0.249178810 0.504928920 0.328142550 0.104202760 0.639676320 0.327256710 0.448973090 0.493278620 0.320565390 0.151005130 0.540328740 0.319551690 0.604194480 0.364910870 0.377351330 0.328448670 0.500142340 0.394125100 0.477602600 0.426677720 0.407699800 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) 0.66085890 0.66308626 0.00066122 0.41108442 0.91304692 0.00050796 0.41103592 0.66313052 0.00062145 0.16082624 0.91313519 0.00081929 0.91087954 0.41293143 0.00070440 0.91120607 0.16274219 0.00101531 0.66112507 0.41290766 0.00073512 0.16110088 0.16308401 0.00077321 0.91087261 0.91304668 0.00096788 0.91060344 0.66319578 0.00054122 0.66086902 0.91294426 0.00073455 0.16082602 0.66311195 0.00049534 0.66110227 0.16268215 0.00088543 0.41120397 0.41279106 0.00063393 0.41108658 0.16283813 0.00092225 0.16102743 0.41282749 0.00061245 0.74447183 0.74589869 0.07977213 0.74486736 0.49561189 0.07970095 0.49458378 0.74621717 0.07960925 0.99454258 0.49585952 0.07945973 0.49470544 0.99579632 0.07994247 0.24498890 0.24620268 0.08000148 0.24467743 0.99642848 0.07961996 0.99517260 0.24576024 0.07993961 0.49475406 0.49579693 0.07945672 0.24438347 0.74597499 0.07948395 0.24465138 0.49570573 0.07937157 0.99455034 0.74572736 0.07963936 0.74497271 0.24544681 0.07984033 0.74444678 0.99582332 0.08003517 0.49465065 0.24582186 0.07991307 0.99485502 0.99547664 0.08022614 0.32849298 0.32870854 0.15758852 0.07787003 0.57854563 0.15671880 0.07823756 0.32858783 0.15760084 0.82803315 0.57828259 0.15727945 0.57808039 0.07885389 0.15787738 0.57800900 0.82893549 0.15766070 0.32793736 0.07924301 0.15775706 0.82778802 0.82942834 0.15748371 0.57887381 0.57859685 0.15699530 0.57919790 0.32831729 0.15718042 0.32832285 0.57896494 0.15656710 0.82926957 0.32764256 0.15746775 0.32710526 0.83079063 0.15686080 0.07808220 0.07897600 0.15785266 0.07811432 0.82884851 0.15767284 0.82842994 0.07859377 0.15793756 0.41202234 0.41106996 0.23532600 0.41166306 0.16089788 0.23709323 0.15982630 0.41152124 0.23588042 0.66191266 0.16140288 0.23698483 0.16118587 0.66255284 0.23513796 0.91105606 0.91202589 0.23716711 0.90955394 0.66273519 0.23555287 0.66122622 0.91205340 0.23705392 0.16128035 0.16131027 0.23708742 0.91101844 0.41166889 0.23676420 0.91160539 0.16147801 0.23723261 0.66323038 0.41144067 0.23596162 0.41134901 0.91255062 0.23684597 0.41188423 0.66466368 0.23450356 0.16148664 0.91248198 0.23692725 0.66154204 0.66219759 0.23676043 0.53475285 0.40966494 0.32195063 0.45313577 0.56229380 0.30071500 0.24917881 0.50492892 0.32814255 0.10420276 0.63967632 0.32725671 0.44897309 0.49327862 0.32056539 0.15100513 0.54032874 0.31955169 0.60419448 0.36491087 0.37735133 0.32844867 0.50014234 0.39412510 0.47760260 0.42667772 0.40769980 position of ions in cartesian coordinates (Angst): 11.00266096 6.36664689 0.01921004 9.61908074 8.76665327 0.01475746 8.23314414 6.36707185 0.01805462 6.84498287 8.76750080 0.02380235 12.38789396 3.96477617 0.02046452 11.00460282 1.56257507 0.02949720 9.61875959 3.96454794 0.02135701 2.69015713 1.56585706 0.02246362 15.16018064 8.76665097 0.02811925 13.77216059 6.36769845 0.01572375 12.38784830 8.76566758 0.02134045 5.45898929 6.36689355 0.01439082 8.23139440 1.56199859 0.02572388 6.84726321 3.96342840 0.01841720 5.46036034 1.56349624 0.02679359 4.07378310 3.96377819 0.01779315 12.38873558 7.16177345 2.31757277 11.00566861 4.75863562 2.31550482 9.62001746 7.16483135 2.31284072 13.77516530 4.76101325 2.30849680 11.00489565 9.56117465 2.32252156 4.08097927 2.36392400 2.32423594 8.23636468 9.56724436 2.31315187 12.39573761 2.35967590 2.32243847 8.23371345 4.76041229 2.30840935 6.84472936 7.16250605 2.30920045 5.46034471 4.75953663 2.30593554 15.16038103 7.16012842 2.31371548 9.62005919 2.35666649 2.31955415 13.77390235 9.56143389 2.32521472 6.84684284 2.36026755 2.32166742 16.54823144 9.55810523 2.33076286 5.46414763 3.15610702 4.57832658 4.07047550 5.55492695 4.55305912 2.68892189 3.15494802 4.57868451 12.38600016 5.55240136 4.56934735 6.84624149 0.75711850 4.58671866 11.00348927 7.95905431 4.58042358 4.07508802 0.76085465 4.58322307 13.77549615 7.96378643 4.57528160 9.62533779 5.55541874 4.56109211 8.24151890 3.15235042 4.56647029 6.84954506 5.55895297 4.54865187 11.01029794 3.14587198 4.57481792 8.23202870 7.97686651 4.55718456 1.30348892 0.75829094 4.58600049 5.46072523 7.95821917 4.58077628 9.62039972 0.75462095 4.58846703 6.84679556 3.94690320 6.83678786 5.45599604 1.54486686 6.88813016 4.05322517 3.95123618 6.85289510 8.23328754 1.54971563 6.88498088 5.45987951 6.36152524 6.83132485 15.15655583 8.75684982 6.89027655 13.75797164 6.36327608 6.84337898 12.38687010 8.75711396 6.88698811 2.68231426 1.54882644 6.88796136 12.38243511 3.95265385 6.87857104 11.00202212 1.55043700 6.89217948 9.63396877 3.95046259 6.85525416 9.61926301 8.76188803 6.88094666 8.25104827 6.38179254 6.81289400 6.84868362 8.76122898 6.88330804 11.00530857 6.35811429 6.87846152 8.19970769 3.93341285 9.35344229 8.14091769 5.39888441 8.73649602 5.56166816 4.84809342 9.53333250 4.70129869 6.14187550 9.50759671 7.71218433 4.73623265 9.31319773 4.66946358 5.18798609 9.28374730 8.72150812 3.50370502 10.96296624 6.41399094 4.80213490 11.45028471 7.66039811 4.09676168 11.84466249 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4620 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4223837E+04 (-0.2538333E+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] -14422.484442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004060 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635266 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403539.08386003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.52253343 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00104188 eigenvalues EBANDS = 2470.08584250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.83662970 eV energy without entropy = 4223.83767158 energy(sigma->0) = 4223.83697700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4327651E+04 (-0.3926644E+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] -14422.484442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004060 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635266 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403539.08386003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.52253343 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00000674 eigenvalues EBANDS = -1857.56612902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.81430667 eV energy without entropy = -103.81429994 energy(sigma->0) = -103.81430443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3230601E+03 (-0.3016278E+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] -14422.484442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004060 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635266 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403539.08386003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.52253343 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00984590 eigenvalues EBANDS = -2180.63605477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.87437979 eV energy without entropy = -426.88422569 energy(sigma->0) = -426.87766176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10672 total energy-change (2. order) :-0.8467688E+01 (-0.8367576E+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] -14422.484442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004060 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635266 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403539.08386003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.52253343 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01059599 eigenvalues EBANDS = -2189.10449250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.34206744 eV energy without entropy = -435.35266342 energy(sigma->0) = -435.34559943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11168 total energy-change (2. order) :-0.3001934E+00 (-0.2994039E+00) number of electron 674.0000009 magnetization 69.8683777 augmentation part 188.3186826 magnetization 53.6550645 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14422.484442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98239E+01 rms(broyden)= 0.98234E+01 rms(prec ) = 0.99019E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635266 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403539.08386003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.52253343 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01061287 eigenvalues EBANDS = -2189.40470276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.64226080 eV energy without entropy = -435.65287368 energy(sigma->0) = -435.64579843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9717 total energy-change (2. order) : 0.4599862E+02 (-0.1124997E+02) number of electron 674.0000009 magnetization 67.3256764 augmentation part 199.4713681 magnetization 50.7544749 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.870271 electrons x Angstroem Tr[quadrupol] -14409.563158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022157 eV added-field ion interaction 9.916383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73424E+01 rms(broyden)= 0.73417E+01 rms(prec ) = 0.79424E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8680 0.8680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.54651798 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402701.76931612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08801483 PAW double counting = 51963.60844181 -50255.56521855 entropy T*S EENTRO = 0.00560041 eigenvalues EBANDS = -2905.36255815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.64363849 eV energy without entropy = -389.64923889 energy(sigma->0) = -389.64550529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11372 total energy-change (2. order) :-0.4277582E+03 (-0.4470793E+02) number of electron 674.0000007 magnetization 65.8726670 augmentation part 181.6114022 magnetization 46.2506578 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.672236 electrons x Angstroem Tr[quadrupol] -14429.725729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.302421 eV added-field ion interaction -76.027435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15100E+02 rms(broyden)= 0.15100E+02 rms(prec ) = 0.20445E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5759 1.0157 0.1361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1276.32243690 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403489.84630329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.92596556 PAW double counting = 55509.46313420 -53831.62978188 entropy T*S EENTRO = -0.00171995 eigenvalues EBANDS = -2420.44041437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -817.40180351 eV energy without entropy = -817.40008356 energy(sigma->0) = -817.40123020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9956 total energy-change (2. order) : 0.3264868E+03 (-0.1059235E+02) number of electron 674.0000009 magnetization 62.9244454 augmentation part 195.2492956 magnetization 50.5407754 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.447019 electrons x Angstroem Tr[quadrupol] -14426.289078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.061257 eV added-field ion interaction 33.757718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90442E+01 rms(broyden)= 0.90439E+01 rms(prec ) = 0.10143E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6060 1.3465 0.3111 0.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.34875358 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403315.73010272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.78949157 PAW double counting = 57342.30148824 -55688.21267219 entropy T*S EENTRO = 0.00539489 eigenvalues EBANDS = -2355.22223465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -490.91500198 eV energy without entropy = -490.92039687 energy(sigma->0) = -490.91680027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10179 total energy-change (2. order) : 0.6198510E+02 (-0.6695411E+01) number of electron 674.0000009 magnetization 59.9442960 augmentation part 199.5596108 magnetization 50.0095099 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.901304 electrons x Angstroem Tr[quadrupol] -14405.699668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023766 eV added-field ion interaction -26.404987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62381E+01 rms(broyden)= 0.62378E+01 rms(prec ) = 0.85892E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7157 1.7063 0.6887 0.3490 0.1191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.22353954 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402660.94382812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.56718830 PAW double counting = 60153.03506133 -58530.33042933 entropy T*S EENTRO = -0.00910805 eigenvalues EBANDS = -2860.27720630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.92990330 eV energy without entropy = -428.92079526 energy(sigma->0) = -428.92686729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10286 total energy-change (2. order) : 0.5655728E+02 (-0.3698447E+01) number of electron 674.0000009 magnetization 57.6167393 augmentation part 200.0610443 magnetization 41.6314649 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.802235 electrons x Angstroem Tr[quadrupol] -14431.828138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.095024 eV added-field ion interaction -63.553452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28670E+01 rms(broyden)= 0.28668E+01 rms(prec ) = 0.38802E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7275 1.8479 0.6680 0.6680 0.3322 0.1212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.00381709 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403303.19313022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.44616746 PAW double counting = 60838.95006713 -59211.24043119 entropy T*S EENTRO = 0.01442220 eigenvalues EBANDS = -2134.15841221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.37262043 eV energy without entropy = -372.38704263 energy(sigma->0) = -372.37742783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10406 total energy-change (2. order) :-0.1330784E+02 (-0.1690217E+01) number of electron 674.0000009 magnetization 56.2079836 augmentation part 200.8542048 magnetization 40.5747245 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.171425 electrons x Angstroem Tr[quadrupol] -14435.307307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000860 eV added-field ion interaction 6.045068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41354E+01 rms(broyden)= 0.41345E+01 rms(prec ) = 0.55569E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7266 2.1875 0.7351 0.5083 0.5083 0.2991 0.1215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.69650084 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403302.47127437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.70634912 PAW double counting = 61497.93322998 -59875.33783226 entropy T*S EENTRO = -0.02076188 eigenvalues EBANDS = -2209.99155035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.68045961 eV energy without entropy = -385.65969773 energy(sigma->0) = -385.67353898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9921 total energy-change (2. order) : 0.1295290E+02 (-0.4594702E+00) number of electron 674.0000009 magnetization 55.0872522 augmentation part 200.9722156 magnetization 40.1119003 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.197213 electrons x Angstroem Tr[quadrupol] -14430.166079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001138 eV added-field ion interaction 6.954468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22912E+01 rms(broyden)= 0.22911E+01 rms(prec ) = 0.28000E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6764 2.0883 0.5500 0.5500 0.5705 0.5705 0.1215 0.2843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.60562224 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403212.32150255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.43366189 PAW double counting = 62039.85810129 -60423.83701114 entropy T*S EENTRO = -0.00989367 eigenvalues EBANDS = -2281.26141544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.72755808 eV energy without entropy = -372.71766441 energy(sigma->0) = -372.72426019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10136 total energy-change (2. order) : 0.1999270E+01 (-0.1578545E+00) number of electron 674.0000009 magnetization 54.2556140 augmentation part 201.0994370 magnetization 38.8702961 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.329077 electrons x Angstroem Tr[quadrupol] -14426.077157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003168 eV added-field ion interaction 8.658923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15719E+01 rms(broyden)= 0.15718E+01 rms(prec ) = 0.18424E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6387 2.0822 0.6314 0.6314 0.1215 0.4829 0.4829 0.2856 0.3914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.30804718 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403125.48302248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.50122155 PAW double counting = 61862.47639868 -60244.41921905 entropy T*S EENTRO = -0.01459295 eigenvalues EBANDS = -2369.90200046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.72828822 eV energy without entropy = -370.71369527 energy(sigma->0) = -370.72342390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10168 total energy-change (2. order) :-0.2330991E+01 (-0.9546731E-01) number of electron 674.0000009 magnetization 51.5705364 augmentation part 201.0266375 magnetization 35.6305682 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.362367 electrons x Angstroem Tr[quadrupol] -14424.417718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003842 eV added-field ion interaction 11.697230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12690E+01 rms(broyden)= 0.12690E+01 rms(prec ) = 0.14025E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6709 2.1286 0.8878 0.8878 0.5960 0.4671 0.4671 0.2936 0.1215 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.34568059 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403091.78670527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.93348629 PAW double counting = 61845.54171183 -60226.96478309 entropy T*S EENTRO = -0.00912578 eigenvalues EBANDS = -2406.92442328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.05927941 eV energy without entropy = -373.05015363 energy(sigma->0) = -373.05623748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11305 total energy-change (2. order) :-0.8193750E+01 (-0.2184399E+00) number of electron 674.0000009 magnetization 49.0812189 augmentation part 201.0224604 magnetization 33.5939201 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.301694 electrons x Angstroem Tr[quadrupol] -14420.721971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002663 eV added-field ion interaction 17.839981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14138E+01 rms(broyden)= 0.14137E+01 rms(prec ) = 0.17042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7111 2.1420 1.0364 1.0364 0.7133 0.5674 0.5674 0.4541 0.1215 0.2778 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.48961102 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403026.97676976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.26304905 PAW double counting = 61994.74274024 -60376.97212726 entropy T*S EENTRO = -0.01305953 eigenvalues EBANDS = -2479.59135250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.25302943 eV energy without entropy = -381.23996990 energy(sigma->0) = -381.24867625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11309 total energy-change (2. order) :-0.6041565E+01 (-0.2221582E+00) number of electron 674.0000009 magnetization 47.3080055 augmentation part 200.5310336 magnetization 32.0601303 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.129814 electrons x Angstroem Tr[quadrupol] -14421.961749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000493 eV added-field ion interaction 8.838213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14198E+01 rms(broyden)= 0.14198E+01 rms(prec ) = 0.17913E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7039 2.1060 1.0428 1.0428 1.0053 0.6077 0.6077 0.1215 0.3660 0.3368 0.3158 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.49001277 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403090.75357014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.73010148 PAW double counting = 61988.04289261 -60368.26139534 entropy T*S EENTRO = -0.00769475 eigenvalues EBANDS = -2411.33982077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.29459483 eV energy without entropy = -387.28690008 energy(sigma->0) = -387.29202991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10744 total energy-change (2. order) :-0.1515484E+01 (-0.1203107E+00) number of electron 674.0000009 magnetization 44.9262038 augmentation part 200.2035935 magnetization 29.7229668 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.066177 electrons x Angstroem Tr[quadrupol] -14423.900022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000128 eV added-field ion interaction 2.333653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94275E+00 rms(broyden)= 0.94273E+00 rms(prec ) = 0.11761E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7301 1.9374 1.8612 0.9292 0.9292 0.6663 0.6663 0.4659 0.4659 0.1215 0.2891 0.2409 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.98581767 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403156.04093819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.51400454 PAW double counting = 61924.95882553 -60303.53359540 entropy T*S EENTRO = -0.00656809 eigenvalues EBANDS = -2341.49250447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.81007910 eV energy without entropy = -388.80351101 energy(sigma->0) = -388.80788974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11057 total energy-change (2. order) :-0.3719045E+01 (-0.1135815E+00) number of electron 674.0000009 magnetization 43.1240494 augmentation part 200.1735503 magnetization 28.9269334 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.003239 electrons x Angstroem Tr[quadrupol] -14424.696390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.152876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79552E+00 rms(broyden)= 0.79551E+00 rms(prec ) = 0.95712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7277 2.0997 2.0997 0.9706 0.7066 0.7066 0.7677 0.4835 0.4835 0.1215 0.3210 0.2717 0.2410 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49941627 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403172.52499538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.72038863 PAW double counting = 61857.60912903 -60235.91150095 entropy T*S EENTRO = -0.00137469 eigenvalues EBANDS = -2323.72506607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.52912383 eV energy without entropy = -392.52774915 energy(sigma->0) = -392.52866560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10487 total energy-change (2. order) :-0.2368877E+01 (-0.5033209E-01) number of electron 674.0000009 magnetization 42.8870338 augmentation part 200.0066390 magnetization 28.4163655 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.022865 electrons x Angstroem Tr[quadrupol] -14424.320721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.147412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84270E+00 rms(broyden)= 0.84158E+00 rms(prec ) = 0.99836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6801 2.1043 2.1043 0.9466 0.7102 0.7102 0.7741 0.4808 0.4808 0.1215 0.3238 0.2685 0.2423 0.1876 0.0662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.79968920 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403156.75623049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.79296640 PAW double counting = 61802.65700510 -60181.07658212 entropy T*S EENTRO = -0.01095759 eigenvalues EBANDS = -2341.10877074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.89800091 eV energy without entropy = -394.88704332 energy(sigma->0) = -394.89434838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) :-0.1263639E+00 (-0.1114535E-01) number of electron 674.0000009 magnetization 40.5686407 augmentation part 200.3277166 magnetization 27.2257953 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.085818 electrons x Angstroem Tr[quadrupol] -14423.651156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction 4.562582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70974E+00 rms(broyden)= 0.70895E+00 rms(prec ) = 0.84857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6948 2.1720 2.1720 0.8259 0.8259 0.8486 0.8486 0.5247 0.5247 0.3478 0.3478 0.1215 0.2922 0.2396 0.1881 0.1428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.21465861 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403136.81764293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.78994783 PAW double counting = 61778.65642081 -60157.00264356 entropy T*S EENTRO = -0.01240906 eigenvalues EBANDS = -2364.65757578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.02436477 eV energy without entropy = -395.01195571 energy(sigma->0) = -395.02022842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11859 total energy-change (2. order) :-0.2380578E+01 (-0.4976870E-01) number of electron 674.0000009 magnetization 37.7222149 augmentation part 200.4235108 magnetization 25.3268224 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.149065 electrons x Angstroem Tr[quadrupol] -14423.316555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000650 eV added-field ion interaction 7.925128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68520E+00 rms(broyden)= 0.68516E+00 rms(prec ) = 0.79824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7348 2.3879 2.1984 1.1129 1.1129 0.6976 0.6976 0.6360 0.6360 0.4989 0.4989 0.1215 0.3113 0.2800 0.2301 0.1879 0.1487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.57677073 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403121.78335069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.94895079 PAW double counting = 61725.33875709 -60103.63271514 entropy T*S EENTRO = -0.01607932 eigenvalues EBANDS = -2383.64215568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.40494292 eV energy without entropy = -397.38886360 energy(sigma->0) = -397.39958314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12442 total energy-change (2. order) :-0.2496406E+01 (-0.6799128E-01) number of electron 674.0000009 magnetization 33.7153103 augmentation part 200.4430309 magnetization 22.3995729 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.196330 electrons x Angstroem Tr[quadrupol] -14423.153831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001128 eV added-field ion interaction 9.266433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70206E+00 rms(broyden)= 0.70205E+00 rms(prec ) = 0.79690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7846 2.9544 2.3196 1.3572 1.3572 0.7287 0.7287 0.7245 0.5297 0.5297 0.5531 0.3501 0.1215 0.2855 0.2424 0.2157 0.1875 0.1537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.91759770 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403116.99882953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.18877029 PAW double counting = 61658.70616878 -60036.62507184 entropy T*S EENTRO = -0.01497807 eigenvalues EBANDS = -2390.87988541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.90134878 eV energy without entropy = -399.88637071 energy(sigma->0) = -399.89635609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12991 total energy-change (2. order) :-0.2956489E+01 (-0.1082084E+00) number of electron 674.0000009 magnetization 28.8294802 augmentation part 200.3153863 magnetization 18.8901928 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.103316 electrons x Angstroem Tr[quadrupol] -14424.339287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000312 eV added-field ion interaction 4.568094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59493E+00 rms(broyden)= 0.59493E+00 rms(prec ) = 0.65279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8807 4.5731 2.3493 1.5106 1.5106 0.7709 0.7709 0.7918 0.5403 0.5403 0.4921 0.4921 0.1215 0.3239 0.2844 0.2390 0.1882 0.1978 0.1560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.22007458 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403147.53001576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.02994421 PAW double counting = 61574.64102011 -59951.76564680 entropy T*S EENTRO = -0.01746477 eigenvalues EBANDS = -2357.24062852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.85783764 eV energy without entropy = -402.84037287 energy(sigma->0) = -402.85201605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13493 total energy-change (2. order) :-0.3720979E+01 (-0.1376966E+00) number of electron 674.0000009 magnetization 28.7062354 augmentation part 199.4747624 magnetization 20.4612162 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.087388 electrons x Angstroem Tr[quadrupol] -14426.537341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000223 eV added-field ion interaction -3.863834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88792E+00 rms(broyden)= 0.88543E+00 rms(prec ) = 0.10032E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8406 4.4746 2.3908 1.5448 1.5448 0.7698 0.7698 0.8153 0.5384 0.5384 0.4935 0.4935 0.1215 0.3245 0.2855 0.2391 0.1881 0.2005 0.1552 0.0827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.78823513 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403195.90369363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.30865448 PAW double counting = 61452.17839057 -59828.19540395 entropy T*S EENTRO = -0.02556244 eigenvalues EBANDS = -2302.53431596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.57881648 eV energy without entropy = -406.55325404 energy(sigma->0) = -406.57029567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10429 total energy-change (2. order) : 0.2695846E+00 (-0.4257339E-02) number of electron 674.0000009 magnetization 28.3363602 augmentation part 199.7618848 magnetization 20.9946924 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.084931 electrons x Angstroem Tr[quadrupol] -14426.483688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction -3.755208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71904E+00 rms(broyden)= 0.71815E+00 rms(prec ) = 0.77341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8248 4.7700 2.2840 1.5100 1.5100 0.7683 0.7683 0.8589 0.5390 0.5390 0.5000 0.5000 0.3189 0.2888 0.1215 0.2200 0.2200 0.2383 0.1870 0.1870 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.89687314 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403193.03246058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.51329868 PAW double counting = 61448.59684598 -59824.62401520 entropy T*S EENTRO = -0.01517339 eigenvalues EBANDS = -2305.44947979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.30923185 eV energy without entropy = -406.29405846 energy(sigma->0) = -406.30417405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11058 total energy-change (2. order) :-0.4694626E+00 (-0.1146238E-01) number of electron 674.0000009 magnetization 26.2950095 augmentation part 199.7430730 magnetization 19.1121452 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.146981 electrons x Angstroem Tr[quadrupol] -14427.148710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000632 eV added-field ion interaction -6.498696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74623E+00 rms(broyden)= 0.74619E+00 rms(prec ) = 0.81172E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8293 5.1734 2.2709 1.5098 1.5098 0.7751 0.7751 0.8515 0.5401 0.5401 0.5011 0.5011 0.4001 0.4001 0.3227 0.2860 0.1215 0.2388 0.1879 0.2005 0.1547 0.1547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.15296428 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403208.37509616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.37277136 PAW double counting = 61463.59132919 -59839.86213900 entropy T*S EENTRO = -0.01922560 eigenvalues EBANDS = -2287.44417785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.77869446 eV energy without entropy = -406.75946886 energy(sigma->0) = -406.77228593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13674 total energy-change (2. order) :-0.1083269E+01 (-0.6286026E-01) number of electron 674.0000009 magnetization 22.2165424 augmentation part 199.3186603 magnetization 14.7887772 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.385052 electrons x Angstroem Tr[quadrupol] -14429.475075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004338 eV added-field ion interaction -17.024914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10387E+01 rms(broyden)= 0.10378E+01 rms(prec ) = 0.11636E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8547 5.8557 2.3587 1.5424 1.5424 0.8008 0.8008 0.8006 0.6181 0.6181 0.5299 0.5299 0.4689 0.4689 0.3207 0.2813 0.1215 0.2393 0.1738 0.1738 0.2046 0.1880 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.62304062 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403262.94201178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.13275497 PAW double counting = 61444.39443578 -59820.66119977 entropy T*S EENTRO = -0.03059984 eigenvalues EBANDS = -2223.18326241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.86196312 eV energy without entropy = -407.83136328 energy(sigma->0) = -407.85176318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15500 total energy-change (2. order) :-0.3905423E+00 (-0.3480175E+00) number of electron 674.0000009 magnetization 21.8267701 augmentation part 199.6035122 magnetization 17.0170378 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.726042 electrons x Angstroem Tr[quadrupol] -14432.846803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015422 eV added-field ion interaction -29.935394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82582E+00 rms(broyden)= 0.82529E+00 rms(prec ) = 0.88268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8190 5.8239 2.3593 1.5388 1.5388 0.8053 0.8053 0.8049 0.6229 0.6229 0.5275 0.5275 0.4651 0.4651 0.3210 0.2801 0.1215 0.2399 0.2100 0.1748 0.1748 0.1880 0.1680 0.0502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.70147646 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403333.64995249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.81541979 PAW double counting = 61351.05387899 -59726.83603616 entropy T*S EENTRO = -0.03346540 eigenvalues EBANDS = -2140.10870595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.25250547 eV energy without entropy = -408.21904006 energy(sigma->0) = -408.24135033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11317 total energy-change (2. order) :-0.2486575E+00 (-0.1153209E-01) number of electron 674.0000009 magnetization 21.7881137 augmentation part 199.5881657 magnetization 17.1947764 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.747226 electrons x Angstroem Tr[quadrupol] -14433.221328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016335 eV added-field ion interaction -28.579380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84148E+00 rms(broyden)= 0.84146E+00 rms(prec ) = 0.89825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7861 5.8260 2.3585 1.5390 1.5390 0.8040 0.8040 0.8065 0.6207 0.6207 0.5276 0.5276 0.4655 0.4655 0.3211 0.2801 0.2399 0.1215 0.2105 0.1880 0.1746 0.1746 0.1682 0.0416 0.0416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.05657756 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403339.54386799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.48335141 PAW double counting = 61345.67844166 -59721.45214802 entropy T*S EENTRO = -0.03360281 eigenvalues EBANDS = -2135.49479412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.50116299 eV energy without entropy = -408.46756019 energy(sigma->0) = -408.48996206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.2909739E+00 (-0.3282697E-02) number of electron 674.0000009 magnetization 20.5351552 augmentation part 199.5819401 magnetization 15.9530620 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.748531 electrons x Angstroem Tr[quadrupol] -14433.099226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016392 eV added-field ion interaction -28.629319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82728E+00 rms(broyden)= 0.82728E+00 rms(prec ) = 0.88788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8142 6.2980 2.3572 1.5484 1.5484 0.8095 0.8095 0.8355 0.4643 0.4643 0.5870 0.5870 0.5185 0.5185 0.4511 0.4511 0.3193 0.2802 0.1215 0.2389 0.2223 0.2223 0.1884 0.1884 0.1632 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.00658164 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403337.85778885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.33333560 PAW double counting = 61350.08451298 -59725.82825276 entropy T*S EENTRO = -0.03371728 eigenvalues EBANDS = -2137.30168751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.79213687 eV energy without entropy = -408.75841959 energy(sigma->0) = -408.78089778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13319 total energy-change (2. order) :-0.5947618E+00 (-0.6663201E-02) number of electron 674.0000009 magnetization 20.5574004 augmentation part 199.5431072 magnetization 16.5551758 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.820207 electrons x Angstroem Tr[quadrupol] -14433.845293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019681 eV added-field ion interaction -31.370720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84082E+00 rms(broyden)= 0.84082E+00 rms(prec ) = 0.90152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7828 6.2634 2.3602 1.5461 1.5461 0.8097 0.8097 0.8346 0.5871 0.5871 0.4217 0.4217 0.5181 0.5181 0.4495 0.4495 0.3189 0.2800 0.1215 0.2390 0.2290 0.2290 0.1873 0.1873 0.1642 0.1642 0.1084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.26189155 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403354.93710506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.05389214 PAW double counting = 61343.02666562 -59718.41516975 entropy T*S EENTRO = -0.03331899 eigenvalues EBANDS = -2118.14863349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.38689865 eV energy without entropy = -409.35357965 energy(sigma->0) = -409.37579232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10693 total energy-change (2. order) : 0.6415762E-01 (-0.1505225E-03) number of electron 674.0000009 magnetization 20.8287385 augmentation part 199.5439369 magnetization 16.8124870 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.819134 electrons x Angstroem Tr[quadrupol] -14433.834643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019630 eV added-field ion interaction -31.329683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84127E+00 rms(broyden)= 0.84127E+00 rms(prec ) = 0.90198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7930 6.2422 2.3711 1.5408 1.5408 0.6372 0.8183 0.8183 0.8499 0.5562 0.5562 0.5997 0.5997 0.5127 0.5127 0.4429 0.4429 0.3188 0.2813 0.2530 0.2530 0.1215 0.2379 0.2067 0.1878 0.1664 0.1664 0.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.30297994 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403354.63235307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.10764881 PAW double counting = 61342.74599931 -59718.13932908 entropy T*S EENTRO = -0.03342021 eigenvalues EBANDS = -2118.47914604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.32274103 eV energy without entropy = -409.28932082 energy(sigma->0) = -409.31160096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11798 total energy-change (2. order) : 0.2773847E+00 (-0.2933911E-02) number of electron 674.0000009 magnetization 21.2193616 augmentation part 199.5518051 magnetization 17.0346879 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.816140 electrons x Angstroem Tr[quadrupol] -14433.820544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019487 eV added-field ion interaction -31.215187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84783E+00 rms(broyden)= 0.84783E+00 rms(prec ) = 0.90642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8021 6.2078 2.3667 1.5335 1.5335 1.0971 0.8197 0.8197 0.7123 0.7123 0.8420 0.6040 0.6040 0.5152 0.5152 0.4551 0.4551 0.2861 0.2861 0.3213 0.2808 0.1215 0.2380 0.2135 0.2135 0.1870 0.1843 0.1662 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.41761872 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403354.17447127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.26714997 PAW double counting = 61338.26531900 -59713.63667800 entropy T*S EENTRO = -0.03364035 eigenvalues EBANDS = -2118.95553368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.04535630 eV energy without entropy = -409.01171595 energy(sigma->0) = -409.03414285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11668 total energy-change (2. order) : 0.1493648E-01 (-0.2207602E-02) number of electron 674.0000009 magnetization 23.7561795 augmentation part 199.5558425 magnetization 19.3698328 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.790917 electrons x Angstroem Tr[quadrupol] -14433.607972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018301 eV added-field ion interaction -30.250471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84102E+00 rms(broyden)= 0.84102E+00 rms(prec ) = 0.89992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8130 6.0548 2.3882 1.7717 1.5213 1.5213 0.8356 0.8356 0.8246 0.8246 0.8143 0.6128 0.6128 0.5210 0.5210 0.4602 0.4602 0.3274 0.3274 0.3192 0.1215 0.2784 0.2397 0.2397 0.2389 0.2059 0.1877 0.1800 0.1661 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.38352027 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403349.53698850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.27942167 PAW double counting = 61343.79704420 -59719.18973350 entropy T*S EENTRO = -0.03379685 eigenvalues EBANDS = -2124.53476641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.03041982 eV energy without entropy = -408.99662296 energy(sigma->0) = -409.01915420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16871 total energy-change (2. order) : 0.4812857E+00 (-0.6816561E-01) number of electron 674.0000009 magnetization 28.6994155 augmentation part 199.6161911 magnetization 22.7602100 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.640748 electrons x Angstroem Tr[quadrupol] -14432.056404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012011 eV added-field ion interaction -24.506892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78368E+00 rms(broyden)= 0.78368E+00 rms(prec ) = 0.83948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8695 5.9565 3.5915 2.2459 1.4470 1.4470 0.9613 0.9613 0.8401 0.8401 0.8018 0.6786 0.6786 0.5629 0.5629 0.4415 0.4415 0.4162 0.4162 0.3695 0.3193 0.3193 0.2977 0.1215 0.2364 0.2248 0.2046 0.1662 0.1662 0.1876 0.1815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.13338917 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403315.07695064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.79582000 PAW double counting = 61347.96756357 -59723.38884601 entropy T*S EENTRO = -0.02860252 eigenvalues EBANDS = -2164.75638698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.54913410 eV energy without entropy = -408.52053158 energy(sigma->0) = -408.53959992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17789 total energy-change (2. order) : 0.1389801E+01 (-0.5560394E-01) number of electron 674.0000009 magnetization 31.6454913 augmentation part 199.7076113 magnetization 23.3289665 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.379765 electrons x Angstroem Tr[quadrupol] -14429.251379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004219 eV added-field ion interaction -14.524992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84884E+00 rms(broyden)= 0.84883E+00 rms(prec ) = 0.89845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8827 5.6436 4.7350 2.2301 1.4597 1.4597 0.9964 0.9964 0.7870 0.7870 0.7689 0.7689 0.7975 0.5717 0.5717 0.4496 0.4496 0.4529 0.4529 0.3334 0.3334 0.3325 0.2885 0.1215 0.2369 0.2216 0.2216 0.1662 0.1662 0.1877 0.1804 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.12308129 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403253.31009428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.01873225 PAW double counting = 61375.19037382 -59751.29689176 entropy T*S EENTRO = -0.00609848 eigenvalues EBANDS = -2235.68331563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.15933348 eV energy without entropy = -407.15323501 energy(sigma->0) = -407.15730066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16511 total energy-change (2. order) : 0.5941350E+00 (-0.1134184E-01) number of electron 674.0000009 magnetization 30.1982860 augmentation part 199.7517633 magnetization 20.9765153 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.219036 electrons x Angstroem Tr[quadrupol] -14427.427538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001404 eV added-field ion interaction -8.377532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95485E+00 rms(broyden)= 0.95485E+00 rms(prec ) = 0.99585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8499 5.8811 4.1972 2.1991 1.4395 1.4395 0.9835 0.9835 0.8348 0.8348 0.7394 0.7394 0.8090 0.5704 0.5704 0.4521 0.4521 0.1876 0.4256 0.4256 0.3470 0.3470 0.3384 0.1215 0.2889 0.2369 0.2263 0.2263 0.1662 0.1662 0.1809 0.1876 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.27335728 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403212.49423794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.53290216 PAW double counting = 61381.30151446 -59757.82527245 entropy T*S EENTRO = -0.00519456 eigenvalues EBANDS = -2282.15314677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.56519851 eV energy without entropy = -406.56000395 energy(sigma->0) = -406.56346699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13468 total energy-change (2. order) :-0.6375321E+00 (-0.4474550E-02) number of electron 674.0000009 magnetization 26.5529400 augmentation part 199.7272305 magnetization 17.7150430 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.306897 electrons x Angstroem Tr[quadrupol] -14428.469245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002755 eV added-field ion interaction -11.738001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89908E+00 rms(broyden)= 0.89908E+00 rms(prec ) = 0.94427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8388 6.4045 2.8573 2.1724 1.0675 1.3950 1.3950 0.9722 0.9722 0.9329 0.9329 0.7617 0.7617 0.8256 0.5768 0.5768 0.4732 0.4732 0.4329 0.4329 0.3526 0.3526 0.3256 0.1215 0.2814 0.2435 0.2435 0.2385 0.1662 0.1662 0.1815 0.1875 0.2009 0.2009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.91153625 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403236.06035366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.94487057 PAW double counting = 61386.07808273 -59762.48599742 entropy T*S EENTRO = -0.00510558 eigenvalues EBANDS = -2255.39064285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.20273066 eV energy without entropy = -407.19762508 energy(sigma->0) = -407.20102880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17269 total energy-change (2. order) :-0.1071716E+01 (-0.6605351E-01) number of electron 674.0000009 magnetization 23.6630781 augmentation part 199.6646153 magnetization 15.9467398 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.560429 electrons x Angstroem Tr[quadrupol] -14431.446851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009189 eV added-field ion interaction -21.434923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79992E+00 rms(broyden)= 0.79991E+00 rms(prec ) = 0.85322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8531 6.7322 2.1259 2.1259 2.2162 1.4044 1.4044 1.0446 1.0446 0.9622 0.9622 0.7821 0.7821 0.8035 0.5871 0.5871 0.4883 0.4883 0.4622 0.4622 0.3547 0.3547 0.3225 0.1215 0.2823 0.2725 0.2725 0.2373 0.1662 0.1662 0.2141 0.2141 0.1810 0.1877 0.1927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.20818043 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403301.43570926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.96305730 PAW double counting = 61390.48645362 -59766.74541903 entropy T*S EENTRO = -0.00849190 eigenvalues EBANDS = -2180.54739675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.27444629 eV energy without entropy = -408.26595439 energy(sigma->0) = -408.27161566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17363 total energy-change (2. order) : 0.6116592E-01 (-0.1293362E+00) number of electron 674.0000009 magnetization 20.8400159 augmentation part 199.6386823 magnetization 14.2331361 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.804884 electrons x Angstroem Tr[quadrupol] -14434.207501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018953 eV added-field ion interaction -30.784641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80268E+00 rms(broyden)= 0.80266E+00 rms(prec ) = 0.86175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8767 7.2644 2.3392 2.3392 2.2035 1.4246 1.4246 1.1846 1.1846 0.9081 0.9081 0.7983 0.7983 0.7645 0.6017 0.6017 0.5043 0.5043 0.4557 0.4557 0.3981 0.3981 0.3326 0.3326 0.3339 0.1215 0.2826 0.2485 0.2368 0.2368 0.1662 0.1662 0.2022 0.1813 0.1876 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.84869849 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403356.33490914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.79519048 PAW double counting = 61366.47130004 -59742.67214800 entropy T*S EENTRO = -0.02022315 eigenvalues EBANDS = -2116.10606839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.21328037 eV energy without entropy = -408.19305722 energy(sigma->0) = -408.20653932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17262 total energy-change (2. order) : 0.7176281E+00 (-0.1112142E+00) number of electron 674.0000009 magnetization 16.3550313 augmentation part 199.6112201 magnetization 11.1441503 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -1.056062 electrons x Angstroem Tr[quadrupol] -14434.828376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032628 eV added-field ion interaction -78.202407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82947E+00 rms(broyden)= 0.82945E+00 rms(prec ) = 0.88829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9161 8.3200 2.4461 2.4461 2.2118 1.3743 1.3743 1.4542 1.4542 0.8425 0.8425 0.8299 0.8299 0.7549 0.6622 0.6622 0.5694 0.5694 0.4814 0.4814 0.4037 0.4037 0.3739 0.3739 0.3212 0.1215 0.2745 0.2745 0.2660 0.2369 0.2277 0.1662 0.1662 0.2036 0.1812 0.1876 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.41725775 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403403.89689368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.14656042 PAW double counting = 61352.29360724 -59728.67536565 entropy T*S EENTRO = -0.03146670 eigenvalues EBANDS = -2020.55423095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.49565226 eV energy without entropy = -407.46418556 energy(sigma->0) = -407.48516336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17739 total energy-change (2. order) : 0.1177698E+01 (-0.1729988E+00) number of electron 674.0000009 magnetization 12.4286949 augmentation part 199.5584625 magnetization 9.6700411 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -1.352282 electrons x Angstroem Tr[quadrupol] -14439.169105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.053499 eV added-field ion interaction -75.929464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91826E+00 rms(broyden)= 0.91823E+00 rms(prec ) = 0.98016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9315 9.1307 2.4279 2.4279 2.2569 1.4955 1.4955 1.4781 1.4781 0.8200 0.8200 0.8504 0.8504 0.7036 0.7036 0.7551 0.5838 0.5838 0.4875 0.4875 0.4240 0.4240 0.3679 0.3679 0.1215 0.3215 0.2786 0.2745 0.2745 0.1662 0.1662 0.2376 0.2211 0.2211 0.1813 0.1876 0.2018 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1277.66932963 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403473.57644601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.87479787 PAW double counting = 61335.70808174 -59712.23137207 entropy T*S EENTRO = -0.02508707 eigenvalues EBANDS = -1952.54213769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.31795427 eV energy without entropy = -406.29286720 energy(sigma->0) = -406.30959191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17440 total energy-change (2. order) : 0.1097038E+01 (-0.8859441E-01) number of electron 674.0000009 magnetization 9.0307839 augmentation part 199.4970469 magnetization 7.9483959 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -1.617705 electrons x Angstroem Tr[quadrupol] -14440.290541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.076561 eV added-field ion interaction -129.445901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93808E+00 rms(broyden)= 0.93806E+00 rms(prec ) = 0.10059E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9447 10.1214 2.4215 2.4215 2.2701 1.5187 1.5187 1.4829 1.4829 0.8083 0.8083 0.8643 0.8643 0.7336 0.7336 0.7405 0.5890 0.5890 0.4878 0.4878 0.4396 0.4396 0.3596 0.3596 0.3311 0.3047 0.3047 0.1215 0.2826 0.2419 0.2373 0.2373 0.1662 0.1662 0.1811 0.2010 0.2010 0.1877 0.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1224.12983016 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403536.59822439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.83227008 PAW double counting = 61321.50265106 -59697.93712496 entropy T*S EENTRO = -0.00860542 eigenvalues EBANDS = -1835.94659162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.22091577 eV energy without entropy = -405.21231035 energy(sigma->0) = -405.21804730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16880 total energy-change (2. order) : 0.8102999E+00 (-0.4508978E-01) number of electron 674.0000009 magnetization 9.0367738 augmentation part 199.0935241 magnetization 9.8211235 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -1.828106 electrons x Angstroem Tr[quadrupol] -14444.339408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.097771 eV added-field ion interaction -108.100981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15862E+01 rms(broyden)= 0.15858E+01 rms(prec ) = 0.16850E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9203 10.1086 2.4249 2.4249 2.2696 1.5193 1.5193 1.4820 1.4820 0.8085 0.8085 0.8634 0.8634 0.7337 0.7337 0.7413 0.5889 0.5889 0.4876 0.4876 0.4393 0.4393 0.3592 0.3592 0.0021 0.3312 0.3051 0.3051 0.1215 0.2826 0.2418 0.2373 0.2373 0.1662 0.1662 0.2012 0.2012 0.1811 0.1877 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1245.45354027 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403588.35877223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.75088978 PAW double counting = 61309.52738951 -59685.80408851 entropy T*S EENTRO = 0.00474449 eigenvalues EBANDS = -1805.78919853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.41061591 eV energy without entropy = -404.41536040 energy(sigma->0) = -404.41219741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11538 total energy-change (2. order) : 0.7803620E-01 (-0.1163480E-02) number of electron 674.0000009 magnetization 7.9908538 augmentation part 199.0943204 magnetization 8.7824217 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -1.819470 electrons x Angstroem Tr[quadrupol] -14444.996128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.096850 eV added-field ion interaction -91.304424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15702E+01 rms(broyden)= 0.15702E+01 rms(prec ) = 0.16704E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9051 10.2154 2.4050 2.4050 2.2754 1.5354 1.5354 1.4814 1.4814 0.8104 0.8104 0.8610 0.8610 0.7310 0.7310 0.7424 0.5886 0.5886 0.4871 0.4871 0.4420 0.4420 0.3603 0.3603 0.1178 0.1178 0.1215 0.3307 0.2987 0.2987 0.2831 0.2415 0.2365 0.2365 0.1662 0.1662 0.2018 0.1810 0.1936 0.1872 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1262.25101908 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403587.02236643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.78053431 PAW double counting = 61309.25206046 -59685.55425763 entropy T*S EENTRO = 0.00468627 eigenvalues EBANDS = -1823.84913508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.33257971 eV energy without entropy = -404.33726598 energy(sigma->0) = -404.33414180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13922 total energy-change (2. order) : 0.2170970E+00 (-0.4838280E-02) number of electron 674.0000009 magnetization 7.8499361 augmentation part 199.0591333 magnetization 8.9594782 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.876330 electrons x Angstroem Tr[quadrupol] -14446.240416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.102998 eV added-field ion interaction -82.961168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16263E+01 rms(broyden)= 0.16263E+01 rms(prec ) = 0.17288E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8993 10.2678 2.4094 2.4094 2.2608 1.5343 1.5343 1.4728 1.4728 0.8169 0.8169 0.8588 0.8588 0.7208 0.7208 0.7404 0.5875 0.5875 0.3418 0.3418 0.4872 0.4872 0.4440 0.4440 0.3644 0.3644 0.3316 0.3092 0.3092 0.1215 0.2817 0.2466 0.2380 0.2380 0.1662 0.1662 0.2185 0.1812 0.1876 0.2014 0.1920 0.1383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1270.58812679 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403600.08914190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.09032851 PAW double counting = 61304.40958887 -59680.64326041 entropy T*S EENTRO = 0.00835616 eigenvalues EBANDS = -1819.28436000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.11548267 eV energy without entropy = -404.12383883 energy(sigma->0) = -404.11826805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11205 total energy-change (2. order) :-0.5321450E-01 (-0.5362740E-03) number of electron 674.0000009 magnetization 6.9906534 augmentation part 199.0611686 magnetization 8.1354525 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.873208 electrons x Angstroem Tr[quadrupol] -14446.452895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.102655 eV added-field ion interaction -77.234178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15897E+01 rms(broyden)= 0.15897E+01 rms(prec ) = 0.16934E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9191 10.8035 2.3342 2.3342 2.2763 1.5638 1.5638 1.4885 1.4885 0.8240 0.8240 0.8790 0.8790 0.6947 0.6947 0.7373 0.7373 0.7333 0.5875 0.5875 0.4913 0.4913 0.3991 0.3991 0.4143 0.4143 0.3633 0.3633 0.1215 0.3238 0.2840 0.2770 0.2770 0.2371 0.2340 0.2340 0.1662 0.1662 0.2015 0.1812 0.1876 0.1921 0.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1276.31545974 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403598.01344284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.01110889 PAW double counting = 61309.38750842 -59685.62433045 entropy T*S EENTRO = 0.00935396 eigenvalues EBANDS = -1827.05923420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.16869717 eV energy without entropy = -404.17805113 energy(sigma->0) = -404.17181516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15666 total energy-change (2. order) : 0.9456330E-01 (-0.5475761E-02) number of electron 674.0000009 magnetization 4.4503853 augmentation part 199.0621766 magnetization 5.7670140 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.878839 electrons x Angstroem Tr[quadrupol] -14446.450956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.103273 eV added-field ion interaction -77.466338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14642E+01 rms(broyden)= 0.14642E+01 rms(prec ) = 0.15748E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9626 12.4107 2.2251 2.2251 2.1940 1.5436 1.5436 1.5108 1.5108 1.0386 1.0386 0.9660 0.9660 0.8150 0.8150 0.7821 0.7821 0.7133 0.5830 0.5830 0.5102 0.5102 0.4612 0.4612 0.4522 0.4522 0.3708 0.3708 0.1215 0.3376 0.3002 0.3002 0.2807 0.2679 0.2348 0.2335 0.2335 0.1662 0.1662 0.2015 0.1812 0.1876 0.1921 0.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1276.08268133 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403596.35507009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.00342178 PAW double counting = 61336.63382209 -59712.76713648 entropy T*S EENTRO = 0.01502595 eigenvalues EBANDS = -1828.49175774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.07413387 eV energy without entropy = -404.08915981 energy(sigma->0) = -404.07914252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17667 total energy-change (2. order) : 0.7398303E+00 (-0.3184785E-01) number of electron 674.0000009 magnetization 1.7182462 augmentation part 199.1456904 magnetization 3.1347534 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -1.907464 electrons x Angstroem Tr[quadrupol] -14444.261910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.106444 eV added-field ion interaction -129.867203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10801E+01 rms(broyden)= 0.10801E+01 rms(prec ) = 0.12040E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9849 13.7196 2.1846 2.1846 2.1130 1.4531 1.4531 1.5161 1.5161 1.1656 1.1656 1.0977 1.0977 0.8113 0.8113 0.7988 0.7988 0.7054 0.5983 0.5983 0.5418 0.5418 0.4697 0.4697 0.4574 0.4574 0.3720 0.3720 0.1215 0.3224 0.3224 0.3192 0.2818 0.2818 0.2687 0.2368 0.2322 0.2322 0.1662 0.1662 0.2015 0.1812 0.1876 0.1921 0.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1223.67864541 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403598.05557576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.34121629 PAW double counting = 61432.00159900 -59807.97755532 entropy T*S EENTRO = 0.02803816 eigenvalues EBANDS = -1774.15555065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.33430355 eV energy without entropy = -403.36234170 energy(sigma->0) = -403.34364960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17488 total energy-change (2. order) : 0.8678965E+00 (-0.2691859E-01) number of electron 674.0000009 magnetization 12.7286816 augmentation part 199.3767432 magnetization 13.7091932 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -1.962552 electrons x Angstroem Tr[quadrupol] -14443.853443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.112681 eV added-field ion interaction -157.039935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96739E+00 rms(broyden)= 0.96718E+00 rms(prec ) = 0.10555E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8448 8.1891 2.3485 2.3485 1.7718 1.7718 1.2081 1.2081 1.2356 1.2356 0.7663 0.7663 0.9538 0.7920 0.7920 0.6635 0.5548 0.5548 0.5864 0.5864 0.3949 0.3949 0.3646 0.3646 0.1538 0.1538 0.3462 0.3462 0.3101 0.2797 0.2797 0.2674 0.2397 0.1689 0.2314 0.2098 0.2098 0.1746 0.1992 0.1840 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1196.49967603 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403608.45537508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.89083802 PAW double counting = 61518.31126062 -59894.19798620 entropy T*S EENTRO = 0.01626679 eigenvalues EBANDS = -1736.33596655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.46640706 eV energy without entropy = -402.48267385 energy(sigma->0) = -402.47182932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.2374762E+01 (-0.2916753E+00) number of electron 674.0000009 magnetization 8.0034014 augmentation part 199.7054381 magnetization 6.8908762 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -1.269287 electrons x Angstroem Tr[quadrupol] -14438.997911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.047133 eV added-field ion interaction -75.056488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97567E+00 rms(broyden)= 0.97556E+00 rms(prec ) = 0.10212E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8822 9.7683 2.1782 2.1782 1.9322 1.9322 1.4117 1.4117 1.1399 1.1399 1.1095 0.7913 0.7913 0.8320 0.8320 0.6505 0.5899 0.5899 0.5553 0.5553 0.4256 0.4256 0.3771 0.3771 0.1385 0.1385 0.3647 0.3647 0.3172 0.2774 0.2774 0.2797 0.1582 0.1744 0.2073 0.2073 0.1866 0.1907 0.1994 0.2144 0.2400 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1278.54867164 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403434.39172467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.65293749 PAW double counting = 61597.27452305 -59975.19866428 entropy T*S EENTRO = -0.01209742 eigenvalues EBANDS = -1989.51969375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.84116863 eV energy without entropy = -404.82907121 energy(sigma->0) = -404.83713616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17824 total energy-change (2. order) : 0.3863985E+01 (-0.1574656E+00) number of electron 674.0000009 magnetization 3.9377929 augmentation part 199.7325702 magnetization 4.0839478 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -1.426629 electrons x Angstroem Tr[quadrupol] -14440.242648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.059543 eV added-field ion interaction -97.130144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10157E+01 rms(broyden)= 0.10157E+01 rms(prec ) = 0.10595E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9267 11.8251 2.1078 2.1078 1.8070 1.8070 1.4250 1.4250 1.1065 1.1065 1.4565 0.8865 0.8865 0.8375 0.8375 0.6503 0.5954 0.5954 0.5542 0.5542 0.5183 0.5183 0.3834 0.3834 0.1424 0.1424 0.3870 0.3734 0.3283 0.2918 0.2918 0.2828 0.2773 0.1584 0.1744 0.2365 0.2365 0.2211 0.2211 0.1866 0.1888 0.1977 0.2072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1256.46260517 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403459.04237778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.33949506 PAW double counting = 61672.21469762 -60050.46359727 entropy T*S EENTRO = 0.01511284 eigenvalues EBANDS = -1941.30799823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.97718329 eV energy without entropy = -400.99229612 energy(sigma->0) = -400.98222090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17694 total energy-change (2. order) : 0.3044569E+01 (-0.7696420E-01) number of electron 674.0000009 magnetization 0.2328302 augmentation part 199.7809833 magnetization 0.7278563 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -1.525591 electrons x Angstroem Tr[quadrupol] -14440.699064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.068090 eV added-field ion interaction -112.971476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10852E+01 rms(broyden)= 0.10852E+01 rms(prec ) = 0.11279E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9799 14.3880 2.2015 2.2015 1.7042 1.7042 1.3868 1.3868 1.4455 1.0822 1.0822 0.9892 0.9892 0.8766 0.8766 0.6433 0.5842 0.5842 0.5946 0.5946 0.5776 0.5776 0.3922 0.3922 0.1401 0.1401 0.3977 0.3407 0.3407 0.3460 0.2879 0.2879 0.2938 0.2780 0.1561 0.1741 0.2382 0.2382 0.2230 0.2230 0.1864 0.1891 0.1975 0.2041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1240.61272608 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403470.03694621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.47158620 PAW double counting = 61705.10559953 -60083.58876155 entropy T*S EENTRO = 0.01900871 eigenvalues EBANDS = -1913.32070680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.93261471 eV energy without entropy = -397.95162343 energy(sigma->0) = -397.93895095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17713 total energy-change (2. order) : 0.1957685E+01 (-0.4818238E-01) number of electron 674.0000009 magnetization -2.2467982 augmentation part 199.8098474 magnetization -1.3141788 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -1.549170 electrons x Angstroem Tr[quadrupol] -14441.126408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.070211 eV added-field ion interaction -110.095331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11927E+01 rms(broyden)= 0.11927E+01 rms(prec ) = 0.12321E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0395 17.0167 2.3227 2.3227 1.6393 1.6393 1.3850 1.3850 1.1443 1.1443 1.2203 0.9796 0.9796 1.0496 1.0496 0.7023 0.7023 0.6384 0.5627 0.5627 0.5995 0.5995 0.3934 0.3934 0.3917 0.3917 0.4134 0.1410 0.1410 0.3437 0.3231 0.2980 0.2980 0.2775 0.1571 0.2645 0.1744 0.2370 0.2370 0.2204 0.2204 0.1968 0.2041 0.1868 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1243.48675023 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403462.86146177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.67355803 PAW double counting = 61750.17802830 -60128.77546774 entropy T*S EENTRO = 0.01011118 eigenvalues EBANDS = -1922.49132755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.97493000 eV energy without entropy = -395.98504118 energy(sigma->0) = -395.97830039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17440 total energy-change (2. order) : 0.3467298E+00 (-0.1802405E-01) number of electron 674.0000009 magnetization -3.4781354 augmentation part 199.8134243 magnetization -2.2383398 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -1.504086 electrons x Angstroem Tr[quadrupol] -14441.270278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.066184 eV added-field ion interaction -93.428425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12304E+01 rms(broyden)= 0.12304E+01 rms(prec ) = 0.12668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8222 8.8563 1.3323 1.3323 1.6516 1.4975 1.4975 1.2631 1.2631 1.2342 1.2342 0.8937 0.8617 0.7745 0.7745 0.6377 0.6377 0.5543 0.5543 0.4675 0.4675 0.5219 0.3736 0.3736 0.1520 0.1520 0.3234 0.2835 0.2835 0.2835 0.2727 0.1560 0.2477 0.2477 0.1707 0.2342 0.2305 0.2155 0.1981 0.1981 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1260.15768315 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403438.35995625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.57086145 PAW double counting = 61769.60941333 -60148.13771374 entropy T*S EENTRO = 0.01728685 eigenvalues EBANDS = -1963.29065434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.62820023 eV energy without entropy = -395.64548709 energy(sigma->0) = -395.63396252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17115 total energy-change (2. order) : 0.1528117E+00 (-0.9128148E-02) number of electron 674.0000009 magnetization -4.9104044 augmentation part 199.8431174 magnetization -3.5661283 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -1.390092 electrons x Angstroem Tr[quadrupol] -14440.190261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.056532 eV added-field ion interaction -82.200004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12148E+01 rms(broyden)= 0.12148E+01 rms(prec ) = 0.12493E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8409 9.2386 1.9724 1.4981 1.4981 1.6320 1.6320 1.1988 1.1988 1.2195 1.2195 0.9109 0.7922 0.7922 0.8204 0.6472 0.6472 0.5823 0.5823 0.5521 0.4327 0.4327 0.4160 0.3733 0.3733 0.1569 0.1569 0.2754 0.2754 0.3235 0.1455 0.1716 0.2792 0.2707 0.1878 0.1994 0.1994 0.2457 0.2457 0.2202 0.2277 0.2346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1271.39575592 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403395.80208146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.22750318 PAW double counting = 61759.23201791 -60137.84756146 entropy T*S EENTRO = 0.02060080 eigenvalues EBANDS = -2016.50650280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.47538858 eV energy without entropy = -395.49598938 energy(sigma->0) = -395.48225551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16799 total energy-change (2. order) :-0.4202525E+00 (-0.6645142E-02) number of electron 674.0000009 magnetization -4.8559710 augmentation part 199.8421159 magnetization -3.4773448 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -1.398894 electrons x Angstroem Tr[quadrupol] -14439.842539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.057250 eV added-field ion interaction -78.546692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11371E+01 rms(broyden)= 0.11371E+01 rms(prec ) = 0.11728E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8453 9.5909 2.1374 1.5213 1.5213 1.5956 1.5956 1.1931 1.1931 1.2219 1.2219 0.8429 0.8429 0.8565 0.8113 0.6455 0.6455 0.5866 0.5866 0.5811 0.4417 0.4417 0.4335 0.3648 0.3648 0.3621 0.3621 0.1346 0.1346 0.3240 0.3188 0.1597 0.1728 0.2734 0.2734 0.1873 0.2008 0.2008 0.2103 0.2433 0.2433 0.2282 0.2347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.04835009 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403381.77032580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.87235339 PAW double counting = 61702.15903412 -60080.75698782 entropy T*S EENTRO = 0.02384452 eigenvalues EBANDS = -2034.27678890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.89564109 eV energy without entropy = -395.91948562 energy(sigma->0) = -395.90358927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15513 total energy-change (2. order) :-0.7810350E+00 (-0.4518130E-02) number of electron 674.0000009 magnetization -3.8749437 augmentation part 199.8366029 magnetization -2.5021741 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -1.384603 electrons x Angstroem Tr[quadrupol] -14439.324220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.056087 eV added-field ion interaction -77.744250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10227E+01 rms(broyden)= 0.10227E+01 rms(prec ) = 0.10628E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8468 9.8204 2.1560 1.5088 1.5088 1.5049 1.5049 1.1364 1.1364 1.3160 1.3160 0.9565 0.9565 0.8774 0.6826 0.6826 0.6954 0.5158 0.5158 0.5805 0.5805 0.5723 0.4998 0.4998 0.1198 0.1198 0.3761 0.3761 0.3296 0.3296 0.2923 0.2923 0.2976 0.1641 0.2702 0.1752 0.1863 0.2006 0.2006 0.2095 0.2280 0.2432 0.2432 0.2348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.85195644 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403371.01905088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.24245144 PAW double counting = 61637.74479606 -60016.35040234 entropy T*S EENTRO = 0.02380049 eigenvalues EBANDS = -2045.97510664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.67667610 eV energy without entropy = -396.70047659 energy(sigma->0) = -396.68460960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15298 total energy-change (2. order) :-0.1139789E+01 (-0.5881614E-02) number of electron 674.0000009 magnetization -1.8360638 augmentation part 199.8310715 magnetization -0.4932953 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -1.332911 electrons x Angstroem Tr[quadrupol] -14438.500321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.051977 eV added-field ion interaction -74.841823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89521E+00 rms(broyden)= 0.89521E+00 rms(prec ) = 0.94051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8538 9.4145 1.9464 1.9464 2.0901 1.5273 1.5273 1.1184 1.1184 1.2941 1.2941 1.0804 1.0804 0.8899 0.7916 0.6709 0.6709 0.5936 0.5936 0.5912 0.5912 0.5552 0.4539 0.4539 0.4547 0.1268 0.1268 0.3741 0.3741 0.3251 0.3011 0.3011 0.2986 0.1574 0.2692 0.2646 0.1729 0.2428 0.2346 0.2273 0.2273 0.2123 0.1975 0.1975 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1278.75849266 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403354.79927224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.27520498 PAW double counting = 61570.26175811 -59948.87521811 entropy T*S EENTRO = 0.02045160 eigenvalues EBANDS = -2065.26276162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.81646531 eV energy without entropy = -397.83691691 energy(sigma->0) = -397.82328251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16496 total energy-change (2. order) :-0.2129023E+01 (-0.1870713E-01) number of electron 674.0000009 magnetization -0.5372708 augmentation part 199.8229489 magnetization 0.6102396 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -1.194196 electrons x Angstroem Tr[quadrupol] -14436.850126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.041721 eV added-field ion interaction -63.490010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76697E+00 rms(broyden)= 0.76697E+00 rms(prec ) = 0.81765E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8595 8.6837 2.1667 1.9577 1.9577 1.4943 1.4943 1.0658 1.0658 1.1097 1.1097 1.1589 1.1589 0.8613 0.6649 0.6649 0.5793 0.5793 0.4892 0.4892 0.5337 0.5337 0.3874 0.3874 0.1151 0.1151 0.3512 0.1601 0.1917 0.1917 0.1747 0.1893 0.2075 0.2075 0.2987 0.2995 0.2750 0.2750 0.2510 0.2382 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.12056087 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403317.59051584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.42841859 PAW double counting = 61511.54452633 -59890.12211232 entropy T*S EENTRO = 0.01185766 eigenvalues EBANDS = -2114.14310294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.94548833 eV energy without entropy = -399.95734599 energy(sigma->0) = -399.94944088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15820 total energy-change (2. order) :-0.1322384E+01 (-0.7850200E-02) number of electron 674.0000009 magnetization -1.1246913 augmentation part 199.8138212 magnetization -0.1621183 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -1.088654 electrons x Angstroem Tr[quadrupol] -14435.597163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034673 eV added-field ion interaction -57.878819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70885E+00 rms(broyden)= 0.70885E+00 rms(prec ) = 0.76270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8656 9.0161 2.1736 2.0616 2.0616 1.5084 1.5084 1.0598 1.0598 1.1096 1.1096 1.2195 1.2195 0.8643 0.6684 0.6684 0.5885 0.5885 0.4980 0.4980 0.5405 0.5405 0.3870 0.3870 0.4052 0.1269 0.1269 0.3180 0.1575 0.1950 0.1950 0.1748 0.1892 0.2053 0.2065 0.2997 0.2811 0.2784 0.2378 0.2430 0.2525 0.2599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.73880079 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403290.71983533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.19110427 PAW double counting = 61502.68938520 -59881.27990065 entropy T*S EENTRO = 0.01059166 eigenvalues EBANDS = -2146.70289798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.26787273 eV energy without entropy = -401.27846439 energy(sigma->0) = -401.27140328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15231 total energy-change (2. order) :-0.1716938E-02 (-0.2741877E-02) number of electron 674.0000009 magnetization -0.2663800 augmentation part 199.8352127 magnetization 0.7662339 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -1.018300 electrons x Angstroem Tr[quadrupol] -14434.830445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030336 eV added-field ion interaction -54.138426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70601E+00 rms(broyden)= 0.70601E+00 rms(prec ) = 0.75535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8771 9.0116 2.2747 2.2747 2.1581 1.4970 1.4970 1.3907 1.3907 1.0786 1.0786 1.1426 1.1426 0.8354 0.6997 0.6997 0.5181 0.5181 0.5491 0.5491 0.5843 0.5261 0.5261 0.3974 0.3974 0.1452 0.1452 0.3481 0.1442 0.1696 0.2937 0.2937 0.2936 0.1927 0.1927 0.1893 0.2018 0.2807 0.2160 0.2642 0.2379 0.2453 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.48353015 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403268.62595491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.98726330 PAW double counting = 61500.31086517 -59878.87562401 entropy T*S EENTRO = 0.01083926 eigenvalues EBANDS = -2172.36538794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.26958967 eV energy without entropy = -401.28042893 energy(sigma->0) = -401.27320276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16651 total energy-change (2. order) :-0.2306985E+01 (-0.2544774E-01) number of electron 674.0000009 magnetization -0.5009804 augmentation part 199.8416740 magnetization 0.4040292 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.819387 electrons x Angstroem Tr[quadrupol] -14432.411587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019642 eV added-field ion interaction -43.563108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62792E+00 rms(broyden)= 0.62792E+00 rms(prec ) = 0.67829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8774 9.2249 2.4855 2.4855 2.1856 1.4962 1.4962 1.3407 1.3407 1.0925 1.0925 1.1499 1.1499 0.8246 0.5230 0.5230 0.6803 0.6803 0.5460 0.5460 0.5591 0.5299 0.5299 0.4473 0.1182 0.1182 0.3108 0.3108 0.3894 0.3727 0.3021 0.2917 0.1614 0.1684 0.1873 0.1873 0.1972 0.2019 0.2681 0.2373 0.2373 0.2428 0.2386 0.2567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.06954271 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403211.59027507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.81695274 PAW double counting = 61489.60747201 -59868.08258961 entropy T*S EENTRO = 0.01153482 eigenvalues EBANDS = -2240.21409126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.57657435 eV energy without entropy = -403.58810917 energy(sigma->0) = -403.58041929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13238 total energy-change (2. order) :-0.1189222E+00 (-0.1252324E-02) number of electron 674.0000009 magnetization -0.4868447 augmentation part 199.8509059 magnetization 0.4457090 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.775922 electrons x Angstroem Tr[quadrupol] -14431.935542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017613 eV added-field ion interaction -41.252280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61566E+00 rms(broyden)= 0.61566E+00 rms(prec ) = 0.66449E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8797 9.2562 2.6890 2.6890 2.2152 1.4759 1.4759 1.0955 1.0955 1.1765 1.1765 1.2955 1.2955 0.9025 0.7358 0.7358 0.3702 0.3702 0.5656 0.5656 0.5111 0.5111 0.5574 0.2705 0.2705 0.4677 0.4294 0.4294 0.3644 0.3644 0.1411 0.1576 0.2913 0.2913 0.1734 0.1943 0.1943 0.1944 0.2033 0.2725 0.2639 0.2428 0.2428 0.2470 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.38239888 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403198.23884415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.62739958 PAW double counting = 61490.62684045 -59869.09738691 entropy T*S EENTRO = 0.01130513 eigenvalues EBANDS = -2255.81208882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.69549652 eV energy without entropy = -403.70680165 energy(sigma->0) = -403.69926490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14468 total energy-change (2. order) :-0.3818049E+00 (-0.3265765E-02) number of electron 674.0000009 magnetization 2.6013990 augmentation part 199.8615249 magnetization 3.5208728 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.695639 electrons x Angstroem Tr[quadrupol] -14430.941647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014157 eV added-field ion interaction -36.983988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59305E+00 rms(broyden)= 0.59305E+00 rms(prec ) = 0.64032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7186 2.8988 1.5580 1.5580 1.9274 1.9274 1.6300 1.2199 1.2199 1.1258 1.1258 1.1694 0.7744 0.7744 0.7692 0.5920 0.5920 0.6889 0.6889 0.5352 0.5017 0.5017 0.3651 0.3651 0.1211 0.3694 0.3694 0.1521 0.3435 0.2984 0.2984 0.1766 0.1891 0.1990 0.2742 0.2624 0.2624 0.2189 0.2300 0.2300 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.65414698 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403172.91702715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.20814105 PAW double counting = 61474.67693165 -59853.14689783 entropy T*S EENTRO = 0.01130232 eigenvalues EBANDS = -2285.36877771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.07730138 eV energy without entropy = -404.08860369 energy(sigma->0) = -404.08106882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17869 total energy-change (2. order) :-0.8151072E+01 (-0.9516565E+00) number of electron 674.0000009 magnetization 3.1240656 augmentation part 200.2397349 magnetization 2.4351430 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.017948 electrons x Angstroem Tr[quadrupol] -14422.329919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.954199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95644E+00 rms(broyden)= 0.95421E+00 rms(prec ) = 0.95905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7240 3.8480 1.9550 1.9550 1.4131 1.4131 1.7288 1.1992 1.1992 1.1017 1.1017 1.0985 0.8113 0.8113 0.7931 0.7501 0.7501 0.5902 0.5902 0.0021 0.5377 0.4015 0.4015 0.4806 0.3906 0.3824 0.3824 0.3462 0.2964 0.2964 0.1518 0.1518 0.1971 0.1971 0.1929 0.2964 0.2266 0.2266 0.2611 0.2735 0.2473 0.2367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.60648212 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402966.90244340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53631397 PAW double counting = 61318.95595282 -59697.15521291 entropy T*S EENTRO = 0.00977538 eigenvalues EBANDS = -2532.08412050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.22837320 eV energy without entropy = -412.23814858 energy(sigma->0) = -412.23163166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15866 total energy-change (2. order) :-0.3327965E+00 (-0.3838516E-01) number of electron 674.0000009 magnetization 2.9343009 augmentation part 200.2175401 magnetization 2.1686043 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.012379 electrons x Angstroem Tr[quadrupol] -14422.486346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.695097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81995E+00 rms(broyden)= 0.81983E+00 rms(prec ) = 0.82536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7110 3.9421 1.4642 1.4642 1.9177 1.9177 1.7295 1.1912 1.1912 1.1154 1.1154 1.0830 0.8390 0.8390 0.7915 0.7452 0.7452 0.5777 0.5777 0.0008 0.5370 0.4010 0.4010 0.4926 0.0527 0.3978 0.3978 0.1472 0.1472 0.3647 0.3440 0.2894 0.2894 0.1796 0.3040 0.1911 0.2029 0.2275 0.2275 0.2735 0.2635 0.2478 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.34738473 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402972.72723257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43250379 PAW double counting = 61338.65521838 -59716.84629653 entropy T*S EENTRO = 0.01147503 eigenvalues EBANDS = -2526.23910182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.56116967 eV energy without entropy = -412.57264471 energy(sigma->0) = -412.56499468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12491 total energy-change (2. order) : 0.1945113E+00 (-0.2835964E-02) number of electron 674.0000009 magnetization 3.0529199 augmentation part 200.2204271 magnetization 2.3155561 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.014547 electrons x Angstroem Tr[quadrupol] -14422.486659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.860191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80805E+00 rms(broyden)= 0.80805E+00 rms(prec ) = 0.81361E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7035 3.9472 1.4696 1.4696 1.9049 1.9049 1.7296 1.1973 1.1973 1.1133 1.1133 1.0751 0.8325 0.8325 0.7689 0.7689 0.7666 0.6083 0.6083 0.1187 0.1774 0.1774 0.5299 0.4948 0.3761 0.3761 0.4096 0.4096 0.1164 0.1433 0.3495 0.3455 0.1758 0.2807 0.2807 0.3076 0.1915 0.2052 0.2267 0.2267 0.2740 0.2657 0.2477 0.2365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.51247689 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402972.42209336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.50587582 PAW double counting = 61340.66177713 -59718.85830517 entropy T*S EENTRO = 0.01050034 eigenvalues EBANDS = -2526.58176937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.36665840 eV energy without entropy = -412.37715875 energy(sigma->0) = -412.37015852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11505 total energy-change (2. order) :-0.1171174E-01 (-0.6737671E-03) number of electron 674.0000009 magnetization 3.0430342 augmentation part 200.2212869 magnetization 2.2880615 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.027045 electrons x Angstroem Tr[quadrupol] -14422.350019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 1.599248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80772E+00 rms(broyden)= 0.80772E+00 rms(prec ) = 0.81337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7032 3.9461 1.4886 1.4886 1.9175 1.9175 1.7380 1.0901 1.0901 1.1188 1.1188 1.1083 0.8266 0.8266 0.1713 0.6924 0.6924 0.7551 0.7551 0.7655 0.3091 0.3091 0.5313 0.4179 0.4179 0.4776 0.3946 0.3946 0.1271 0.3217 0.3217 0.3551 0.1463 0.3344 0.3068 0.2019 0.2019 0.1918 0.2071 0.2108 0.2726 0.2600 0.2505 0.2361 0.2361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.25151900 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402969.39525217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48991552 PAW double counting = 61338.16153850 -59716.36073475 entropy T*S EENTRO = 0.01108381 eigenvalues EBANDS = -2530.34131937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.37837015 eV energy without entropy = -412.38945396 energy(sigma->0) = -412.38206475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11354 total energy-change (2. order) :-0.3860844E-01 (-0.1166635E-02) number of electron 674.0000009 magnetization 8.4036077 augmentation part 200.2174090 magnetization 7.6481744 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.013901 electrons x Angstroem Tr[quadrupol] -14422.488321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.822012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81153E+00 rms(broyden)= 0.81153E+00 rms(prec ) = 0.81702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6986 4.6341 1.8771 1.8771 1.4365 1.4365 1.1073 1.1073 0.9645 0.9645 0.9714 0.6728 0.6728 0.7836 0.7836 0.1890 0.4691 0.4691 0.5703 0.5703 0.5277 0.5277 0.4742 0.4341 0.4341 0.1175 0.3016 0.3016 0.1665 0.1665 0.3493 0.3251 0.1923 0.2063 0.3048 0.2852 0.2852 0.2715 0.2341 0.2416 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.47429906 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402973.07619379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48673863 PAW double counting = 61337.61638987 -59715.81351235 entropy T*S EENTRO = 0.01115738 eigenvalues EBANDS = -2525.92073670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.41697859 eV energy without entropy = -412.42813597 energy(sigma->0) = -412.42069771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) :-0.3810993E+01 (-0.5721589E+00) number of electron 674.0000009 magnetization 8.5061803 augmentation part 200.8437360 magnetization 6.7477382 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.795892 electrons x Angstroem Tr[quadrupol] -14413.633970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018532 eV added-field ion interaction 63.685899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13313E+01 rms(broyden)= 0.13297E+01 rms(prec ) = 0.14181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6841 4.6319 1.8403 1.8403 1.4217 1.4217 1.1088 1.1088 1.0082 1.0082 1.0692 0.6424 0.6424 0.2259 0.4743 0.4743 0.8102 0.8102 0.0187 0.5756 0.5756 0.4967 0.4967 0.4687 0.4456 0.4456 0.1268 0.1674 0.1674 0.2963 0.2963 0.3486 0.3252 0.1926 0.2062 0.3039 0.2838 0.2838 0.2715 0.2334 0.2412 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.31965984 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402743.77956415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91821832 PAW double counting = 61176.60665562 -59554.88050318 entropy T*S EENTRO = 0.01279897 eigenvalues EBANDS = -2821.23011601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22797128 eV energy without entropy = -416.24077025 energy(sigma->0) = -416.23223760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16018 total energy-change (2. order) :-0.4145062E-01 (-0.5436185E-02) number of electron 674.0000009 magnetization 9.1875940 augmentation part 200.8396407 magnetization 7.3880049 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.813182 electrons x Angstroem Tr[quadrupol] -14414.084836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019346 eV added-field ion interaction 74.774376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13066E+01 rms(broyden)= 0.13065E+01 rms(prec ) = 0.13981E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6736 4.6744 1.8538 1.8538 1.4490 1.4490 1.1062 1.1062 0.9954 0.9954 1.0743 0.2261 0.5856 0.5856 0.5073 0.5073 0.8135 0.8135 0.0942 0.0942 0.5905 0.5905 0.4974 0.4974 0.4776 0.4384 0.4384 0.1220 0.1699 0.1699 0.2916 0.2916 0.3456 0.3267 0.1926 0.2061 0.3041 0.2838 0.2838 0.2714 0.2341 0.2406 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.40732307 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402741.76120069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89721530 PAW double counting = 61176.59831560 -59554.86830907 entropy T*S EENTRO = 0.01193860 eigenvalues EBANDS = -2834.35958402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26942190 eV energy without entropy = -416.28136049 energy(sigma->0) = -416.27340143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14929 total energy-change (2. order) :-0.1475537E+00 (-0.1043223E-02) number of electron 674.0000009 magnetization 9.1735467 augmentation part 200.8209330 magnetization 7.2769288 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.825465 electrons x Angstroem Tr[quadrupol] -14414.239146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019935 eV added-field ion interaction 80.829524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12799E+01 rms(broyden)= 0.12799E+01 rms(prec ) = 0.13715E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6667 4.7223 1.8376 1.8376 1.4742 1.4742 1.1046 1.1046 1.0305 1.0305 1.0442 0.8269 0.8269 0.6092 0.6092 0.5131 0.5131 0.2009 0.1269 0.1269 0.5849 0.5849 0.5069 0.5069 0.4757 0.4406 0.4406 0.0913 0.0913 0.3094 0.3094 0.3453 0.1665 0.3263 0.3098 0.1925 0.2057 0.2057 0.2844 0.2844 0.2713 0.2424 0.2424 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1434.46188214 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402742.34845346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80070291 PAW double counting = 61185.22940785 -59563.48507635 entropy T*S EENTRO = 0.00763354 eigenvalues EBANDS = -2839.88795156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41697563 eV energy without entropy = -416.42460917 energy(sigma->0) = -416.41952014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13434 total energy-change (2. order) :-0.8343090E-01 (-0.4871394E-03) number of electron 674.0000009 magnetization 9.1306236 augmentation part 200.8309128 magnetization 7.2389947 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.841079 electrons x Angstroem Tr[quadrupol] -14414.140468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020696 eV added-field ion interaction 84.867993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12750E+01 rms(broyden)= 0.12750E+01 rms(prec ) = 0.13688E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6620 4.7125 1.8317 1.8317 1.5040 1.5040 1.1205 1.1205 1.0161 1.0161 1.0265 0.3494 0.3494 0.5531 0.5531 0.8272 0.8272 0.5135 0.5135 0.5532 0.5532 0.1200 0.1200 0.5356 0.5356 0.0624 0.4521 0.4521 0.4714 0.3292 0.3292 0.3461 0.1598 0.1800 0.1800 0.1926 0.2053 0.3192 0.3137 0.2797 0.2707 0.2707 0.2439 0.2439 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1438.49959005 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402737.09632528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77931206 PAW double counting = 61191.11976006 -59569.36991966 entropy T*S EENTRO = 0.00787297 eigenvalues EBANDS = -2849.24557603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50040652 eV energy without entropy = -416.50827950 energy(sigma->0) = -416.50303085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12284 total energy-change (2. order) : 0.5926284E-01 (-0.4350532E-03) number of electron 674.0000009 magnetization 5.9967132 augmentation part 200.8365441 magnetization 4.1109517 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.833698 electrons x Angstroem Tr[quadrupol] -14414.226746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020334 eV added-field ion interaction 84.123230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12889E+01 rms(broyden)= 0.12889E+01 rms(prec ) = 0.13832E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6228 2.4117 2.1332 2.1332 1.0860 1.0860 0.6369 0.6369 1.2338 1.2338 0.5755 0.5755 1.0186 0.9549 0.7884 0.7198 0.7198 0.2876 0.2876 0.0032 0.5200 0.4343 0.4343 0.3821 0.3821 0.4530 0.3754 0.1535 0.1535 0.1721 0.3323 0.3323 0.3170 0.1907 0.2407 0.2407 0.2160 0.2951 0.2328 0.2723 0.2593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1437.75518802 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402739.46662681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81831929 PAW double counting = 61187.46475008 -59565.72155882 entropy T*S EENTRO = 0.00819919 eigenvalues EBANDS = -2846.10429396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44114369 eV energy without entropy = -416.44934288 energy(sigma->0) = -416.44387675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17735 total energy-change (2. order) :-0.7187871E+00 (-0.1697766E-01) number of electron 674.0000009 magnetization 6.2065538 augmentation part 200.9672716 magnetization 4.5797553 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 1.000101 electrons x Angstroem Tr[quadrupol] -14413.049188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029261 eV added-field ion interaction 100.913876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13354E+01 rms(broyden)= 0.13353E+01 rms(prec ) = 0.14644E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6205 2.4259 2.1675 2.1675 1.0864 1.0864 1.2427 1.2427 0.6262 0.6262 1.0220 1.0220 0.6182 0.6182 0.7262 0.7262 0.7290 0.3064 0.3064 0.0290 0.5586 0.4370 0.4370 0.3752 0.3752 0.4650 0.4048 0.3822 0.1252 0.1441 0.1441 0.3405 0.3179 0.1830 0.1982 0.2943 0.2716 0.2716 0.2201 0.2372 0.2415 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1454.53690667 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402690.24557343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01586830 PAW double counting = 61225.32713031 -59603.49922734 entropy T*S EENTRO = 0.01516831 eigenvalues EBANDS = -2913.11508297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15993083 eV energy without entropy = -417.17509914 energy(sigma->0) = -417.16498693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16363 total energy-change (2. order) :-0.7893740E-01 (-0.3127146E-02) number of electron 674.0000009 magnetization 6.1853774 augmentation part 200.9669702 magnetization 4.5301347 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 1.007881 electrons x Angstroem Tr[quadrupol] -14412.634177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029719 eV added-field ion interaction 101.698949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13103E+01 rms(broyden)= 0.13103E+01 rms(prec ) = 0.14360E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6172 2.4101 2.1937 2.1937 1.0829 1.0829 0.6265 0.6265 1.2373 1.2373 0.7156 0.7156 1.0300 1.0300 0.7293 0.7293 0.7293 0.3105 0.3105 0.0234 0.3649 0.3649 0.4463 0.4463 0.5381 0.4710 0.4068 0.1279 0.1536 0.1536 0.3760 0.1599 0.1764 0.1927 0.3313 0.3313 0.2814 0.2814 0.2936 0.2680 0.2646 0.2387 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1455.32152270 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402682.05383392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02091839 PAW double counting = 61226.48820945 -59604.70838662 entropy T*S EENTRO = 0.01463462 eigenvalues EBANDS = -2922.12681218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23886823 eV energy without entropy = -417.25350285 energy(sigma->0) = -417.24374644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10948 total energy-change (2. order) : 0.2126738E-01 (-0.8339482E-04) number of electron 674.0000009 magnetization 6.2935378 augmentation part 200.9660882 magnetization 4.6426783 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 1.004681 electrons x Angstroem Tr[quadrupol] -14412.684047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029530 eV added-field ion interaction 101.376012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13107E+01 rms(broyden)= 0.13107E+01 rms(prec ) = 0.14363E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6254 2.3985 2.2231 2.2231 1.3142 1.0837 1.0837 0.7449 0.7449 1.1076 1.1076 0.7418 0.7418 1.0407 0.7812 0.7362 0.7362 0.3795 0.3795 0.4118 0.4118 0.4604 0.4604 0.4937 0.4937 0.0404 0.4071 0.1406 0.1406 0.1916 0.1916 0.3757 0.2876 0.2876 0.3424 0.3285 0.1648 0.1901 0.1991 0.2938 0.2680 0.2652 0.2359 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1454.99877457 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402683.19260061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01198744 PAW double counting = 61225.51940527 -59603.73543548 entropy T*S EENTRO = 0.01466341 eigenvalues EBANDS = -2920.63927476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21760085 eV energy without entropy = -417.23226426 energy(sigma->0) = -417.22248865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12951 total energy-change (2. order) : 0.9720427E-01 (-0.2350345E-02) number of electron 674.0000009 magnetization 5.9508170 augmentation part 200.9609305 magnetization 4.2983212 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.990755 electrons x Angstroem Tr[quadrupol] -14412.795572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028717 eV added-field ion interaction 99.970820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13034E+01 rms(broyden)= 0.13034E+01 rms(prec ) = 0.14269E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6365 2.3744 2.3744 2.2796 0.8444 0.8444 1.3964 0.9663 0.9663 1.0363 1.0363 1.1470 1.1470 1.0079 0.4414 0.4414 0.7243 0.7243 0.7353 0.4201 0.4201 0.0366 0.4507 0.4507 0.5246 0.4931 0.4043 0.1561 0.1561 0.1343 0.1343 0.3617 0.3617 0.3348 0.2983 0.2983 0.2008 0.2008 0.1817 0.1918 0.2953 0.2364 0.2428 0.2680 0.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1453.59439522 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402687.25290702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96045397 PAW double counting = 61222.35861642 -59600.55839013 entropy T*S EENTRO = 0.01480281 eigenvalues EBANDS = -2915.04224717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12039658 eV energy without entropy = -417.13519939 energy(sigma->0) = -417.12533085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15928 total energy-change (2. order) :-0.1169814E+00 (-0.4097330E-02) number of electron 674.0000009 magnetization 5.0491014 augmentation part 200.9823249 magnetization 3.4049371 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 1.033335 electrons x Angstroem Tr[quadrupol] -14412.425918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031239 eV added-field ion interaction 104.267286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13164E+01 rms(broyden)= 0.13164E+01 rms(prec ) = 0.14449E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6366 2.6279 2.6279 1.6418 1.0735 1.0735 0.6651 0.6651 1.0318 1.0318 1.1882 1.0300 1.0300 0.5327 0.5327 0.7265 0.7265 0.7310 0.2365 0.2365 0.5696 0.3787 0.3787 0.4661 0.0875 0.1072 0.1818 0.1818 0.1643 0.3288 0.3288 0.3725 0.3725 0.2120 0.2204 0.3069 0.3069 0.3041 0.2787 0.2490 0.2599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1457.88834041 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402675.02568107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13587102 PAW double counting = 61224.88038070 -59603.12179740 entropy T*S EENTRO = 0.01394623 eigenvalues EBANDS = -2931.81331714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23737793 eV energy without entropy = -417.25132416 energy(sigma->0) = -417.24202667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17497 total energy-change (2. order) : 0.9341422E+00 (-0.7746656E-02) number of electron 674.0000009 magnetization 5.2797677 augmentation part 200.8979604 magnetization 3.7343422 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.899777 electrons x Angstroem Tr[quadrupol] -14413.510046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023685 eV added-field ion interaction 90.790825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12981E+01 rms(broyden)= 0.12981E+01 rms(prec ) = 0.14069E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6348 2.6668 2.6668 1.6415 1.1634 1.1634 0.8028 0.8028 0.9762 0.9762 1.1717 1.0384 1.0384 0.4595 0.4595 0.7118 0.7118 0.7267 0.2433 0.2433 0.5708 0.3782 0.3782 0.4690 0.1222 0.1222 0.1040 0.1446 0.3733 0.3733 0.3181 0.3181 0.3059 0.3059 0.2018 0.2063 0.3116 0.3116 0.2845 0.2607 0.2476 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1444.41943220 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402709.71314330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22007541 PAW double counting = 61175.58358250 -59553.78835541 entropy T*S EENTRO = 0.01282876 eigenvalues EBANDS = -2882.84253518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30323571 eV energy without entropy = -416.31606447 energy(sigma->0) = -416.30751196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17530 total energy-change (2. order) : 0.2986043E+00 (-0.1092367E-01) number of electron 674.0000009 magnetization 6.2305818 augmentation part 200.8022836 magnetization 4.8136205 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.781807 electrons x Angstroem Tr[quadrupol] -14414.872560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017882 eV added-field ion interaction 83.552430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12431E+01 rms(broyden)= 0.12430E+01 rms(prec ) = 0.13263E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6317 2.7155 2.7155 1.6169 0.8754 0.8754 1.1694 1.1694 0.9307 0.9307 1.1703 1.0463 1.0463 0.5592 0.5592 0.7065 0.7065 0.7238 0.2548 0.2548 0.5622 0.3852 0.3852 0.4753 0.0968 0.0968 0.1447 0.1447 0.1504 0.3462 0.3462 0.3786 0.3786 0.2035 0.2035 0.3042 0.3042 0.2718 0.2718 0.2973 0.2497 0.2497 0.2573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1437.18684071 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402742.75052489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97686699 PAW double counting = 61191.01311971 -59569.18944058 entropy T*S EENTRO = 0.01269154 eigenvalues EBANDS = -2842.05906420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00463140 eV energy without entropy = -416.01732293 energy(sigma->0) = -416.00886191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17454 total energy-change (2. order) : 0.3304420E+00 (-0.1092743E-01) number of electron 674.0000009 magnetization 6.2394819 augmentation part 200.5837383 magnetization 5.3713996 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.634828 electrons x Angstroem Tr[quadrupol] -14416.381083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011790 eV added-field ion interaction 73.527017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11975E+01 rms(broyden)= 0.11971E+01 rms(prec ) = 0.12390E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6270 2.8166 2.8166 1.6266 0.9006 0.9006 1.1643 1.1643 1.1870 0.9432 0.9432 1.0360 1.0360 0.5780 0.5780 0.7146 0.7146 0.7215 0.2630 0.2630 0.5624 0.3894 0.3894 0.4761 0.0751 0.0751 0.1383 0.1383 0.0943 0.1432 0.3324 0.3324 0.3795 0.3795 0.2017 0.2017 0.3150 0.3150 0.3151 0.2899 0.2899 0.2599 0.2502 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.16751946 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402785.69723411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72728356 PAW double counting = 61183.37910181 -59561.49131952 entropy T*S EENTRO = 0.01852370 eigenvalues EBANDS = -2788.58294363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67418942 eV energy without entropy = -415.69271312 energy(sigma->0) = -415.68036399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13508 total energy-change (2. order) :-0.5918073E-02 (-0.3711386E-03) number of electron 674.0000009 magnetization 6.0818259 augmentation part 200.5824663 magnetization 5.2220262 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.629531 electrons x Angstroem Tr[quadrupol] -14416.483947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011594 eV added-field ion interaction 74.791766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11953E+01 rms(broyden)= 0.11953E+01 rms(prec ) = 0.12370E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6333 2.8637 2.8637 1.6493 1.0052 1.0052 1.1144 1.1144 1.2099 0.9188 0.9188 0.5636 0.5636 1.0333 1.0333 0.7530 0.7100 0.7100 0.4040 0.4040 0.2453 0.2453 0.5343 0.0422 0.3893 0.3893 0.4751 0.1176 0.1176 0.3661 0.3661 0.3880 0.3880 0.1538 0.1673 0.3034 0.3034 0.1949 0.3008 0.2815 0.2815 0.2239 0.2587 0.2469 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.43246388 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402787.02404147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72237439 PAW double counting = 61184.13390846 -59562.24379007 entropy T*S EENTRO = 0.01856771 eigenvalues EBANDS = -2788.52446972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68010749 eV energy without entropy = -415.69867520 energy(sigma->0) = -415.68629673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13405 total energy-change (2. order) :-0.1182607E-01 (-0.1049794E-02) number of electron 674.0000009 magnetization -0.6393574 augmentation part 200.5968299 magnetization -1.4877983 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.635177 electrons x Angstroem Tr[quadrupol] -14416.538599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011803 eV added-field ion interaction 77.357692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11958E+01 rms(broyden)= 0.11958E+01 rms(prec ) = 0.12399E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6016 2.7688 1.6368 0.9737 0.9737 1.3819 1.2164 1.2164 0.5459 1.0114 1.0114 0.9172 0.9172 0.8074 0.8074 0.4049 0.4049 0.3894 0.3894 0.1451 0.1451 0.5091 0.4638 0.4638 0.0757 0.1200 0.3772 0.3772 0.4148 0.3736 0.3736 0.1603 0.3213 0.1977 0.1977 0.2856 0.2856 0.2651 0.2421 0.2421 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1430.99818168 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402784.98319468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73216050 PAW double counting = 61187.46210846 -59565.56797962 entropy T*S EENTRO = 0.01753328 eigenvalues EBANDS = -2793.15562250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69193356 eV energy without entropy = -415.70946684 energy(sigma->0) = -415.69777798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.3075398E+01 (-0.3281613E+00) number of electron 674.0000009 magnetization -1.2662040 augmentation part 200.7162715 magnetization -0.7828281 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.421579 electrons x Angstroem Tr[quadrupol] -14418.214713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005200 eV added-field ion interaction 36.249658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15031E+01 rms(broyden)= 0.15031E+01 rms(prec ) = 0.15603E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6008 2.8406 1.6512 0.6030 1.2214 1.2214 0.8551 0.8551 1.3747 1.0026 1.0026 0.5865 0.5865 0.9340 0.9340 0.7726 0.7726 0.4401 0.4401 0.1353 0.1353 0.5084 0.4582 0.4582 0.0822 0.3761 0.3761 0.1774 0.1774 0.3896 0.3896 0.3899 0.3458 0.1573 0.1941 0.1941 0.2939 0.2939 0.2662 0.2438 0.2438 0.2531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.89675079 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402828.91356819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.50439807 PAW double counting = 61171.45998469 -59549.65821951 entropy T*S EENTRO = -0.00266938 eigenvalues EBANDS = -2706.70809109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.61653531 eV energy without entropy = -412.61386593 energy(sigma->0) = -412.61564552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17862 total energy-change (2. order) : 0.1756449E+01 (-0.1483984E+00) number of electron 674.0000009 magnetization -1.3499636 augmentation part 200.7363195 magnetization -0.6779848 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.413869 electrons x Angstroem Tr[quadrupol] -14417.849394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005011 eV added-field ion interaction 29.412586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14602E+01 rms(broyden)= 0.14601E+01 rms(prec ) = 0.15136E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6012 2.8395 1.6929 0.9562 0.9562 1.2162 1.2162 1.3650 0.7795 0.7795 0.9864 0.9864 0.9424 0.9424 0.2588 0.7753 0.7753 0.3819 0.3819 0.3459 0.3459 0.1035 0.1035 0.0796 0.5082 0.4591 0.4591 0.3693 0.3693 0.4066 0.4066 0.1543 0.3557 0.3485 0.1749 0.1894 0.2925 0.2925 0.2727 0.2405 0.2405 0.2535 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.05986747 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402826.19561535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.48615487 PAW double counting = 61171.18287671 -59549.41454035 entropy T*S EENTRO = -0.00420721 eigenvalues EBANDS = -2701.77950205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.86008660 eV energy without entropy = -410.85587938 energy(sigma->0) = -410.85868419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15702 total energy-change (2. order) : 0.4494170E+00 (-0.7011831E-02) number of electron 674.0000009 magnetization -1.5222090 augmentation part 200.7305748 magnetization -0.8186118 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.388286 electrons x Angstroem Tr[quadrupol] -14417.872729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004411 eV added-field ion interaction 24.118961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14514E+01 rms(broyden)= 0.14514E+01 rms(prec ) = 0.15027E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5949 2.8240 1.6972 1.1225 1.1225 1.3417 1.0649 1.0649 0.8946 0.8946 0.9853 0.9853 0.9451 0.9451 0.7650 0.7650 0.4090 0.4090 0.1457 0.4081 0.4081 0.0189 0.0536 0.0536 0.4854 0.4854 0.4483 0.4483 0.3966 0.3966 0.3304 0.3304 0.3542 0.1528 0.1767 0.2005 0.2005 0.1956 0.3058 0.2927 0.2927 0.2513 0.2563 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.76684316 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402829.30279334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75171444 PAW double counting = 61166.86595585 -59545.10770227 entropy T*S EENTRO = -0.00432932 eigenvalues EBANDS = -2693.18523745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.41066962 eV energy without entropy = -410.40634030 energy(sigma->0) = -410.40922651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16119 total energy-change (2. order) : 0.5755105E+00 (-0.1972349E-01) number of electron 674.0000009 magnetization -1.5405325 augmentation part 200.7519594 magnetization -0.7929503 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.402539 electrons x Angstroem Tr[quadrupol] -14417.548453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004741 eV added-field ion interaction 22.602232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14657E+01 rms(broyden)= 0.14657E+01 rms(prec ) = 0.15194E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5887 2.8249 1.6881 1.1194 1.1194 1.3418 1.1650 1.1650 0.9801 0.9801 0.8019 0.8019 0.9477 0.9477 0.7631 0.7631 0.4268 0.4268 0.3912 0.3912 0.1604 0.1604 0.0455 0.4792 0.4792 0.4499 0.4499 0.4002 0.4002 0.1469 0.1469 0.1216 0.3540 0.3291 0.3291 0.1866 0.1866 0.1807 0.1967 0.3061 0.2928 0.2928 0.2529 0.2529 0.2561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.24978435 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402823.82056107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15437447 PAW double counting = 61162.11708403 -59540.37349105 entropy T*S EENTRO = -0.00405420 eigenvalues EBANDS = -2696.96317492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.83515907 eV energy without entropy = -409.83110487 energy(sigma->0) = -409.83380767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13713 total energy-change (2. order) : 0.9238990E-01 (-0.9516487E-03) number of electron 674.0000009 magnetization -1.9866777 augmentation part 200.7534173 magnetization -1.2334687 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.402025 electrons x Angstroem Tr[quadrupol] -14417.440573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004728 eV added-field ion interaction 21.373856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14813E+01 rms(broyden)= 0.14813E+01 rms(prec ) = 0.15345E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5987 2.3161 1.6182 1.0403 1.0403 1.3253 1.3253 0.7292 0.7292 1.1256 0.8107 0.8107 0.9134 0.8637 0.8637 0.4254 0.4254 0.7227 0.7227 0.0240 0.1217 0.1217 0.5058 0.5058 0.4381 0.4381 0.1178 0.1178 0.4234 0.4234 0.1565 0.1771 0.3707 0.2000 0.3463 0.2319 0.2997 0.2997 0.3001 0.2690 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.02141972 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402822.81254948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.24096392 PAW double counting = 61159.15140403 -59537.41654746 entropy T*S EENTRO = -0.00392511 eigenvalues EBANDS = -2696.72841410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.74276917 eV energy without entropy = -409.73884406 energy(sigma->0) = -409.74146080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.6534712E+00 (-0.3040006E+00) number of electron 674.0000009 magnetization -2.1710190 augmentation part 202.0508954 magnetization -1.2142206 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.932323 electrons x Angstroem Tr[quadrupol] -14413.385318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025430 eV added-field ion interaction 77.384545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23141E+01 rms(broyden)= 0.23119E+01 rms(prec ) = 0.26869E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5832 2.3014 1.5926 1.0232 1.0232 1.3392 1.3392 0.7034 0.7034 1.0984 0.8047 0.8047 0.9249 0.8699 0.8699 0.4125 0.4125 0.7077 0.7077 0.0505 0.0505 0.4624 0.4624 0.4955 0.4674 0.4674 0.1447 0.1447 0.1014 0.1014 0.4220 0.1578 0.1771 0.2001 0.3641 0.3482 0.2307 0.2997 0.2997 0.3030 0.2692 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.01140770 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402685.49277196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.54961892 PAW double counting = 61305.56688006 -59684.08899259 entropy T*S EENTRO = 0.00242071 eigenvalues EBANDS = -2891.44274007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.08929792 eV energy without entropy = -409.09171863 energy(sigma->0) = -409.09010482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17545 total energy-change (2. order) : 0.1844536E+01 (-0.1012907E-01) number of electron 674.0000009 magnetization -2.4390458 augmentation part 201.1273516 magnetization -2.1735703 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.801297 electrons x Angstroem Tr[quadrupol] -14414.990947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018784 eV added-field ion interaction 78.463088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13693E+01 rms(broyden)= 0.13676E+01 rms(prec ) = 0.14906E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5819 2.4071 1.1726 1.1726 1.5928 1.3110 1.3110 0.7022 0.7022 1.1067 0.7936 0.7936 0.8828 0.8828 0.9204 0.3834 0.3834 0.7268 0.7268 0.0330 0.1689 0.1689 0.0468 0.4266 0.4266 0.4847 0.4847 0.4871 0.1141 0.1141 0.4156 0.3837 0.1591 0.1763 0.1763 0.3409 0.2083 0.2313 0.3004 0.3004 0.2956 0.2543 0.2693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.09659584 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402721.13802992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.77615663 PAW double counting = 61308.56891280 -59687.02258059 entropy T*S EENTRO = -0.00205468 eigenvalues EBANDS = -2855.32864140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.24476201 eV energy without entropy = -407.24270733 energy(sigma->0) = -407.24407711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17618 total energy-change (2. order) :-0.2167605E+00 (-0.7699345E-02) number of electron 674.0000009 magnetization -2.4189731 augmentation part 201.0951774 magnetization -2.0796996 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.767383 electrons x Angstroem Tr[quadrupol] -14415.250162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017228 eV added-field ion interaction 79.721375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12948E+01 rms(broyden)= 0.12947E+01 rms(prec ) = 0.14116E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5885 2.4535 1.4269 1.4269 1.5902 1.2460 1.2460 0.6901 0.6901 1.1259 1.0112 0.8094 0.8094 0.9057 0.9057 0.7122 0.7122 0.3180 0.3180 0.4188 0.4188 0.0195 0.4933 0.4933 0.4882 0.0249 0.3257 0.3257 0.1046 0.1046 0.1870 0.1870 0.4165 0.3593 0.3593 0.1594 0.1760 0.2033 0.2172 0.3085 0.2961 0.2961 0.2693 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.35644000 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402724.74765046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.36710015 PAW double counting = 61310.58297571 -59688.97261621 entropy T*S EENTRO = -0.00231070 eigenvalues EBANDS = -2852.85034032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.46152252 eV energy without entropy = -407.45921182 energy(sigma->0) = -407.46075228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17711 total energy-change (2. order) :-0.9200426E+00 (-0.2428059E-01) number of electron 674.0000009 magnetization -2.9484658 augmentation part 200.8884351 magnetization -2.1680737 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.662119 electrons x Angstroem Tr[quadrupol] -14416.063586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012826 eV added-field ion interaction 70.761318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10448E+01 rms(broyden)= 0.10443E+01 rms(prec ) = 0.11302E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5869 2.5791 1.4589 1.4589 1.5938 1.2358 1.2358 0.7160 0.7160 1.1229 0.8296 0.8296 1.0112 0.8943 0.8943 0.3417 0.3417 0.6952 0.6952 0.4991 0.4991 0.0102 0.4964 0.4964 0.0197 0.4870 0.0926 0.0926 0.3630 0.3630 0.3871 0.3871 0.1362 0.1362 0.3584 0.1719 0.1719 0.1725 0.2036 0.2271 0.2874 0.2874 0.2977 0.2725 0.2577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.40078513 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402750.45457042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03385715 PAW double counting = 61309.88336300 -59688.15243573 entropy T*S EENTRO = -0.00451796 eigenvalues EBANDS = -2817.89292562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.38156513 eV energy without entropy = -408.37704717 energy(sigma->0) = -408.38005915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17580 total energy-change (2. order) :-0.9163821E+00 (-0.1477620E-01) number of electron 674.0000009 magnetization -3.0032961 augmentation part 200.8859904 magnetization -2.0915266 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.662757 electrons x Angstroem Tr[quadrupol] -14416.166663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012850 eV added-field ion interaction 72.806861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10010E+01 rms(broyden)= 0.10010E+01 rms(prec ) = 0.10927E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5539 1.9843 1.3283 1.3283 1.1993 1.1993 1.2455 0.6722 0.6722 0.9725 0.9725 0.9631 0.9631 0.3720 0.3720 0.5246 0.5246 0.0630 0.6108 0.6108 0.4149 0.4149 0.4745 0.4745 0.0239 0.2126 0.2126 0.0888 0.1054 0.3843 0.3661 0.3232 0.3232 0.1564 0.2691 0.2691 0.2577 0.2336 0.1809 0.1987 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.44630281 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402748.30653616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33961709 PAW double counting = 61307.00817114 -59685.30209453 entropy T*S EENTRO = -0.00324771 eigenvalues EBANDS = -2822.28503919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.29794725 eV energy without entropy = -409.29469954 energy(sigma->0) = -409.29686468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17766 total energy-change (2. order) :-0.1023654E+01 (-0.1536889E-01) number of electron 674.0000009 magnetization -3.4317142 augmentation part 200.8441073 magnetization -2.4119779 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.632028 electrons x Angstroem Tr[quadrupol] -14416.504624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011686 eV added-field ion interaction 71.316865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97668E+00 rms(broyden)= 0.97664E+00 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5529 2.1001 1.3442 1.3442 1.2492 1.1804 1.1804 0.6974 0.6974 0.9652 0.9652 0.9656 0.9656 0.5471 0.5471 0.3411 0.3411 0.0620 0.6313 0.5434 0.5434 0.5491 0.0095 0.4194 0.4194 0.0885 0.2119 0.2119 0.1128 0.3687 0.3384 0.3384 0.3537 0.3086 0.2679 0.2521 0.2521 0.1573 0.2139 0.2139 0.1792 0.1922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.95747135 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402752.97928288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.39045813 PAW double counting = 61301.41174642 -59679.60824852 entropy T*S EENTRO = -0.00282841 eigenvalues EBANDS = -2816.29579639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.32160099 eV energy without entropy = -410.31877258 energy(sigma->0) = -410.32065818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17703 total energy-change (2. order) :-0.2076876E+00 (-0.1311870E-01) number of electron 674.0000009 magnetization -4.3391070 augmentation part 200.7902657 magnetization -3.1456679 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.548937 electrons x Angstroem Tr[quadrupol] -14417.045438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008816 eV added-field ion interaction 61.941093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92876E+00 rms(broyden)= 0.92874E+00 rms(prec ) = 0.10074E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5551 2.2463 1.3859 1.3859 0.6943 0.6943 1.2503 1.1364 1.1364 0.9503 0.9503 0.9642 0.9642 0.6090 0.6090 0.6471 0.6330 0.6330 0.3018 0.3018 0.0607 0.5251 0.0006 0.4208 0.4208 0.2239 0.2239 0.0885 0.1128 0.3654 0.3654 0.3688 0.3376 0.3168 0.2853 0.2492 0.2492 0.2570 0.1573 0.2120 0.2120 0.1780 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.58457016 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402774.10067929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.98350159 PAW double counting = 61290.71660828 -59668.91103769 entropy T*S EENTRO = -0.00345035 eigenvalues EBANDS = -2785.60368057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52928857 eV energy without entropy = -410.52583822 energy(sigma->0) = -410.52813845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17782 total energy-change (2. order) : 0.1514312E+00 (-0.4298152E-01) number of electron 674.0000009 magnetization -5.2875869 augmentation part 200.7397050 magnetization -3.8303852 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.438027 electrons x Angstroem Tr[quadrupol] -14417.738610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005613 eV added-field ion interaction 49.426220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88834E+00 rms(broyden)= 0.88832E+00 rms(prec ) = 0.95646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5643 2.3935 1.3827 1.3827 1.2396 0.6770 0.6770 1.1176 1.1176 1.0056 1.0056 0.9856 0.9856 0.7767 0.7767 0.6450 0.6450 0.6585 0.2740 0.2740 0.0610 0.5762 0.0113 0.4142 0.4142 0.0854 0.2184 0.2184 0.1132 0.3629 0.3629 0.3607 0.3475 0.3475 0.2876 0.2876 0.3169 0.1576 0.2655 0.2565 0.1771 0.1880 0.2076 0.2076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.07289943 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402802.08930435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82452944 PAW double counting = 61270.17706921 -59648.44243048 entropy T*S EENTRO = -0.00195810 eigenvalues EBANDS = -2744.72354183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.37785736 eV energy without entropy = -410.37589926 energy(sigma->0) = -410.37720466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17738 total energy-change (2. order) : 0.8570052E+00 (-0.1166976E-01) number of electron 674.0000009 magnetization -6.2077208 augmentation part 200.6821662 magnetization -4.5048426 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.260867 electrons x Angstroem Tr[quadrupol] -14418.483636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001991 eV added-field ion interaction 21.652417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84328E+00 rms(broyden)= 0.84326E+00 rms(prec ) = 0.89801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5773 2.5831 1.4032 1.4032 1.2861 1.1264 1.1264 0.6724 0.6724 1.1326 1.1326 0.9837 0.9837 0.8248 0.8248 0.6138 0.6138 0.6931 0.2712 0.2712 0.0586 0.5856 0.0045 0.5040 0.4292 0.4292 0.4148 0.3829 0.3829 0.0850 0.2172 0.2172 0.1119 0.2634 0.2634 0.3268 0.3268 0.3184 0.2681 0.2570 0.1585 0.2085 0.2085 0.1795 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.30271833 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402845.19970369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.88916343 PAW double counting = 61245.29611073 -59623.62471110 entropy T*S EENTRO = 0.00175288 eigenvalues EBANDS = -2672.99106202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.52085212 eV energy without entropy = -409.52260500 energy(sigma->0) = -409.52143641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17828 total energy-change (2. order) : 0.1609949E+00 (-0.1852310E-01) number of electron 674.0000009 magnetization -5.4282385 augmentation part 200.5714341 magnetization -3.5870385 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.113365 electrons x Angstroem Tr[quadrupol] -14419.881641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000376 eV added-field ion interaction 7.718320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76475E+00 rms(broyden)= 0.76466E+00 rms(prec ) = 0.80444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5393 1.6478 1.3534 1.3534 1.1666 1.0551 1.0551 0.9142 0.9142 0.5117 0.5117 0.6483 0.6483 0.7631 0.7631 0.5684 0.5684 0.6044 0.6044 0.5835 0.2320 0.2320 0.4326 0.4326 0.4050 0.4050 0.0629 0.0629 0.3534 0.3237 0.3237 0.1130 0.2954 0.2580 0.2580 0.2176 0.2176 0.1588 0.1638 0.1778 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.37023659 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402886.27018568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.61570347 PAW double counting = 61221.79877346 -59600.12777224 entropy T*S EENTRO = 0.00633126 eigenvalues EBANDS = -2617.55782335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.35985718 eV energy without entropy = -409.36618843 energy(sigma->0) = -409.36196760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17917 total energy-change (2. order) :-0.2157825E+01 (-0.9898866E+00) number of electron 674.0000009 magnetization -5.0234341 augmentation part 200.2827557 magnetization -4.0820740 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.070479 electrons x Angstroem Tr[quadrupol] -14422.099094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000145 eV added-field ion interaction -4.167599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83209E+00 rms(broyden)= 0.83115E+00 rms(prec ) = 0.84008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5340 1.7037 1.3564 1.3564 1.2321 0.5187 0.5187 0.9719 0.9719 0.6476 0.6476 0.9391 0.9391 0.8719 0.8719 0.5394 0.5394 0.6009 0.6009 0.2467 0.2467 0.4373 0.4373 0.4537 0.4214 0.4214 0.0389 0.1000 0.1000 0.3470 0.3470 0.3159 0.3159 0.2644 0.2644 0.1327 0.2514 0.2002 0.2002 0.1720 0.1720 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.48454794 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402940.15615163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.22742385 PAW double counting = 61249.20529790 -59627.46336129 entropy T*S EENTRO = 0.01122369 eigenvalues EBANDS = -2553.63154232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.51768252 eV energy without entropy = -411.52890622 energy(sigma->0) = -411.52142375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17792 total energy-change (2. order) : 0.2998075E-01 (-0.6614063E-01) number of electron 674.0000009 magnetization -5.0524877 augmentation part 200.2713832 magnetization -4.1843224 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.071855 electrons x Angstroem Tr[quadrupol] -14422.349381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000151 eV added-field ion interaction -3.820183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77394E+00 rms(broyden)= 0.77384E+00 rms(prec ) = 0.78321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5256 1.8020 1.2735 1.2735 1.2326 1.0521 1.0521 0.4304 0.8439 0.8439 0.9319 0.9319 0.5839 0.5839 0.4825 0.4825 0.5365 0.5365 0.6279 0.6279 0.1902 0.1902 0.4401 0.4401 0.0188 0.4536 0.4244 0.4244 0.0988 0.0988 0.3625 0.3494 0.3080 0.3080 0.2534 0.2534 0.2502 0.1450 0.1915 0.1915 0.2117 0.1655 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.83195818 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402942.07104404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29272198 PAW double counting = 61254.52427628 -59632.79838835 entropy T*S EENTRO = 0.00888502 eigenvalues EBANDS = -2552.08099015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.48770177 eV energy without entropy = -411.49658679 energy(sigma->0) = -411.49066344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14781 total energy-change (2. order) : 0.9400654E-01 (-0.1213704E-02) number of electron 674.0000009 magnetization -5.2211573 augmentation part 200.2778814 magnetization -4.3223899 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.032119 electrons x Angstroem Tr[quadrupol] -14421.986423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -2.665902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78311E+00 rms(broyden)= 0.78310E+00 rms(prec ) = 0.79403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5345 1.8063 1.3158 1.3158 1.3192 1.0817 1.0817 0.7512 0.7512 1.0002 0.8651 0.8651 0.8653 0.5477 0.5477 0.5551 0.5551 0.1501 0.1501 0.6369 0.6369 0.3069 0.3069 0.4674 0.4674 0.0323 0.4584 0.4029 0.4029 0.1104 0.1104 0.3728 0.3127 0.3127 0.3126 0.1289 0.2512 0.2512 0.2364 0.1930 0.1930 0.2098 0.1680 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.98636056 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402938.36137127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.36790127 PAW double counting = 61255.55748943 -59633.83468552 entropy T*S EENTRO = 0.00900580 eigenvalues EBANDS = -2556.92327482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.39369523 eV energy without entropy = -411.40270103 energy(sigma->0) = -411.39669717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15226 total energy-change (2. order) : 0.2824709E+00 (-0.7453130E-02) number of electron 674.0000009 magnetization -5.8081352 augmentation part 200.2870465 magnetization -4.8474950 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.033119 electrons x Angstroem Tr[quadrupol] -14421.864509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -3.242969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79496E+00 rms(broyden)= 0.79496E+00 rms(prec ) = 0.80556E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5367 1.8234 1.3165 1.3165 1.3348 0.8830 0.8830 1.0807 1.0807 0.9861 0.3616 0.7774 0.7774 0.7815 0.6135 0.6135 0.6697 0.6697 0.3957 0.3957 0.4674 0.4674 0.5074 0.5074 0.5060 0.0041 0.4096 0.4096 0.1254 0.1254 0.1111 0.1111 0.3451 0.3128 0.3128 0.3190 0.1333 0.2160 0.2160 0.1738 0.1738 0.1898 0.1898 0.2635 0.2588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.40929109 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402935.45824059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.52524673 PAW double counting = 61252.87333280 -59631.15604926 entropy T*S EENTRO = 0.00991884 eigenvalues EBANDS = -2559.11960329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.11122435 eV energy without entropy = -411.12114319 energy(sigma->0) = -411.11453063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17486 total energy-change (2. order) : 0.1068978E+01 (-0.1327515E+00) number of electron 674.0000009 magnetization -3.7480356 augmentation part 200.4524207 magnetization -2.1379905 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.001160 electrons x Angstroem Tr[quadrupol] -14421.453738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.120529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84137E+00 rms(broyden)= 0.84092E+00 rms(prec ) = 0.86703E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5276 1.4916 1.1074 1.1074 1.2437 1.2437 0.8654 0.8654 1.0371 0.4175 0.8164 0.8164 0.7330 0.7330 0.6433 0.6433 0.5363 0.5363 0.5086 0.5086 0.5701 0.4112 0.4112 0.1271 0.1271 0.0251 0.4229 0.3619 0.0920 0.3128 0.2492 0.2492 0.2031 0.2031 0.2631 0.2631 0.2583 0.1532 0.1898 0.1787 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.53176362 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402922.36311707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.01860818 PAW double counting = 61251.61628977 -59629.90266817 entropy T*S EENTRO = 0.00597756 eigenvalues EBANDS = -2574.75397961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.04224641 eV energy without entropy = -410.04822397 energy(sigma->0) = -410.04423893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.2096152E+01 (-0.2727046E+00) number of electron 674.0000009 magnetization -3.3903085 augmentation part 199.7767638 magnetization -2.1688037 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.598487 electrons x Angstroem Tr[quadrupol] -14427.185197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010479 eV added-field ion interaction -46.104210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84236E+00 rms(broyden)= 0.83956E+00 rms(prec ) = 0.88896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5235 1.6081 1.1643 1.1643 1.3563 0.5202 0.7815 0.7815 0.8887 0.8887 0.8629 0.8629 0.8882 0.7404 0.7404 0.5418 0.5418 0.5914 0.5914 0.5583 0.4526 0.4526 0.1790 0.1790 0.3258 0.3258 0.0388 0.1545 0.1545 0.3800 0.3800 0.0887 0.3167 0.2559 0.2547 0.2547 0.2481 0.2481 0.1578 0.1889 0.1766 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.53760309 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403093.33504256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.80403592 PAW double counting = 61260.84011123 -59638.85468200 entropy T*S EENTRO = 0.01805724 eigenvalues EBANDS = -2358.95336031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.13839808 eV energy without entropy = -412.15645532 energy(sigma->0) = -412.14441716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 107) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.3981244E+00 (-0.2650651E+00) number of electron 674.0000009 magnetization -2.2785484 augmentation part 199.8072894 magnetization -1.1233610 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.425856 electrons x Angstroem Tr[quadrupol] -14425.751810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005306 eV added-field ion interaction -27.723229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71887E+00 rms(broyden)= 0.71870E+00 rms(prec ) = 0.76073E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5316 1.5915 1.5915 1.1814 1.1814 0.5490 1.0190 1.0190 0.7882 0.7882 0.8979 0.7953 0.7953 0.6948 0.6948 0.6922 0.6922 0.2660 0.2660 0.5644 0.5027 0.5027 0.4380 0.4380 0.0426 0.1308 0.1308 0.3194 0.3194 0.3944 0.3944 0.0812 0.3276 0.2530 0.2530 0.2900 0.2453 0.2453 0.2595 0.1571 0.1881 0.1724 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.92375823 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403046.15759111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17377100 PAW double counting = 61268.75018671 -59646.86739897 entropy T*S EENTRO = 0.01603335 eigenvalues EBANDS = -2424.18016101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.53652250 eV energy without entropy = -412.55255585 energy(sigma->0) = -412.54186695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 108) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17919 total energy-change (2. order) : 0.3487031E+00 (-0.5002363E+00) number of electron 674.0000009 magnetization -1.9290911 augmentation part 199.8359638 magnetization -0.9547254 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.238442 electrons x Angstroem Tr[quadrupol] -14423.711640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001663 eV added-field ion interaction -13.388287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65220E+00 rms(broyden)= 0.65216E+00 rms(prec ) = 0.69373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5328 1.6857 1.6857 1.1460 1.1460 1.0861 1.0861 0.7907 0.7907 0.5115 0.9811 0.7811 0.7811 0.7317 0.6826 0.6826 0.6075 0.6075 0.2902 0.2902 0.4779 0.4779 0.3956 0.3956 0.4525 0.4525 0.0427 0.1271 0.1271 0.0814 0.3678 0.3678 0.3179 0.2380 0.2380 0.2764 0.2764 0.2435 0.2435 0.2577 0.1571 0.1887 0.1710 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.26234178 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402992.48416511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05705078 PAW double counting = 61290.43038037 -59668.54137850 entropy T*S EENTRO = 0.01372398 eigenvalues EBANDS = -2491.73065203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.18781940 eV energy without entropy = -412.20154339 energy(sigma->0) = -412.19239406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 109) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17833 total energy-change (2. order) : 0.4064818E+00 (-0.1108322E+00) number of electron 674.0000009 magnetization -1.8105163 augmentation part 200.2341188 magnetization -1.8287251 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.097580 electrons x Angstroem Tr[quadrupol] -14421.979922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000279 eV added-field ion interaction -5.187911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90428E+00 rms(broyden)= 0.90237E+00 rms(prec ) = 0.90678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5269 1.7040 1.7040 1.0551 1.0551 1.1087 1.1087 0.9139 0.9139 0.5263 0.9096 0.9096 0.7611 0.7611 0.6725 0.6073 0.6073 0.4946 0.4946 0.3032 0.3032 0.5413 0.5413 0.3629 0.3629 0.0466 0.1268 0.1268 0.4133 0.4133 0.0930 0.0930 0.3464 0.2565 0.2565 0.2738 0.2738 0.3104 0.2465 0.2465 0.2468 0.1474 0.1614 0.2018 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.46410279 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402948.06933613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.38964494 PAW double counting = 61301.10340826 -59679.20175929 entropy T*S EENTRO = -0.00086355 eigenvalues EBANDS = -2544.27141391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.78133758 eV energy without entropy = -411.78047403 energy(sigma->0) = -411.78104973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 110) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16204 total energy-change (2. order) : 0.1573800E+00 (-0.5014270E-02) number of electron 674.0000009 magnetization -2.5351608 augmentation part 200.2295666 magnetization -2.5834657 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.115896 electrons x Angstroem Tr[quadrupol] -14422.187597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000393 eV added-field ion interaction -6.161658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92411E+00 rms(broyden)= 0.92403E+00 rms(prec ) = 0.92843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5129 1.7879 1.5630 1.5630 1.2613 0.7932 0.7932 0.4732 0.9949 0.9949 0.8402 0.6807 0.6807 0.6675 0.4802 0.4802 0.5589 0.4962 0.4962 0.2701 0.2701 0.0140 0.0167 0.2438 0.2438 0.0778 0.3979 0.3588 0.1201 0.3405 0.2955 0.2955 0.3036 0.1622 0.1622 0.1770 0.2237 0.2237 0.2588 0.2453 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.49024152 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402953.29409969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44512407 PAW double counting = 61305.08890923 -59683.17780068 entropy T*S EENTRO = -0.00102739 eigenvalues EBANDS = -2537.98018393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.62395754 eV energy without entropy = -411.62293015 energy(sigma->0) = -411.62361508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 111) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17893 total energy-change (2. order) : 0.1442544E+00 (-0.2851601E-01) number of electron 674.0000009 magnetization -2.7024343 augmentation part 200.2850419 magnetization -2.6409074 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.044830 electrons x Angstroem Tr[quadrupol] -14420.584555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction 3.453461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92382E+00 rms(broyden)= 0.92381E+00 rms(prec ) = 0.92913E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4963 1.7546 1.3541 1.3541 1.2054 0.8023 0.8023 0.9935 0.9935 0.9945 0.4155 0.6888 0.6888 0.6583 0.4942 0.4942 0.5566 0.5028 0.5028 0.1209 0.1209 0.2903 0.2903 0.0425 0.0425 0.3926 0.3441 0.3441 0.3463 0.1035 0.3124 0.3124 0.2709 0.1989 0.1989 0.1497 0.1718 0.1718 0.2126 0.2126 0.2367 0.2040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.10569447 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402913.66935915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.81635688 PAW double counting = 61278.54720771 -59656.78199945 entropy T*S EENTRO = -0.00085124 eigenvalues EBANDS = -2587.30163168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.47970314 eV energy without entropy = -411.47885190 energy(sigma->0) = -411.47941940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 112) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17785 total energy-change (2. order) :-0.8339909E+00 (-0.5076564E-01) number of electron 674.0000009 magnetization -2.2273586 augmentation part 200.2679081 magnetization -2.0927059 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.066686 electrons x Angstroem Tr[quadrupol] -14420.665615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000130 eV added-field ion interaction 5.933028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82244E+00 rms(broyden)= 0.82243E+00 rms(prec ) = 0.83049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5133 1.7664 1.4933 1.4933 1.1976 0.8264 0.8264 1.0230 1.0230 0.4094 0.9526 0.6782 0.6782 0.5480 0.5480 0.6436 0.6436 0.5422 0.5422 0.2056 0.2056 0.2524 0.2524 0.4454 0.4454 0.0267 0.0364 0.0910 0.3751 0.3751 0.3072 0.3072 0.3362 0.1422 0.1611 0.1611 0.1727 0.2080 0.2080 0.2441 0.2441 0.2746 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.58519061 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402914.72953614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39137647 PAW double counting = 61263.60494839 -59641.89066588 entropy T*S EENTRO = -0.00063471 eigenvalues EBANDS = -2589.07925213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.31369407 eV energy without entropy = -412.31305936 energy(sigma->0) = -412.31348250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 113) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17806 total energy-change (2. order) :-0.7379773E+00 (-0.4622475E-01) number of electron 674.0000009 magnetization -0.7362238 augmentation part 200.2550986 magnetization -0.6895544 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.065635 electrons x Angstroem Tr[quadrupol] -14420.877365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000126 eV added-field ion interaction 6.231192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77716E+00 rms(broyden)= 0.77714E+00 rms(prec ) = 0.78543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5281 1.6490 1.6490 1.5434 1.5434 0.8297 0.8297 1.0778 1.0778 0.4094 0.9374 0.6768 0.6768 0.7118 0.7118 0.5653 0.5653 0.5553 0.5553 0.2050 0.2050 0.4875 0.4875 0.2556 0.2556 0.0339 0.0339 0.1016 0.3716 0.3716 0.3374 0.3374 0.3407 0.1329 0.1622 0.1622 0.1717 0.2037 0.2037 0.2733 0.2733 0.2421 0.2421 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.88335812 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402917.82020864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09513974 PAW double counting = 61243.10225367 -59621.42902910 entropy T*S EENTRO = -0.00057553 eigenvalues EBANDS = -2586.68748889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.05167132 eV energy without entropy = -413.05109579 energy(sigma->0) = -413.05147948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 114) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17869 total energy-change (2. order) :-0.8801097E+00 (-0.7540146E-01) number of electron 674.0000009 magnetization -0.1557725 augmentation part 200.2260809 magnetization -0.4547595 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.005155 electrons x Angstroem Tr[quadrupol] -14421.648164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.504759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79693E+00 rms(broyden)= 0.79691E+00 rms(prec ) = 0.80550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5312 1.7097 1.7097 1.5662 1.5662 0.8215 0.8215 1.1271 0.4105 0.9798 0.9798 0.6827 0.6827 0.5524 0.5524 0.6911 0.6911 0.5749 0.5749 0.1915 0.1915 0.5374 0.5374 0.2661 0.2661 0.0268 0.4494 0.0438 0.1012 0.3947 0.3423 0.3423 0.3666 0.3387 0.1331 0.1624 0.1624 0.1701 0.2047 0.2047 0.2397 0.2397 0.2714 0.2475 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15705125 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402940.56587276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70800929 PAW double counting = 61228.18162336 -59606.48780632 entropy T*S EENTRO = 0.00073568 eigenvalues EBANDS = -2558.73040088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.93178106 eV energy without entropy = -413.93251675 energy(sigma->0) = -413.93202629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 115) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17649 total energy-change (2. order) : 0.2782534E+00 (-0.1193389E-01) number of electron 674.0000009 magnetization -2.1369431 augmentation part 200.2093489 magnetization -2.5788567 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.068907 electrons x Angstroem Tr[quadrupol] -14422.295216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000139 eV added-field ion interaction -6.747393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86719E+00 rms(broyden)= 0.86718E+00 rms(prec ) = 0.87283E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5010 1.7748 1.7748 1.1680 1.1680 1.0669 1.0669 0.9316 0.3419 0.3419 0.6570 0.6570 0.7686 0.7101 0.4191 0.4191 0.5558 0.5558 0.0855 0.0855 0.0269 0.2111 0.2111 0.4464 0.4235 0.4235 0.1509 0.1509 0.3504 0.3504 0.3546 0.3546 0.2375 0.2375 0.2937 0.2631 0.1880 0.2109 0.1999 0.1587 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.90476046 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402962.17492876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75265785 PAW double counting = 61209.30429067 -59587.60591244 entropy T*S EENTRO = 0.00257009 eigenvalues EBANDS = -2529.64184482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.65352762 eV energy without entropy = -413.65609772 energy(sigma->0) = -413.65438432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 116) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.1603838E+01 (-0.3422163E+00) number of electron 674.0000009 magnetization -1.8150975 augmentation part 200.2357962 magnetization -1.7025663 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.069534 electrons x Angstroem Tr[quadrupol] -14422.884972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction -7.016248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79143E+00 rms(broyden)= 0.79132E+00 rms(prec ) = 0.80278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5063 1.7715 1.7715 1.1964 1.1964 1.0406 1.0406 0.9214 0.3708 0.3708 0.7027 0.7027 0.7713 0.7252 0.3902 0.3902 0.5670 0.5670 0.0711 0.0711 0.5229 0.0349 0.4659 0.4211 0.4211 0.3777 0.3777 0.1643 0.1643 0.2353 0.2353 0.3316 0.3316 0.2228 0.2228 0.1561 0.1865 0.2030 0.2898 0.2702 0.2349 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.63590285 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402969.04227314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.51153346 PAW double counting = 61135.36134648 -59513.79447414 entropy T*S EENTRO = 0.00004140 eigenvalues EBANDS = -2521.52664618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.04968995 eV energy without entropy = -412.04973135 energy(sigma->0) = -412.04970375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 117) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17766 total energy-change (2. order) : 0.2740970E+00 (-0.5158995E-01) number of electron 674.0000009 magnetization -1.5731226 augmentation part 200.2422150 magnetization -1.5207447 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.063402 electrons x Angstroem Tr[quadrupol] -14422.940240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction -6.397518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82106E+00 rms(broyden)= 0.82104E+00 rms(prec ) = 0.83362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5131 1.7595 1.7595 1.2823 1.2823 0.9631 0.9631 0.8993 0.8993 0.3800 0.3800 0.7778 0.6782 0.6782 0.4677 0.4677 0.6670 0.5710 0.5710 0.0581 0.0581 0.0356 0.4356 0.4356 0.4655 0.1527 0.1527 0.2484 0.2484 0.3715 0.3715 0.3947 0.3177 0.3050 0.3050 0.1581 0.2297 0.2297 0.2748 0.1862 0.2007 0.2226 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.25465694 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402967.74311960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62658214 PAW double counting = 61122.30060985 -59500.76671490 entropy T*S EENTRO = -0.00080863 eigenvalues EBANDS = -2523.25167811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.77559300 eV energy without entropy = -411.77478436 energy(sigma->0) = -411.77532345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 118) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17685 total energy-change (2. order) : 0.6634420E+00 (-0.6156648E-01) number of electron 674.0000009 magnetization -1.3810522 augmentation part 200.2940747 magnetization -1.2848222 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.027802 electrons x Angstroem Tr[quadrupol] -14422.431455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 2.888282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78497E+00 rms(broyden)= 0.78493E+00 rms(prec ) = 0.80678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5199 1.7530 1.7530 1.3301 1.3301 0.9851 0.9851 0.5925 0.5925 0.8938 0.8938 0.8692 0.6645 0.6645 0.3277 0.3277 0.6454 0.6454 0.6369 0.0598 0.0598 0.0342 0.4668 0.4668 0.2533 0.2533 0.4694 0.4430 0.1524 0.1524 0.3527 0.3527 0.3452 0.3124 0.3124 0.1600 0.2264 0.2264 0.1819 0.2095 0.2095 0.2779 0.2390 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.54055235 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402947.54431460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.03055809 PAW double counting = 61116.37125615 -59494.84041919 entropy T*S EENTRO = -0.00129036 eigenvalues EBANDS = -2552.47337278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.11215101 eV energy without entropy = -411.11086065 energy(sigma->0) = -411.11172089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 119) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17727 total energy-change (2. order) : 0.1022740E+01 (-0.8185240E-01) number of electron 674.0000009 magnetization -1.1498043 augmentation part 200.5713352 magnetization -0.3854462 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.075470 electrons x Angstroem Tr[quadrupol] -14422.390961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000167 eV added-field ion interaction 8.065533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74522E+00 rms(broyden)= 0.74404E+00 rms(prec ) = 0.82187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5304 1.8054 1.8054 1.7409 1.1400 1.1400 0.6729 0.6729 0.9154 0.9154 0.9214 0.9214 0.6305 0.6305 0.6707 0.6707 0.6308 0.6308 0.0654 0.0654 0.3189 0.3189 0.0153 0.0703 0.3475 0.3475 0.2200 0.2200 0.4228 0.4228 0.3960 0.3732 0.3732 0.3449 0.3138 0.1489 0.2407 0.2407 0.1717 0.1822 0.2730 0.2105 0.2357 0.2357 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.71765865 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402939.43777434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82136774 PAW double counting = 61111.53606724 -59490.00834944 entropy T*S EENTRO = -0.00351791 eigenvalues EBANDS = -2565.51974233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.08941108 eV energy without entropy = -410.08589317 energy(sigma->0) = -410.08823844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 120) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16201 total energy-change (2. order) :-0.8642275E-01 (-0.5812159E-02) number of electron 674.0000009 magnetization -1.7248460 augmentation part 200.5087847 magnetization -1.1351339 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.049704 electrons x Angstroem Tr[quadrupol] -14422.661181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction 5.460181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71868E+00 rms(broyden)= 0.71868E+00 rms(prec ) = 0.78624E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5255 1.8034 1.8034 1.2927 1.2927 0.9344 0.9344 1.0652 0.2710 0.6691 0.6691 0.8350 0.8350 0.7586 0.5196 0.5196 0.6051 0.0049 0.4991 0.4651 0.4651 0.0402 0.0582 0.1745 0.1745 0.4091 0.2850 0.2850 0.3456 0.3456 0.3347 0.3347 0.2934 0.2934 0.1584 0.1715 0.1715 0.1902 0.2319 0.2319 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.11240102 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402946.77330008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76388651 PAW double counting = 61105.95771337 -59484.42938728 entropy T*S EENTRO = -0.00512377 eigenvalues EBANDS = -2555.60690290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.17583382 eV energy without entropy = -410.17071006 energy(sigma->0) = -410.17412590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 121) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17784 total energy-change (2. order) :-0.1054913E+00 (-0.1026613E+00) number of electron 674.0000009 magnetization -1.9728775 augmentation part 200.6196767 magnetization -1.0973034 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.129073 electrons x Angstroem Tr[quadrupol] -14421.707787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000487 eV added-field ion interaction 14.179248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77833E+00 rms(broyden)= 0.77817E+00 rms(prec ) = 0.85681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5211 1.7653 1.7653 1.3644 1.3644 1.0906 0.8909 0.8909 0.3092 0.7109 0.7109 0.8375 0.8375 0.7227 0.6117 0.5053 0.5053 0.4993 0.4671 0.4671 0.0073 0.3655 0.3655 0.0342 0.0581 0.1649 0.1649 0.4033 0.2712 0.2712 0.3352 0.3352 0.3095 0.3095 0.1544 0.1692 0.1692 0.1842 0.2679 0.2282 0.2313 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.83105290 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402920.12392770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.74725826 PAW double counting = 61125.97758182 -59504.46064137 entropy T*S EENTRO = -0.00460138 eigenvalues EBANDS = -2591.05292692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.28132508 eV energy without entropy = -410.27672370 energy(sigma->0) = -410.27979129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 122) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16921 total energy-change (2. order) : 0.1534433E+00 (-0.5820523E-02) number of electron 674.0000009 magnetization -2.3982411 augmentation part 200.6001511 magnetization -1.4638940 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.106860 electrons x Angstroem Tr[quadrupol] -14421.901460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000334 eV added-field ion interaction 11.739063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75674E+00 rms(broyden)= 0.75674E+00 rms(prec ) = 0.83366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5250 1.8594 1.8594 1.3920 1.3920 1.1598 0.8184 0.8184 0.8740 0.8740 0.7909 0.7909 0.2987 0.6218 0.6218 0.4418 0.4418 0.4897 0.4897 0.5118 0.4650 0.4650 0.0094 0.0340 0.0573 0.1916 0.1916 0.2442 0.2442 0.3966 0.3378 0.3378 0.3344 0.2955 0.2955 0.1591 0.1591 0.1772 0.1817 0.2131 0.2526 0.2306 0.2306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.39102125 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402926.77989670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78181707 PAW double counting = 61130.99381591 -59509.48051512 entropy T*S EENTRO = -0.00445131 eigenvalues EBANDS = -2581.83455216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.12788174 eV energy without entropy = -410.12343043 energy(sigma->0) = -410.12639797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 123) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16780 total energy-change (2. order) : 0.2585500E+00 (-0.1424693E-01) number of electron 674.0000009 magnetization -3.2148791 augmentation part 200.6033762 magnetization -2.1630040 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.098088 electrons x Angstroem Tr[quadrupol] -14421.970816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000281 eV added-field ion interaction 10.775424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76272E+00 rms(broyden)= 0.76272E+00 rms(prec ) = 0.84259E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5441 2.0861 2.0861 1.3825 1.3825 1.2572 0.9332 0.9332 0.3654 0.8807 0.8807 0.7784 0.7784 0.5001 0.5001 0.6333 0.5304 0.5304 0.4858 0.4858 0.5088 0.5088 0.4152 0.3828 0.3828 0.0105 0.2570 0.2570 0.0431 0.0976 0.0976 0.3383 0.3383 0.2727 0.2727 0.1703 0.1703 0.1498 0.1594 0.1818 0.2537 0.2537 0.2316 0.2316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.42743534 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402929.33315555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.92857683 PAW double counting = 61140.25879910 -59518.74292637 entropy T*S EENTRO = -0.00429980 eigenvalues EBANDS = -2578.20864056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.86933169 eV energy without entropy = -409.86503189 energy(sigma->0) = -409.86789843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 124) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17639 total energy-change (2. order) : 0.4272614E+00 (-0.4238495E-01) number of electron 674.0000009 magnetization -3.7884437 augmentation part 200.5546448 magnetization -2.5583418 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.018005 electrons x Angstroem Tr[quadrupol] -14422.552715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 1.977901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75164E+00 rms(broyden)= 0.75161E+00 rms(prec ) = 0.82285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5592 2.3210 2.3210 1.4199 1.4199 1.2858 0.9744 0.9744 0.3169 0.9237 0.9237 0.7545 0.7545 0.5295 0.5295 0.7029 0.6023 0.6023 0.4812 0.4812 0.0031 0.4436 0.4436 0.4443 0.4443 0.0456 0.1356 0.1356 0.4116 0.2655 0.2655 0.3468 0.3468 0.1119 0.2818 0.2818 0.1575 0.1575 0.1597 0.2865 0.1817 0.2077 0.2357 0.2357 0.2574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.63018454 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402950.97509250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.09393453 PAW double counting = 61155.54149323 -59534.02617287 entropy T*S EENTRO = -0.00284830 eigenvalues EBANDS = -2547.50844824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.44207031 eV energy without entropy = -409.43922201 energy(sigma->0) = -409.44112088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 125) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17149 total energy-change (2. order) : 0.6059427E+00 (-0.1440884E-01) number of electron 674.0000009 magnetization -0.1492397 augmentation part 200.4603502 magnetization 1.0271605 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.031633 electrons x Angstroem Tr[quadrupol] -14422.897975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -3.475031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75549E+00 rms(broyden)= 0.75538E+00 rms(prec ) = 0.81029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5682 2.2379 2.2379 1.5095 1.5095 1.1005 1.1005 0.9158 0.7725 0.7725 0.2083 0.5981 0.5981 0.1205 0.6994 0.6994 0.5921 0.5921 0.5810 0.5810 0.0355 0.0355 0.5091 0.0803 0.4104 0.4104 0.2482 0.2482 0.3676 0.3309 0.3309 0.1578 0.1676 0.1676 0.2662 0.2662 0.3006 0.2151 0.2369 0.2583 0.2583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.17723207 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402964.28370124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44397166 PAW double counting = 61159.87717821 -59538.35289116 entropy T*S EENTRO = -0.00423573 eigenvalues EBANDS = -2528.49856076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.83612762 eV energy without entropy = -408.83189189 energy(sigma->0) = -408.83471571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 126) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.3034345E+01 (-0.5937428E+00) number of electron 674.0000009 magnetization 0.4479042 augmentation part 200.5905517 magnetization 0.6496835 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.297062 electrons x Angstroem Tr[quadrupol] -14420.660058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002582 eV added-field ion interaction 31.747342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77562E+00 rms(broyden)= 0.77551E+00 rms(prec ) = 0.86663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5677 2.2140 2.2140 1.5362 1.5362 1.1153 1.1153 0.9097 0.2482 0.5979 0.5979 0.7396 0.7396 0.6842 0.6842 0.1109 0.6473 0.6473 0.6227 0.5946 0.5306 0.0347 0.0347 0.4152 0.4152 0.0856 0.3375 0.3375 0.3975 0.3627 0.2335 0.2335 0.1583 0.1704 0.1704 0.2137 0.3018 0.2359 0.2712 0.2712 0.2546 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.39705257 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402885.87610611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.94946182 PAW double counting = 61084.43432997 -59462.97947807 entropy T*S EENTRO = -0.00353835 eigenvalues EBANDS = -2643.59707331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.87047216 eV energy without entropy = -411.86693381 energy(sigma->0) = -411.86929271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 127) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17890 total energy-change (2. order) :-0.8661298E+00 (-0.8268495E-01) number of electron 674.0000009 magnetization -0.0944324 augmentation part 200.3412264 magnetization -0.5386454 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.244882 electrons x Angstroem Tr[quadrupol] -14420.873623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001754 eV added-field ion interaction 24.709507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78606E+00 rms(broyden)= 0.78526E+00 rms(prec ) = 0.81932E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5727 2.1900 2.1900 1.6002 1.6002 1.1567 1.1567 0.2842 0.8657 0.8657 0.8350 0.5887 0.5887 0.7185 0.7185 0.6508 0.6508 0.6181 0.6181 0.1024 0.5565 0.0321 0.0321 0.4200 0.4200 0.0842 0.4169 0.3377 0.3377 0.3667 0.2268 0.2268 0.1584 0.1700 0.1700 0.3100 0.2238 0.2238 0.2885 0.2644 0.2644 0.2527 0.2696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.36004496 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402898.93922417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37375880 PAW double counting = 61090.85450012 -59469.41207474 entropy T*S EENTRO = 0.00296829 eigenvalues EBANDS = -2623.78145452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.73660195 eV energy without entropy = -412.73957024 energy(sigma->0) = -412.73759138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 128) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17665 total energy-change (2. order) : 0.4299122E+00 (-0.3659086E-01) number of electron 674.0000009 magnetization -0.3824910 augmentation part 200.5765884 magnetization -0.1835503 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.278390 electrons x Angstroem Tr[quadrupol] -14420.649367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002267 eV added-field ion interaction 28.090617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72194E+00 rms(broyden)= 0.72136E+00 rms(prec ) = 0.81039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5836 2.2061 2.2061 1.7624 1.7624 1.2288 1.1193 1.1193 0.9845 0.2101 0.7486 0.7486 0.5782 0.5782 0.6592 0.6592 0.7002 0.7002 0.1036 0.6155 0.6155 0.0391 0.0391 0.0662 0.4090 0.4090 0.4252 0.4252 0.2562 0.2562 0.3244 0.3244 0.1456 0.1664 0.1664 0.1668 0.3227 0.3042 0.2882 0.2777 0.2275 0.2530 0.2530 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.74064252 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402888.70489009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67246553 PAW double counting = 61100.93742110 -59479.47906701 entropy T*S EENTRO = -0.00090501 eigenvalues EBANDS = -2637.27723606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.30668970 eV energy without entropy = -412.30578469 energy(sigma->0) = -412.30638803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 129) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17655 total energy-change (2. order) : 0.1495114E+00 (-0.8453127E-01) number of electron 674.0000009 magnetization -0.4386390 augmentation part 200.6094850 magnetization -0.1320408 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.276553 electrons x Angstroem Tr[quadrupol] -14420.335706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002238 eV added-field ion interaction 27.080061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70847E+00 rms(broyden)= 0.70834E+00 rms(prec ) = 0.79695E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5920 2.5549 2.5549 1.7433 1.4050 1.4050 1.1515 1.1515 0.9881 0.7497 0.7497 0.1865 0.5447 0.5447 0.7025 0.7025 0.6668 0.6668 0.6395 0.6395 0.0952 0.0397 0.0397 0.4411 0.4411 0.2799 0.2799 0.4306 0.4306 0.0637 0.3424 0.3424 0.1863 0.1863 0.1608 0.1745 0.1745 0.3048 0.2758 0.2758 0.2640 0.2640 0.2429 0.2852 0.2792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.73011583 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402884.22568625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83516730 PAW double counting = 61119.13918189 -59497.62668757 entropy T*S EENTRO = -0.00107365 eigenvalues EBANDS = -2640.81307521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.15717835 eV energy without entropy = -412.15610470 energy(sigma->0) = -412.15682047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 130) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17096 total energy-change (2. order) : 0.1393619E+00 (-0.3228197E-01) number of electron 674.0000009 magnetization -0.8175915 augmentation part 200.6212371 magnetization -0.5174656 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.301005 electrons x Angstroem Tr[quadrupol] -14419.989311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002651 eV added-field ion interaction 29.474424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71386E+00 rms(broyden)= 0.71385E+00 rms(prec ) = 0.80039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5727 2.3693 2.3693 1.8398 1.3062 1.3062 1.3074 0.8517 0.8517 0.5863 0.5863 0.6502 0.6502 0.7073 0.1225 0.1225 0.5800 0.5800 0.0432 0.0432 0.3758 0.3758 0.4923 0.3997 0.3997 0.2563 0.2563 0.1415 0.1415 0.1406 0.3520 0.3520 0.1594 0.3358 0.2107 0.3108 0.2918 0.2918 0.2471 0.2471 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.12406572 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402875.68191098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.04928191 PAW double counting = 61123.12677182 -59501.59689724 entropy T*S EENTRO = -0.00148584 eigenvalues EBANDS = -2651.84252116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.01781645 eV energy without entropy = -412.01633062 energy(sigma->0) = -412.01732118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 131) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17858 total energy-change (2. order) : 0.2882075E+00 (-0.1003115E+00) number of electron 674.0000009 magnetization -0.4974886 augmentation part 200.6761664 magnetization -0.1519299 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.359377 electrons x Angstroem Tr[quadrupol] -14418.915797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003778 eV added-field ion interaction 33.045725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72852E+00 rms(broyden)= 0.72848E+00 rms(prec ) = 0.81445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5770 2.3909 2.3909 1.8670 1.3235 1.3235 1.3135 0.6074 0.6074 0.7524 0.7524 0.8381 0.8037 0.7187 0.6463 0.1400 0.1400 0.4763 0.4763 0.0390 0.0390 0.5314 0.4909 0.3076 0.3076 0.3855 0.3855 0.1095 0.2367 0.2367 0.3518 0.1602 0.1915 0.1915 0.2144 0.3123 0.2924 0.2924 0.2792 0.2373 0.2450 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.69423918 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402851.00760428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.33789252 PAW double counting = 61147.73204951 -59526.14824550 entropy T*S EENTRO = -0.00201418 eigenvalues EBANDS = -2680.14080555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.72960899 eV energy without entropy = -411.72759481 energy(sigma->0) = -411.72893759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 132) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17660 total energy-change (2. order) :-0.8374515E+00 (-0.2642301E-01) number of electron 674.0000009 magnetization -0.7434171 augmentation part 200.6656313 magnetization -0.4912904 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.406617 electrons x Angstroem Tr[quadrupol] -14418.546130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004837 eV added-field ion interaction 36.176338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72495E+00 rms(broyden)= 0.72495E+00 rms(prec ) = 0.81311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5765 2.2698 2.2698 1.9240 1.4418 1.3271 1.3271 0.8849 0.8849 0.8764 0.6216 0.6216 0.7833 0.1687 0.1687 0.6716 0.6716 0.5110 0.5110 0.0389 0.0389 0.3314 0.3314 0.5224 0.4797 0.0958 0.2284 0.2284 0.3693 0.3693 0.1718 0.1718 0.1615 0.3232 0.3232 0.2959 0.2959 0.2870 0.2297 0.2297 0.2624 0.2459 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.82379316 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402840.61880175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.84889249 PAW double counting = 61136.54924806 -59514.99058813 entropy T*S EENTRO = -0.00117380 eigenvalues EBANDS = -2693.98330984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.56706049 eV energy without entropy = -412.56588669 energy(sigma->0) = -412.56666922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 133) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16233 total energy-change (2. order) : 0.1249771E+00 (-0.1219567E-02) number of electron 674.0000009 magnetization -1.3032448 augmentation part 200.6522035 magnetization -0.9968491 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.401304 electrons x Angstroem Tr[quadrupol] -14418.479286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004711 eV added-field ion interaction 33.309012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73484E+00 rms(broyden)= 0.73483E+00 rms(prec ) = 0.81881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5803 2.2315 2.2315 1.6507 1.5109 1.4473 1.4473 0.9638 0.9638 0.7270 0.7270 0.9008 0.5508 0.5508 0.7435 0.6912 0.6912 0.1501 0.1501 0.0369 0.0369 0.5263 0.4312 0.4312 0.0902 0.2584 0.2584 0.3842 0.3788 0.3788 0.2628 0.2628 0.1564 0.1652 0.3276 0.2072 0.2072 0.2883 0.2883 0.2809 0.2387 0.2387 0.2406 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.95659259 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402843.28186335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.88219000 PAW double counting = 61133.00125182 -59511.45746930 entropy T*S EENTRO = -0.00168863 eigenvalues EBANDS = -2688.34597577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.44208334 eV energy without entropy = -412.44039471 energy(sigma->0) = -412.44152046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 134) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17017 total energy-change (2. order) : 0.6374195E+00 (-0.1143167E-01) number of electron 674.0000009 magnetization -1.7408239 augmentation part 200.6563428 magnetization -1.3026506 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.390365 electrons x Angstroem Tr[quadrupol] -14418.445200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004458 eV added-field ion interaction 31.236303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75742E+00 rms(broyden)= 0.75741E+00 rms(prec ) = 0.83571E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5943 2.5277 2.5277 1.5206 1.5206 1.5023 1.5023 0.9739 0.9467 0.9467 0.7406 0.7406 0.5677 0.5677 0.7397 0.7397 0.1479 0.1479 0.7209 0.5593 0.0262 0.0262 0.4640 0.4640 0.2778 0.2778 0.4449 0.1029 0.3571 0.3571 0.3695 0.2304 0.2304 0.1583 0.1643 0.1764 0.3250 0.3250 0.2199 0.2199 0.2700 0.2700 0.2508 0.2508 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.88413760 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402845.39725108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.25235242 PAW double counting = 61133.39127575 -59511.85401468 entropy T*S EENTRO = -0.00266258 eigenvalues EBANDS = -2683.88338059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.80466384 eV energy without entropy = -411.80200126 energy(sigma->0) = -411.80377632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 135) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16421 total energy-change (2. order) : 0.2332710E+00 (-0.1561733E-02) number of electron 674.0000009 magnetization -1.9013972 augmentation part 200.6200489 magnetization -1.3822904 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.349358 electrons x Angstroem Tr[quadrupol] -14418.657280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003571 eV added-field ion interaction 24.827940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79530E+00 rms(broyden)= 0.79528E+00 rms(prec ) = 0.85934E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5774 2.4198 1.9004 1.9004 1.2048 1.2048 1.0509 0.8586 0.8586 0.6541 0.6541 0.8188 0.8188 0.1853 0.1853 0.6855 0.6855 0.7123 0.0034 0.3746 0.3746 0.4385 0.4385 0.0879 0.4508 0.1952 0.1952 0.1602 0.1628 0.3433 0.3433 0.3463 0.3422 0.2900 0.2900 0.2166 0.2228 0.2560 0.2560 0.2582 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.47666190 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402855.92229758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31877518 PAW double counting = 61129.27255954 -59507.74871413 entropy T*S EENTRO = -0.00238983 eigenvalues EBANDS = -2666.77086721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.57139282 eV energy without entropy = -411.56900299 energy(sigma->0) = -411.57059621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 136) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17740 total energy-change (2. order) :-0.7118195E+00 (-0.3299868E-01) number of electron 674.0000009 magnetization -1.9986901 augmentation part 200.5404725 magnetization -1.6392248 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.397653 electrons x Angstroem Tr[quadrupol] -14418.244590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004626 eV added-field ion interaction 27.073706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92262E+00 rms(broyden)= 0.92251E+00 rms(prec ) = 0.96743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5732 2.4562 1.9595 1.9595 1.1987 1.1987 1.0400 0.8462 0.8462 0.8421 0.8421 0.1840 0.1840 0.6072 0.6072 0.6910 0.6910 0.7169 0.0239 0.3180 0.3180 0.0615 0.4552 0.4552 0.4617 0.2312 0.2312 0.3492 0.3492 0.1630 0.1563 0.3581 0.3450 0.3290 0.2734 0.2734 0.2122 0.2225 0.2702 0.2702 0.2522 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.72137271 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402846.13133709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92804517 PAW double counting = 61096.63032690 -59475.15242913 entropy T*S EENTRO = -0.00603820 eigenvalues EBANDS = -2679.07803200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.28321232 eV energy without entropy = -412.27717413 energy(sigma->0) = -412.28119959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 137) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16033 total energy-change (2. order) :-0.1041886E+00 (-0.9407066E-03) number of electron 674.0000009 magnetization -2.4205104 augmentation part 200.5799577 magnetization -1.9347081 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.408233 electrons x Angstroem Tr[quadrupol] -14418.140312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004876 eV added-field ion interaction 26.576008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90107E+00 rms(broyden)= 0.90107E+00 rms(prec ) = 0.95763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5960 2.4886 2.1318 2.1318 1.2406 1.2406 1.1430 0.8513 0.8513 0.9202 0.9202 0.5191 0.5191 0.7162 0.6775 0.6775 0.5853 0.5853 0.5711 0.5711 0.1486 0.1486 0.0496 0.0496 0.4604 0.3709 0.3709 0.3663 0.3041 0.3041 0.3451 0.3354 0.1581 0.1656 0.1943 0.1943 0.2230 0.2230 0.2777 0.2476 0.2476 0.2523 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.22342503 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402845.10509049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90103699 PAW double counting = 61097.77229595 -59476.29820124 entropy T*S EENTRO = -0.00446957 eigenvalues EBANDS = -2679.68127686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.38740087 eV energy without entropy = -412.38293131 energy(sigma->0) = -412.38591102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 138) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16489 total energy-change (2. order) :-0.1808793E-01 (-0.3175934E-02) number of electron 674.0000009 magnetization -2.8245238 augmentation part 200.5798325 magnetization -2.2235173 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.403759 electrons x Angstroem Tr[quadrupol] -14418.250718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004769 eV added-field ion interaction 26.284711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93889E+00 rms(broyden)= 0.93889E+00 rms(prec ) = 0.99256E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6002 2.4648 2.0904 2.0904 1.4542 1.4542 0.8521 0.8521 0.9873 0.9338 0.9338 0.6008 0.6008 0.7189 0.7189 0.7132 0.6390 0.6390 0.1948 0.1948 0.5389 0.4168 0.4168 0.0302 0.4198 0.4198 0.0739 0.3501 0.3501 0.1800 0.1800 0.1582 0.1624 0.3614 0.2383 0.2383 0.3338 0.2070 0.2890 0.2890 0.2452 0.2452 0.2719 0.2576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.93223454 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402847.78813532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.91418527 PAW double counting = 61091.23990519 -59469.76237317 entropy T*S EENTRO = -0.00449318 eigenvalues EBANDS = -2676.74169144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.40548881 eV energy without entropy = -412.40099563 energy(sigma->0) = -412.40399108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 139) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17377 total energy-change (2. order) :-0.1779027E+00 (-0.9552495E-02) number of electron 674.0000009 magnetization -2.8848836 augmentation part 200.5593072 magnetization -2.2256192 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.390173 electrons x Angstroem Tr[quadrupol] -14418.249003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004454 eV added-field ion interaction 25.400304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10117E+01 rms(broyden)= 0.10117E+01 rms(prec ) = 0.10512E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6064 2.5439 2.0838 2.0838 1.5013 1.5013 0.8683 0.8683 1.0282 0.9356 0.6799 0.6799 0.8432 0.8432 0.7257 0.7257 0.7627 0.5940 0.5940 0.4082 0.4082 0.1173 0.1173 0.0288 0.1603 0.1603 0.4474 0.4474 0.1589 0.1638 0.3393 0.3393 0.3604 0.2825 0.2825 0.1867 0.2028 0.3375 0.3254 0.2364 0.2467 0.2467 0.2706 0.2706 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.04814281 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402848.51344913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78219359 PAW double counting = 61079.88176954 -59458.39482756 entropy T*S EENTRO = -0.00535229 eigenvalues EBANDS = -2675.18674778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.58339151 eV energy without entropy = -412.57803922 energy(sigma->0) = -412.58160741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 140) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16314 total energy-change (2. order) :-0.3886611E+00 (-0.8127817E-02) number of electron 674.0000009 magnetization -3.6696268 augmentation part 200.5578734 magnetization -2.9922661 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.397205 electrons x Angstroem Tr[quadrupol] -14418.133664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004616 eV added-field ion interaction 24.672956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10306E+01 rms(broyden)= 0.10306E+01 rms(prec ) = 0.10689E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5989 2.5469 2.5469 1.3392 1.3392 1.1164 1.1164 1.1520 0.9212 0.9212 0.8840 0.5867 0.5867 0.7434 0.7434 0.4384 0.4384 0.6152 0.6152 0.0514 0.0514 0.0964 0.3881 0.3881 0.3893 0.3893 0.2905 0.2905 0.2144 0.2144 0.1527 0.1695 0.1695 0.3101 0.3101 0.2129 0.2129 0.2732 0.2504 0.2504 0.2310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.32063321 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402847.00187828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53257133 PAW double counting = 61076.77579856 -59455.28485334 entropy T*S EENTRO = -0.00523425 eigenvalues EBANDS = -2676.11396918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.97205264 eV energy without entropy = -412.96681839 energy(sigma->0) = -412.97030789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 141) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17778 total energy-change (2. order) : 0.1058511E+01 (-0.4432252E-01) number of electron 674.0000009 magnetization -3.1457996 augmentation part 200.3349873 magnetization -2.8587146 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.285002 electrons x Angstroem Tr[quadrupol] -14419.181638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002376 eV added-field ion interaction 16.002625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13536E+01 rms(broyden)= 0.13532E+01 rms(prec ) = 0.13632E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5921 2.5538 2.5538 1.5388 1.1944 1.1944 1.1523 1.1523 0.9396 0.9396 0.4974 0.4974 0.7303 0.7303 0.7043 0.7043 0.7266 0.4618 0.4618 0.1005 0.1005 0.1631 0.1631 0.1006 0.1006 0.3529 0.3529 0.3910 0.3910 0.3995 0.2481 0.2481 0.1648 0.1694 0.1882 0.3132 0.3132 0.2973 0.2200 0.2309 0.2733 0.2590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.65254124 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402877.53266940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.02378271 PAW double counting = 61076.84648803 -59455.36601514 entropy T*S EENTRO = -0.00160393 eigenvalues EBANDS = -2636.34094474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.91354192 eV energy without entropy = -411.91193799 energy(sigma->0) = -411.91300727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 142) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16492 total energy-change (2. order) :-0.2077372E+00 (-0.2028476E-02) number of electron 674.0000009 magnetization -3.2536225 augmentation part 200.3237653 magnetization -3.1265148 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.272931 electrons x Angstroem Tr[quadrupol] -14419.234208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002179 eV added-field ion interaction 14.510491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13462E+01 rms(broyden)= 0.13461E+01 rms(prec ) = 0.13540E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5883 2.6555 2.6555 1.5408 1.1760 1.1760 1.1432 1.1432 0.9255 0.9255 0.4777 0.4777 0.7875 0.7875 0.7239 0.7239 0.0878 0.7160 0.0127 0.0127 0.4744 0.4744 0.1844 0.1844 0.3796 0.3796 0.3984 0.3891 0.3891 0.1590 0.1590 0.1693 0.1873 0.2412 0.2412 0.2165 0.2165 0.3113 0.3113 0.3036 0.2674 0.2674 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.16060451 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402878.63270643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.87207779 PAW double counting = 61074.98166163 -59453.52240202 entropy T*S EENTRO = -0.00207775 eigenvalues EBANDS = -2633.78331618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.12127914 eV energy without entropy = -412.11920139 energy(sigma->0) = -412.12058655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 143) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11952 total energy-change (2. order) : 0.5036499E-01 (-0.1004504E-03) number of electron 674.0000009 magnetization -3.2770374 augmentation part 200.3253146 magnetization -3.1220117 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.272271 electrons x Angstroem Tr[quadrupol] -14419.199626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002169 eV added-field ion interaction 13.663045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13591E+01 rms(broyden)= 0.13591E+01 rms(prec ) = 0.13669E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6003 2.6947 2.6947 1.6271 1.0518 1.0518 0.7931 0.7931 1.0514 1.0514 1.0366 1.0366 0.9185 0.7933 0.6807 0.6807 0.7202 0.4888 0.4888 0.0227 0.0227 0.3753 0.3753 0.2059 0.2059 0.3984 0.3984 0.3921 0.1268 0.1268 0.2514 0.2514 0.1557 0.1689 0.1854 0.2130 0.3273 0.3110 0.3110 0.2861 0.2861 0.2443 0.2443 0.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.31316889 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402878.21523852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.89871829 PAW double counting = 61073.51963607 -59452.05648309 entropy T*S EENTRO = -0.00195843 eigenvalues EBANDS = -2633.33363666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.07091415 eV energy without entropy = -412.06895571 energy(sigma->0) = -412.07026134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 144) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9665 total energy-change (2. order) : 0.2383231E-01 (-0.3338402E-04) number of electron 674.0000009 magnetization -2.9144002 augmentation part 200.3255098 magnetization -2.7542059 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.272471 electrons x Angstroem Tr[quadrupol] -14419.205122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002172 eV added-field ion interaction 13.673083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13637E+01 rms(broyden)= 0.13637E+01 rms(prec ) = 0.13716E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6214 2.8285 2.8285 1.7185 1.2053 1.2053 1.0865 1.0865 1.0630 1.0630 0.9070 0.9070 0.9088 0.8214 0.7153 0.5822 0.5822 0.6069 0.6069 0.2993 0.2993 0.0531 0.0531 0.3700 0.3700 0.3947 0.3947 0.4079 0.1067 0.2163 0.2163 0.1538 0.1538 0.1664 0.1843 0.3009 0.3009 0.3205 0.3167 0.2176 0.2431 0.2431 0.2840 0.2811 0.2693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.32320388 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402878.34029365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90943154 PAW double counting = 61072.61350801 -59451.14935149 entropy T*S EENTRO = -0.00194306 eigenvalues EBANDS = -2633.20651637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.04708183 eV energy without entropy = -412.04513877 energy(sigma->0) = -412.04643415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 145) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16761 total energy-change (2. order) :-0.4444080E+00 (-0.4719255E-02) number of electron 674.0000009 magnetization -0.6460219 augmentation part 200.3340374 magnetization -0.5450850 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.298492 electrons x Angstroem Tr[quadrupol] -14418.944292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002607 eV added-field ion interaction 16.760059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12874E+01 rms(broyden)= 0.12874E+01 rms(prec ) = 0.12958E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6143 2.3909 2.3909 1.5525 1.2011 1.2011 1.1440 1.1440 1.0182 1.0182 0.8600 0.8600 0.7177 0.6829 0.6829 0.6258 0.6258 0.4904 0.4904 0.2455 0.2455 0.0613 0.0613 0.4315 0.1429 0.1429 0.3810 0.3810 0.3244 0.3244 0.1627 0.1695 0.1979 0.3288 0.3237 0.2227 0.2947 0.2605 0.2605 0.2564 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.40974458 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402871.15218601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66446409 PAW double counting = 61086.61330754 -59465.15816156 entropy T*S EENTRO = -0.00171371 eigenvalues EBANDS = -2643.67182408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49148984 eV energy without entropy = -412.48977614 energy(sigma->0) = -412.49091861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 146) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.3205773E+01 (-0.6994881E+00) number of electron 674.0000009 magnetization 0.4807489 augmentation part 200.4978082 magnetization 0.3170424 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.454289 electrons x Angstroem Tr[quadrupol] -14418.059353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006038 eV added-field ion interaction 39.062249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83131E+00 rms(broyden)= 0.83112E+00 rms(prec ) = 0.85927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6101 2.4052 2.4052 1.5526 1.1486 1.1486 1.0172 1.0172 1.1322 1.1322 0.9776 0.8176 0.8176 0.7343 0.5675 0.5675 0.5422 0.5422 0.5545 0.4387 0.4387 0.2495 0.2495 0.0622 0.0622 0.4303 0.3666 0.3226 0.3226 0.1502 0.1502 0.1620 0.1653 0.3270 0.1986 0.2233 0.3013 0.2944 0.2544 0.2544 0.2560 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.70850335 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402826.22582821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30960707 PAW double counting = 61116.00991862 -59494.59517904 entropy T*S EENTRO = -0.00275508 eigenvalues EBANDS = -2712.70640934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69726332 eV energy without entropy = -415.69450823 energy(sigma->0) = -415.69634496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 147) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17790 total energy-change (2. order) :-0.2275393E+00 (-0.3013097E-01) number of electron 674.0000009 magnetization 0.7477646 augmentation part 200.3934291 magnetization 0.1886335 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.470310 electrons x Angstroem Tr[quadrupol] -14418.173838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006471 eV added-field ion interaction 44.649541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86973E+00 rms(broyden)= 0.86955E+00 rms(prec ) = 0.88282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6115 2.6191 2.6191 1.0440 1.0440 1.2151 1.2151 1.0891 1.0891 1.0952 1.0952 0.8457 0.8457 0.6422 0.6422 0.7030 0.5434 0.5434 0.5718 0.4966 0.4966 0.2304 0.2304 0.0597 0.0597 0.3880 0.3880 0.1190 0.2894 0.2894 0.1622 0.1666 0.1666 0.2004 0.2097 0.3205 0.3205 0.2850 0.2850 0.2959 0.2402 0.2615 0.2615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.29536292 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402821.91005399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18296067 PAW double counting = 61147.78638710 -59526.35593683 entropy T*S EENTRO = 0.00425696 eigenvalues EBANDS = -2722.73265877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92480262 eV energy without entropy = -415.92905958 energy(sigma->0) = -415.92622160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 148) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16647 total energy-change (2. order) :-0.9013540E-01 (-0.1512103E-02) number of electron 674.0000009 magnetization 0.6186029 augmentation part 200.3960740 magnetization 0.0158907 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.485885 electrons x Angstroem Tr[quadrupol] -14418.320195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006907 eV added-field ion interaction 50.477287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83501E+00 rms(broyden)= 0.83500E+00 rms(prec ) = 0.84906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6254 2.6485 2.6485 1.5937 1.5937 1.0766 1.0766 1.1058 1.1058 0.9050 0.9050 0.8502 0.8502 0.6959 0.6959 0.7036 0.5556 0.5556 0.5707 0.4786 0.4786 0.3079 0.3079 0.0486 0.0703 0.1382 0.1382 0.4079 0.4079 0.3751 0.3751 0.1595 0.1664 0.3262 0.3262 0.1975 0.1975 0.3088 0.2197 0.2928 0.2738 0.2615 0.2401 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.12267294 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402819.47465773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12541378 PAW double counting = 61156.27348417 -59534.83124784 entropy T*S EENTRO = 0.00489452 eigenvalues EBANDS = -2731.04037717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01493801 eV energy without entropy = -416.01983253 energy(sigma->0) = -416.01656952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 149) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17286 total energy-change (2. order) :-0.4485248E-01 (-0.2386100E-02) number of electron 674.0000009 magnetization 0.6405446 augmentation part 200.3773551 magnetization 0.0698890 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.460007 electrons x Angstroem Tr[quadrupol] -14418.518901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006191 eV added-field ion interaction 50.533863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83396E+00 rms(broyden)= 0.83395E+00 rms(prec ) = 0.84515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6422 2.6515 2.6515 2.0197 1.5538 1.1475 1.1475 1.1181 1.1181 0.8809 0.8809 0.8739 0.8739 0.7537 0.7537 0.7380 0.5928 0.5928 0.5361 0.5361 0.6227 0.0400 0.3018 0.3018 0.4900 0.0798 0.1488 0.1488 0.4108 0.4108 0.3847 0.1614 0.1670 0.1883 0.2078 0.2168 0.3170 0.3170 0.3185 0.3004 0.2900 0.2388 0.2702 0.2508 0.2533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.17996488 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402825.42094629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04938160 PAW double counting = 61166.78829854 -59545.32436495 entropy T*S EENTRO = 0.00292590 eigenvalues EBANDS = -2725.13992950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05979050 eV energy without entropy = -416.06271640 energy(sigma->0) = -416.06076580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 150) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17741 total energy-change (2. order) :-0.4145631E-01 (-0.5883912E-02) number of electron 674.0000009 magnetization 4.5657091 augmentation part 200.3519519 magnetization 3.9875002 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.374246 electrons x Angstroem Tr[quadrupol] -14418.785206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004098 eV added-field ion interaction 39.996068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76460E+00 rms(broyden)= 0.76458E+00 rms(prec ) = 0.77506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6282 2.0936 1.9255 1.9255 1.3106 1.3106 1.2237 1.2237 0.8558 0.8558 0.9372 0.8765 0.8765 0.7341 0.7341 0.5781 0.5781 0.5925 0.5925 0.5436 0.3935 0.3935 0.1123 0.1123 0.1222 0.3626 0.3626 0.2566 0.2566 0.1678 0.1605 0.1904 0.1946 0.3247 0.3247 0.3025 0.2988 0.2604 0.2760 0.2691 0.2189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.64426288 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402840.21514113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00537270 PAW double counting = 61201.32574524 -59579.84903433 entropy T*S EENTRO = 0.00155579 eigenvalues EBANDS = -2699.81888728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10124681 eV energy without entropy = -416.10280260 energy(sigma->0) = -416.10176541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 151) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.4013864E+00 (-0.2457536E+00) number of electron 674.0000009 magnetization 4.1703374 augmentation part 200.4854694 magnetization 2.6999755 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.419283 electrons x Angstroem Tr[quadrupol] -14416.918490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005143 eV added-field ion interaction 36.052293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50604E+00 rms(broyden)= 0.50530E+00 rms(prec ) = 0.54203E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6223 2.1577 1.9411 1.9411 1.4079 1.3369 1.1180 1.1180 1.0392 0.8971 0.8971 0.9255 0.5892 0.5892 0.7972 0.7216 0.7216 0.5815 0.5815 0.5162 0.3979 0.3979 0.1098 0.1098 0.4226 0.1406 0.1406 0.1693 0.1693 0.2102 0.2102 0.1956 0.3376 0.3376 0.3316 0.3316 0.2391 0.3000 0.2682 0.2682 0.2752 0.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.69944208 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402805.29312596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81247172 PAW double counting = 61440.43453741 -59818.98870308 entropy T*S EENTRO = 0.00795890 eigenvalues EBANDS = -2731.17732078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69986039 eV energy without entropy = -415.70781929 energy(sigma->0) = -415.70251336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 152) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17784 total energy-change (2. order) : 0.1227902E+00 (-0.3402741E-02) number of electron 674.0000009 magnetization 3.9961395 augmentation part 200.4380389 magnetization 2.7356682 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.375912 electrons x Angstroem Tr[quadrupol] -14417.193699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004134 eV added-field ion interaction 27.836614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46668E+00 rms(broyden)= 0.46666E+00 rms(prec ) = 0.49447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6245 2.1424 1.9203 1.9203 1.5554 1.1216 1.1216 1.1668 1.1668 0.6734 0.6734 0.9241 0.8527 0.8527 0.7756 0.7756 0.6842 0.6842 0.5286 0.5286 0.4579 0.4579 0.1139 0.1139 0.4384 0.1189 0.2355 0.2355 0.1649 0.1657 0.1832 0.1942 0.3731 0.2954 0.2954 0.3384 0.3248 0.3248 0.2281 0.3009 0.2731 0.2627 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.48477263 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402818.33269805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84148912 PAW double counting = 61464.50287152 -59843.02595399 entropy T*S EENTRO = 0.00756497 eigenvalues EBANDS = -2709.85999567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57707016 eV energy without entropy = -415.58463513 energy(sigma->0) = -415.57959182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 153) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17702 total energy-change (2. order) :-0.1667281E+00 (-0.6166932E-02) number of electron 674.0000009 magnetization 4.1215191 augmentation part 200.4763202 magnetization 2.8011928 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.421846 electrons x Angstroem Tr[quadrupol] -14416.841006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005206 eV added-field ion interaction 28.720859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46627E+00 rms(broyden)= 0.46625E+00 rms(prec ) = 0.49898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6342 2.1203 1.9312 1.9312 1.5544 1.1968 1.1968 1.2001 1.2001 0.8231 0.8231 0.9626 0.8688 0.8688 0.8011 0.7580 0.7580 0.5667 0.5667 0.5531 0.4933 0.4933 0.4805 0.1114 0.1114 0.3252 0.3252 0.1186 0.3631 0.1626 0.1694 0.1794 0.1951 0.2544 0.2544 0.2170 0.3259 0.3259 0.3136 0.3028 0.2591 0.2591 0.2738 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.36794539 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402807.33324487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70459588 PAW double counting = 61481.19597348 -59859.68883667 entropy T*S EENTRO = 0.00423061 eigenvalues EBANDS = -2721.79934142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74379829 eV energy without entropy = -415.74802890 energy(sigma->0) = -415.74520849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 154) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17640 total energy-change (2. order) :-0.8233788E-01 (-0.3469780E-02) number of electron 674.0000009 magnetization 4.4886681 augmentation part 200.5314230 magnetization 2.9604020 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.481822 electrons x Angstroem Tr[quadrupol] -14417.174193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006792 eV added-field ion interaction 44.304833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52385E+00 rms(broyden)= 0.52374E+00 rms(prec ) = 0.56588E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6423 2.1059 1.8381 1.8381 1.6329 1.3583 1.3583 1.3275 1.2141 0.9591 0.9591 1.0203 0.7966 0.7966 0.8214 0.8214 0.7849 0.6001 0.6001 0.5254 0.4810 0.4810 0.4771 0.3428 0.3428 0.1162 0.1162 0.1115 0.1603 0.1669 0.1812 0.1976 0.2681 0.2681 0.3522 0.2199 0.3258 0.3258 0.3164 0.2474 0.2987 0.2828 0.2828 0.2698 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.95033421 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402801.15483631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64138402 PAW double counting = 61498.53761364 -59876.99976825 entropy T*S EENTRO = 0.00433345 eigenvalues EBANDS = -2743.61007625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82613617 eV energy without entropy = -415.83046962 energy(sigma->0) = -415.82758065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 155) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17739 total energy-change (2. order) : 0.2661861E-01 (-0.5888191E-02) number of electron 674.0000009 magnetization 4.8776634 augmentation part 200.5965290 magnetization 3.1224491 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.462668 electrons x Angstroem Tr[quadrupol] -14416.781089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006263 eV added-field ion interaction 35.641466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61647E+00 rms(broyden)= 0.61625E+00 rms(prec ) = 0.66292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6420 2.1785 1.7393 1.7393 1.7621 1.5610 1.5610 0.8694 0.8694 0.9791 0.9563 0.9563 0.7643 0.7643 0.8107 0.7319 0.5505 0.5505 0.5197 0.5197 0.4133 0.4133 0.1118 0.1118 0.1163 0.3306 0.3306 0.1564 0.1694 0.1830 0.1945 0.2149 0.2149 0.3186 0.3186 0.3052 0.3052 0.2882 0.2882 0.2556 0.2556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.28749645 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402802.92238726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61031367 PAW double counting = 61529.41024496 -59907.83027449 entropy T*S EENTRO = 0.00644484 eigenvalues EBANDS = -2733.16623503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.79951756 eV energy without entropy = -415.80596240 energy(sigma->0) = -415.80166584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 156) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17680 total energy-change (2. order) : 0.2190907E+00 (-0.6913655E-02) number of electron 674.0000009 magnetization 4.8020255 augmentation part 200.6194533 magnetization 2.9713324 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.444061 electrons x Angstroem Tr[quadrupol] -14417.288969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005769 eV added-field ion interaction 40.832597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67572E+00 rms(broyden)= 0.67562E+00 rms(prec ) = 0.72272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6474 2.1939 1.8656 1.8656 1.7283 1.5374 1.5374 1.0273 0.8372 0.8372 0.9294 0.9294 0.8670 0.8670 0.7317 0.7086 0.6148 0.6148 0.5219 0.5219 0.4392 0.4392 0.1115 0.1115 0.3924 0.3924 0.1235 0.1581 0.1697 0.1816 0.3348 0.3348 0.2012 0.2358 0.2358 0.3129 0.2490 0.2490 0.2847 0.2847 0.2986 0.2666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.47912022 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402810.46653746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68279418 PAW double counting = 61553.77992354 -59932.17162108 entropy T*S EENTRO = 0.00729845 eigenvalues EBANDS = -2730.69628404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58042688 eV energy without entropy = -415.58772533 energy(sigma->0) = -415.58285970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 157) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17652 total energy-change (2. order) : 0.1720933E+00 (-0.3425261E-02) number of electron 674.0000009 magnetization 4.0502450 augmentation part 200.5854675 magnetization 2.3068268 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.383546 electrons x Angstroem Tr[quadrupol] -14417.842780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004304 eV added-field ion interaction 37.556853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71866E+00 rms(broyden)= 0.71865E+00 rms(prec ) = 0.75677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6632 2.2097 2.2097 2.2064 1.4809 1.4809 1.3845 1.3845 1.0476 0.9620 0.9620 0.9173 0.7327 0.7327 0.7502 0.7502 0.7346 0.6244 0.4320 0.4320 0.5142 0.5142 0.4368 0.4368 0.1099 0.1099 0.1013 0.3788 0.3375 0.3375 0.1665 0.1674 0.1806 0.1910 0.2089 0.2714 0.2714 0.3142 0.2926 0.2926 0.2493 0.2678 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.20484218 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402826.33724711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71442820 PAW double counting = 61547.91441342 -59926.31817380 entropy T*S EENTRO = 0.00598036 eigenvalues EBANDS = -2711.39745610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40833354 eV energy without entropy = -415.41431390 energy(sigma->0) = -415.41032699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 158) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17862 total energy-change (2. order) : 0.1295406E+00 (-0.9143921E-02) number of electron 674.0000009 magnetization 3.6453884 augmentation part 200.3386658 magnetization 2.8064876 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.196546 electrons x Angstroem Tr[quadrupol] -14419.735815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001130 eV added-field ion interaction 18.659339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82776E+00 rms(broyden)= 0.82705E+00 rms(prec ) = 0.83416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6592 2.1261 2.0510 2.0510 1.4610 1.4610 1.5150 1.5150 1.2516 1.0558 1.0558 0.9502 0.7014 0.7014 0.8422 0.6842 0.6494 0.6494 0.4622 0.4622 0.4814 0.4814 0.5276 0.0935 0.0935 0.0970 0.4218 0.4218 0.1638 0.1638 0.3437 0.3437 0.1761 0.1876 0.2074 0.3247 0.3247 0.2418 0.2418 0.2553 0.2666 0.2666 0.2865 0.2865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.31050135 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402882.11163115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58661155 PAW double counting = 61520.75086219 -59899.15902840 entropy T*S EENTRO = 0.00494795 eigenvalues EBANDS = -2636.46593579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.27879297 eV energy without entropy = -415.28374093 energy(sigma->0) = -415.28044229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 159) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17263 total energy-change (2. order) :-0.1891588E+00 (-0.1804719E-02) number of electron 674.0000009 magnetization 3.2402229 augmentation part 200.3300087 magnetization 2.5056946 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.189636 electrons x Angstroem Tr[quadrupol] -14419.965956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001052 eV added-field ion interaction 18.003368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75537E+00 rms(broyden)= 0.75531E+00 rms(prec ) = 0.76159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6642 2.2847 1.9861 1.9861 1.6600 1.6600 1.4294 1.4294 1.3549 1.0083 1.0083 0.9439 0.8399 0.8399 0.7357 0.7357 0.6497 0.6497 0.5797 0.5087 0.5087 0.4714 0.4714 0.4592 0.0811 0.1041 0.1041 0.4057 0.3438 0.3438 0.2281 0.2281 0.1650 0.1650 0.1789 0.1907 0.2054 0.3203 0.3203 0.2989 0.2826 0.2684 0.2684 0.2657 0.2580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.65460841 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402886.40242150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44174302 PAW double counting = 61517.93831345 -59896.34446297 entropy T*S EENTRO = 0.00342749 eigenvalues EBANDS = -2631.56403897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46795175 eV energy without entropy = -415.47137923 energy(sigma->0) = -415.46909424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 160) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17126 total energy-change (2. order) :-0.2087314E+00 (-0.2068254E-02) number of electron 674.0000009 magnetization 3.4104115 augmentation part 200.3244085 magnetization 2.7705400 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.194821 electrons x Angstroem Tr[quadrupol] -14419.998455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001110 eV added-field ion interaction 17.914346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67526E+00 rms(broyden)= 0.67524E+00 rms(prec ) = 0.68167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6635 2.4087 1.6928 1.6928 1.8251 1.7426 1.3281 1.3281 1.1354 1.1354 1.0627 0.8333 0.8333 0.5485 0.5485 0.6904 0.6036 0.6036 0.5939 0.4735 0.4735 0.0741 0.1086 0.1086 0.4493 0.3350 0.3350 0.3493 0.3304 0.3304 0.1639 0.1795 0.1795 0.1966 0.2069 0.3018 0.2522 0.2641 0.2641 0.2727 0.2826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.56552796 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402886.21737610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28865690 PAW double counting = 61518.90008744 -59897.29537168 entropy T*S EENTRO = 0.00184342 eigenvalues EBANDS = -2631.72493037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67668311 eV energy without entropy = -415.67852652 energy(sigma->0) = -415.67729758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 161) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17714 total energy-change (2. order) :-0.1484667E+00 (-0.2919735E-02) number of electron 674.0000009 magnetization 3.0858296 augmentation part 200.3229603 magnetization 2.4087483 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.200499 electrons x Angstroem Tr[quadrupol] -14420.228950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001176 eV added-field ion interaction 19.632905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60781E+00 rms(broyden)= 0.60780E+00 rms(prec ) = 0.61459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6616 2.4032 1.6664 1.6664 1.8337 1.7555 1.3178 1.3178 1.1659 1.1659 1.0473 0.8452 0.8452 0.5917 0.5917 0.7091 0.6026 0.6026 0.6341 0.0697 0.4990 0.4990 0.1251 0.1251 0.4385 0.3477 0.3477 0.3818 0.1651 0.1819 0.1819 0.1829 0.2088 0.2326 0.3356 0.3356 0.3114 0.3114 0.2591 0.2840 0.2689 0.2716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.28402180 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402889.87016191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17169745 PAW double counting = 61496.57538159 -59874.98882284 entropy T*S EENTRO = 0.00251678 eigenvalues EBANDS = -2629.80466197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82514978 eV energy without entropy = -415.82766655 energy(sigma->0) = -415.82598870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 162) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17672 total energy-change (2. order) :-0.1180030E+00 (-0.1260222E-02) number of electron 674.0000009 magnetization 2.6613437 augmentation part 200.3063683 magnetization 2.0854101 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.174644 electrons x Angstroem Tr[quadrupol] -14420.348316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000892 eV added-field ion interaction 15.537936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56663E+00 rms(broyden)= 0.56663E+00 rms(prec ) = 0.57320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6646 2.3941 1.7220 1.7220 1.8205 1.7474 1.3360 1.3360 1.1724 1.1724 1.0345 0.7261 0.7261 0.8161 0.8161 0.7854 0.6556 0.6033 0.6033 0.4834 0.4834 0.4774 0.0698 0.4385 0.3556 0.3556 0.1256 0.1256 0.1649 0.1747 0.1828 0.1828 0.2062 0.3504 0.2244 0.3365 0.3079 0.3079 0.2949 0.2593 0.2705 0.2705 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.18933662 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402895.73451233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04499108 PAW double counting = 61502.37849007 -59880.75712256 entropy T*S EENTRO = 0.00167559 eigenvalues EBANDS = -2619.87089052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94315273 eV energy without entropy = -415.94482832 energy(sigma->0) = -415.94371126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 163) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17558 total energy-change (2. order) :-0.1628668E+00 (-0.1430337E-02) number of electron 674.0000009 magnetization 1.9736714 augmentation part 200.2969696 magnetization 1.5029940 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.159117 electrons x Angstroem Tr[quadrupol] -14420.525334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000741 eV added-field ion interaction 13.681783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49369E+00 rms(broyden)= 0.49369E+00 rms(prec ) = 0.50025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6712 2.3249 1.8663 1.8663 1.8097 1.7563 1.2694 1.2694 1.1697 1.1697 1.0803 0.9133 0.9133 0.9402 0.7445 0.7445 0.6902 0.5746 0.5746 0.5290 0.5290 0.5127 0.0695 0.4422 0.3987 0.3640 0.3640 0.1219 0.1219 0.3153 0.3153 0.1644 0.1827 0.1827 0.1729 0.3257 0.2096 0.2173 0.2976 0.2922 0.2506 0.2774 0.2662 0.2630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.33333498 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402901.00982796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89623892 PAW double counting = 61504.97753348 -59883.34071862 entropy T*S EENTRO = 0.00060751 eigenvalues EBANDS = -2612.76806713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10601950 eV energy without entropy = -416.10662702 energy(sigma->0) = -416.10622201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 164) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17773 total energy-change (2. order) :-0.2598505E+00 (-0.4002973E-02) number of electron 674.0000009 magnetization 1.6406217 augmentation part 200.2884256 magnetization 1.3003304 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.128191 electrons x Angstroem Tr[quadrupol] -14421.036372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000481 eV added-field ion interaction 12.169978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35635E+00 rms(broyden)= 0.35634E+00 rms(prec ) = 0.36363E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6781 2.1793 2.1793 1.7778 1.7778 1.7565 1.6656 1.2580 1.2580 1.1703 1.1703 1.0169 0.8477 0.8477 0.6929 0.6929 0.6889 0.6889 0.5727 0.5033 0.5033 0.5041 0.0691 0.3945 0.3945 0.4343 0.1324 0.1324 0.3633 0.3633 0.3928 0.1629 0.1713 0.1841 0.1841 0.2000 0.2418 0.2418 0.2651 0.2673 0.2673 0.2794 0.2994 0.3205 0.3217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.82179005 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402912.83256299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68433054 PAW double counting = 61483.81522099 -59862.20756963 entropy T*S EENTRO = -0.00061121 eigenvalues EBANDS = -2599.45134709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36587003 eV energy without entropy = -416.36525882 energy(sigma->0) = -416.36566629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 165) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17237 total energy-change (2. order) :-0.9055416E-01 (-0.1579491E-02) number of electron 674.0000009 magnetization 1.6836219 augmentation part 200.2881924 magnetization 1.4090842 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.104365 electrons x Angstroem Tr[quadrupol] -14421.454262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000319 eV added-field ion interaction 11.153627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27476E+00 rms(broyden)= 0.27476E+00 rms(prec ) = 0.28336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6927 2.3391 2.3391 1.6623 1.6623 1.8462 1.4694 1.2527 1.2527 0.9974 0.9974 0.9267 0.9267 0.8043 0.7265 0.5896 0.5896 0.5538 0.5538 0.0838 0.4980 0.4461 0.4461 0.4194 0.4194 0.1143 0.3425 0.3425 0.1618 0.1678 0.1807 0.1807 0.1976 0.3327 0.3072 0.2430 0.2430 0.2743 0.2743 0.2674 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.80560055 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402921.63633018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60108069 PAW double counting = 61466.91981659 -59845.33786182 entropy T*S EENTRO = -0.00082476 eigenvalues EBANDS = -2589.61278458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45642419 eV energy without entropy = -416.45559943 energy(sigma->0) = -416.45614927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 166) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17683 total energy-change (2. order) : 0.4361314E-01 (-0.3206986E-02) number of electron 674.0000009 magnetization 1.3996239 augmentation part 200.2842205 magnetization 1.1354533 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.020775 electrons x Angstroem Tr[quadrupol] -14422.110607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 2.220229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24159E+00 rms(broyden)= 0.24158E+00 rms(prec ) = 0.24935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6921 2.3295 2.3295 1.7480 1.7480 1.8540 1.4578 1.2068 1.2068 1.0349 1.0349 0.9054 0.9054 0.8639 0.6387 0.6387 0.7141 0.5528 0.5528 0.4993 0.4993 0.5009 0.0846 0.1004 0.4395 0.4395 0.1649 0.1680 0.1787 0.1787 0.3447 0.3447 0.1972 0.3257 0.3196 0.2430 0.2430 0.2753 0.2753 0.2841 0.2729 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.87250919 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402943.00408422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60578786 PAW double counting = 61437.69088362 -59816.14913689 entropy T*S EENTRO = -0.00080686 eigenvalues EBANDS = -2559.23284307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41281105 eV energy without entropy = -416.41200419 energy(sigma->0) = -416.41254210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 167) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16836 total energy-change (2. order) : 0.8578842E-02 (-0.8174589E-03) number of electron 674.0000009 magnetization 1.2246883 augmentation part 200.2792870 magnetization 1.0132593 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.008748 electrons x Angstroem Tr[quadrupol] -14422.389483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.934921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19046E+00 rms(broyden)= 0.19045E+00 rms(prec ) = 0.19909E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6989 2.3779 2.3779 1.7949 1.7949 1.8728 1.4746 1.3108 1.3108 1.1174 0.9894 0.9894 0.8360 0.8360 0.7244 0.7062 0.6243 0.6243 0.5471 0.5471 0.5507 0.0819 0.1057 0.4954 0.4412 0.4412 0.1664 0.1664 0.1770 0.1770 0.3440 0.3440 0.1962 0.3353 0.3353 0.2983 0.2777 0.2777 0.2359 0.2455 0.2576 0.2637 0.2818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.71736957 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402951.14142644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60962092 PAW double counting = 61426.65864712 -59805.10714245 entropy T*S EENTRO = -0.00088679 eigenvalues EBANDS = -2547.94529345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40423221 eV energy without entropy = -416.40334542 energy(sigma->0) = -416.40393661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 168) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15720 total energy-change (2. order) : 0.3814512E-02 (-0.4436412E-03) number of electron 674.0000009 magnetization 0.9961653 augmentation part 200.2727983 magnetization 0.8168003 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.043323 electrons x Angstroem Tr[quadrupol] -14422.705790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction -4.629922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16794E+00 rms(broyden)= 0.16794E+00 rms(prec ) = 0.17729E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7071 2.5052 2.5052 1.7796 1.7796 1.8890 1.5368 1.5368 1.1933 1.1933 0.9907 0.9907 0.8475 0.8475 0.8255 0.7001 0.6158 0.6158 0.5708 0.5708 0.5216 0.4845 0.4845 0.4675 0.4675 0.0831 0.1333 0.3546 0.3546 0.1481 0.1740 0.1740 0.1678 0.1870 0.3263 0.3014 0.2799 0.2799 0.2838 0.2653 0.2653 0.2340 0.2340 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.02231565 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402960.83439871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60232300 PAW double counting = 61415.87621850 -59794.31811430 entropy T*S EENTRO = -0.00086911 eigenvalues EBANDS = -2534.55277204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40041770 eV energy without entropy = -416.39954859 energy(sigma->0) = -416.40012799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 169) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16242 total energy-change (2. order) : 0.3385287E-01 (-0.6586648E-03) number of electron 674.0000009 magnetization 0.8454155 augmentation part 200.2655289 magnetization 0.7092857 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.098390 electrons x Angstroem Tr[quadrupol] -14423.111375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000283 eV added-field ion interaction -10.221432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13280E+00 rms(broyden)= 0.13279E+00 rms(prec ) = 0.14236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7169 2.6776 2.6776 1.7615 1.7615 1.8519 1.8519 1.5090 1.0508 1.0508 1.0757 1.0757 0.9242 0.9242 0.9100 0.5952 0.5952 0.6719 0.6565 0.6565 0.5383 0.5383 0.5061 0.4576 0.4576 0.0858 0.3594 0.3594 0.1527 0.1527 0.1688 0.1688 0.1686 0.1818 0.2102 0.3262 0.3150 0.2241 0.2837 0.2837 0.2404 0.2642 0.2642 0.2755 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.43057758 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402974.11597272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61408072 PAW double counting = 61403.21441956 -59781.64836013 entropy T*S EENTRO = -0.00091391 eigenvalues EBANDS = -2515.66527523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36656483 eV energy without entropy = -416.36565092 energy(sigma->0) = -416.36626019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 170) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16049 total energy-change (2. order) : 0.3578842E-02 (-0.4337082E-03) number of electron 674.0000009 magnetization 0.7358046 augmentation part 200.2582492 magnetization 0.6273669 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.152312 electrons x Angstroem Tr[quadrupol] -14423.500086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000679 eV added-field ion interaction -15.368824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11472E+00 rms(broyden)= 0.11472E+00 rms(prec ) = 0.12356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7063 2.8257 2.0207 1.9205 1.6941 1.6941 1.2479 1.2479 1.3234 1.2325 1.2325 0.8770 0.8770 0.7269 0.7269 0.6989 0.5814 0.5814 0.5765 0.4976 0.4976 0.0901 0.4340 0.3736 0.3736 0.3801 0.1915 0.1915 0.1664 0.1757 0.1819 0.1988 0.1988 0.3169 0.2505 0.2505 0.2701 0.2701 0.2881 0.2881 0.2810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.28278945 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402986.88661360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59240575 PAW double counting = 61394.37316181 -59772.79839732 entropy T*S EENTRO = -0.00087385 eigenvalues EBANDS = -2497.73033755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36298598 eV energy without entropy = -416.36211213 energy(sigma->0) = -416.36269470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 171) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15497 total energy-change (2. order) : 0.1390250E-01 (-0.3182682E-03) number of electron 674.0000009 magnetization 0.6021595 augmentation part 200.2493609 magnetization 0.5237162 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.194379 electrons x Angstroem Tr[quadrupol] -14423.838646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001105 eV added-field ion interaction -19.033638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12344E+00 rms(broyden)= 0.12344E+00 rms(prec ) = 0.12965E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7354 4.0703 2.0206 1.6971 1.6971 1.8275 1.5731 1.2083 1.2083 1.2164 1.2164 0.8698 0.8698 0.7128 0.7128 0.7249 0.7249 0.6217 0.6217 0.4916 0.4916 0.0813 0.4498 0.4498 0.3778 0.3778 0.1270 0.3083 0.3083 0.1652 0.1734 0.2000 0.2000 0.2003 0.2222 0.3098 0.2503 0.2503 0.2664 0.2864 0.2864 0.2831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.61754901 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -402997.68855327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57067100 PAW double counting = 61396.19153722 -59774.60770492 entropy T*S EENTRO = -0.00103406 eigenvalues EBANDS = -2483.23642778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34908348 eV energy without entropy = -416.34804942 energy(sigma->0) = -416.34873880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 172) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16029 total energy-change (2. order) : 0.5322678E-02 (-0.4473996E-03) number of electron 674.0000009 magnetization 0.5357854 augmentation part 200.2399003 magnetization 0.4809826 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.252322 electrons x Angstroem Tr[quadrupol] -14424.265259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001863 eV added-field ion interaction -24.707375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11690E+00 rms(broyden)= 0.11689E+00 rms(prec ) = 0.12182E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7664 5.3266 2.0363 1.8095 1.8095 1.6389 1.6389 1.1923 1.1923 1.2192 1.2192 1.0005 1.0005 0.7737 0.7071 0.7071 0.6988 0.5979 0.5979 0.5311 0.5311 0.0748 0.4751 0.4384 0.4384 0.1296 0.3577 0.3577 0.1628 0.1729 0.1975 0.1975 0.2035 0.2052 0.3106 0.3106 0.3135 0.2491 0.2491 0.2692 0.2750 0.2865 0.2865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.94305445 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403011.91988483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54939769 PAW double counting = 61387.10687988 -59765.52144887 entropy T*S EENTRO = -0.00105056 eigenvalues EBANDS = -2463.30558788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34376081 eV energy without entropy = -416.34271025 energy(sigma->0) = -416.34341062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 173) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15024 total energy-change (2. order) : 0.4782816E-02 (-0.2257545E-03) number of electron 674.0000009 magnetization 0.4742450 augmentation part 200.2333229 magnetization 0.4295513 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.291283 electrons x Angstroem Tr[quadrupol] -14424.602430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002482 eV added-field ion interaction -27.653365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11446E+00 rms(broyden)= 0.11446E+00 rms(prec ) = 0.11842E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7941 6.4526 2.0536 1.8592 1.8592 1.6122 1.6122 1.2035 1.2035 1.2903 1.2294 1.2294 0.8818 0.7592 0.7183 0.7183 0.7007 0.6054 0.6054 0.5856 0.5856 0.4879 0.4879 0.0810 0.4598 0.3712 0.3712 0.1339 0.3340 0.3340 0.1608 0.1728 0.1991 0.1991 0.1959 0.1959 0.2972 0.2972 0.2503 0.2503 0.2873 0.2742 0.2742 0.2638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.99644527 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403021.84279488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53420601 PAW double counting = 61382.16310931 -59760.57883749 entropy T*S EENTRO = -0.00108310 eigenvalues EBANDS = -2450.41490243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33897799 eV energy without entropy = -416.33789489 energy(sigma->0) = -416.33861696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 174) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13950 total energy-change (2. order) : 0.1278919E-01 (-0.1376157E-03) number of electron 674.0000009 magnetization 0.3991245 augmentation part 200.2290171 magnetization 0.3641552 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.315379 electrons x Angstroem Tr[quadrupol] -14424.915433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002910 eV added-field ion interaction -28.059040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10530E+00 rms(broyden)= 0.10530E+00 rms(prec ) = 0.10880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8248 7.5584 2.0228 2.0228 1.8798 1.6150 1.6150 1.4337 1.2566 1.2566 1.1877 1.1877 0.8477 0.8477 0.7421 0.7421 0.6520 0.6520 0.6905 0.6905 0.5710 0.5183 0.5183 0.0935 0.4476 0.3750 0.3750 0.3761 0.1366 0.3232 0.3232 0.1582 0.1727 0.1919 0.1919 0.2078 0.2078 0.3186 0.2874 0.2839 0.2839 0.2507 0.2507 0.2632 0.2632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.59034242 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403028.73604500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52990386 PAW double counting = 61380.39066718 -59758.80375379 entropy T*S EENTRO = -0.00113667 eigenvalues EBANDS = -2443.10104612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32618880 eV energy without entropy = -416.32505213 energy(sigma->0) = -416.32580991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 175) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14079 total energy-change (2. order) : 0.1199379E-01 (-0.1438202E-03) number of electron 674.0000009 magnetization 0.2363942 augmentation part 200.2240982 magnetization 0.2127711 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.342284 electrons x Angstroem Tr[quadrupol] -14425.124355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003428 eV added-field ion interaction -30.452728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93123E-01 rms(broyden)= 0.93123E-01 rms(prec ) = 0.96180E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8263 7.3286 1.9068 1.9068 1.4431 1.2303 1.2303 1.3099 1.3099 1.2577 1.2577 1.2078 0.8238 0.8238 0.8346 0.7346 0.7346 0.6692 0.6194 0.6194 0.0888 0.4776 0.3881 0.3881 0.1527 0.3980 0.1723 0.3494 0.3494 0.1972 0.1972 0.2324 0.2324 0.3080 0.2855 0.2855 0.2480 0.2480 0.2551 0.2772 0.2713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.19613734 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403035.60265956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52556992 PAW double counting = 61378.91450842 -59757.32315190 entropy T*S EENTRO = -0.00117116 eigenvalues EBANDS = -2433.82830738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31419501 eV energy without entropy = -416.31302385 energy(sigma->0) = -416.31380462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 176) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14887 total energy-change (2. order) : 0.1980311E-01 (-0.2926029E-03) number of electron 674.0000009 magnetization 0.2084870 augmentation part 200.2183437 magnetization 0.2091964 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.372199 electrons x Angstroem Tr[quadrupol] -14425.493573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004053 eV added-field ion interaction -30.893191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61325E-01 rms(broyden)= 0.61323E-01 rms(prec ) = 0.64750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8268 7.3503 1.9044 1.9044 1.2983 1.2983 1.5220 1.3419 1.3419 1.4194 1.1786 1.1786 0.9292 0.8311 0.8311 0.7191 0.7191 0.6933 0.5902 0.5902 0.4802 0.4802 0.0883 0.3872 0.3872 0.3061 0.3061 0.3556 0.3374 0.1717 0.1717 0.1857 0.2078 0.2078 0.3115 0.2933 0.2474 0.2530 0.2771 0.2675 0.2675 0.2659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.75504856 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403043.76139559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53266899 PAW double counting = 61374.59860119 -59752.99971893 entropy T*S EENTRO = -0.00120440 eigenvalues EBANDS = -2425.22327105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29439191 eV energy without entropy = -416.29318750 energy(sigma->0) = -416.29399044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 177) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13155 total energy-change (2. order) :-0.5824907E-02 (-0.6655149E-04) number of electron 674.0000009 magnetization 0.1662666 augmentation part 200.2144219 magnetization 0.1685119 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.389474 electrons x Angstroem Tr[quadrupol] -14425.710277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004438 eV added-field ion interaction -31.164993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55710E-01 rms(broyden)= 0.55709E-01 rms(prec ) = 0.58777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8339 7.3513 1.9406 1.9406 1.5452 1.5452 1.6072 1.3015 1.3015 1.4159 1.1442 1.1442 1.0420 0.8591 0.8591 0.7166 0.7166 0.7023 0.5655 0.5655 0.5815 0.0874 0.4935 0.3404 0.3404 0.3949 0.3949 0.3756 0.1644 0.1689 0.1925 0.1925 0.3374 0.3374 0.2299 0.2299 0.3024 0.2460 0.2597 0.2637 0.2637 0.2771 0.2855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.48286226 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403048.80168170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51719360 PAW double counting = 61372.93184280 -59751.33076003 entropy T*S EENTRO = -0.00122429 eigenvalues EBANDS = -2419.90332877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30021681 eV energy without entropy = -416.29899253 energy(sigma->0) = -416.29980872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 178) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13780 total energy-change (2. order) :-0.1109719E-01 (-0.1108867E-03) number of electron 674.0000009 magnetization 0.1270249 augmentation part 200.2084712 magnetization 0.1307295 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.416877 electrons x Angstroem Tr[quadrupol] -14425.908317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005084 eV added-field ion interaction -33.357723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45038E-01 rms(broyden)= 0.45037E-01 rms(prec ) = 0.47539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8432 7.4111 2.2310 2.0694 1.7448 1.4873 1.4873 1.4751 1.3174 1.3174 1.1829 1.1373 1.1373 0.8637 0.8637 0.7500 0.7245 0.7245 0.6313 0.5637 0.5637 0.5150 0.0873 0.3905 0.3905 0.3889 0.3889 0.3785 0.3785 0.1611 0.1722 0.3306 0.1915 0.1969 0.2083 0.3000 0.2611 0.2611 0.2830 0.2767 0.2454 0.2537 0.2537 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.28948553 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403055.34890134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49295806 PAW double counting = 61370.78127793 -59749.17586058 entropy T*S EENTRO = -0.00126605 eigenvalues EBANDS = -2411.15388686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31131400 eV energy without entropy = -416.31004795 energy(sigma->0) = -416.31089199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 179) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13879 total energy-change (2. order) :-0.1016654E-01 (-0.1237167E-03) number of electron 674.0000009 magnetization 0.1071488 augmentation part 200.2021879 magnetization 0.1124811 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.448408 electrons x Angstroem Tr[quadrupol] -14425.721517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005882 eV added-field ion interaction -43.908170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34783E-01 rms(broyden)= 0.34781E-01 rms(prec ) = 0.36830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8456 7.4329 2.4126 2.0598 1.7338 1.5758 1.5758 1.4952 1.2724 1.2724 1.3527 1.1345 1.1345 0.8794 0.8794 0.7546 0.7546 0.7454 0.6236 0.6236 0.5416 0.5416 0.4504 0.4504 0.0849 0.3993 0.3993 0.3570 0.3570 0.1687 0.1687 0.2685 0.2685 0.1911 0.1911 0.3299 0.2200 0.2200 0.3044 0.2458 0.2787 0.2787 0.2573 0.2573 0.2617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.73824018 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403062.30568463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46843175 PAW double counting = 61368.96826577 -59747.35863137 entropy T*S EENTRO = -0.00138188 eigenvalues EBANDS = -2393.63559967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32148054 eV energy without entropy = -416.32009866 energy(sigma->0) = -416.32101991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 180) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11464 total energy-change (2. order) :-0.1231780E-01 (-0.3096747E-04) number of electron 674.0000009 magnetization 0.0739536 augmentation part 200.1997196 magnetization 0.0797800 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.461985 electrons x Angstroem Tr[quadrupol] -14425.604535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006244 eV added-field ion interaction -49.372749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28817E-01 rms(broyden)= 0.28817E-01 rms(prec ) = 0.30477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8586 6.7654 2.7887 2.1571 2.1571 1.7038 1.2652 1.2652 1.0992 1.0992 1.1796 1.1559 0.9727 0.7629 0.7629 0.7829 0.7829 0.6082 0.6082 0.5764 0.4977 0.0906 0.4416 0.3673 0.3673 0.3505 0.3336 0.3336 0.1672 0.2454 0.2454 0.1899 0.1899 0.3024 0.2056 0.2162 0.2809 0.2732 0.2558 0.2558 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.27329910 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403065.41183541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44994072 PAW double counting = 61367.56073028 -59745.95016480 entropy T*S EENTRO = -0.00138995 eigenvalues EBANDS = -2385.05925759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33379834 eV energy without entropy = -416.33240839 energy(sigma->0) = -416.33333502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 181) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12880 total energy-change (2. order) :-0.1695279E-01 (-0.6111654E-04) number of electron 674.0000009 magnetization 0.0566823 augmentation part 200.1954112 magnetization 0.0659294 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.482777 electrons x Angstroem Tr[quadrupol] -14425.602387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006819 eV added-field ion interaction -54.475744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23711E-01 rms(broyden)= 0.23710E-01 rms(prec ) = 0.24939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8702 7.0949 3.4295 2.0743 2.0743 1.7114 1.2777 1.2777 1.2043 1.1075 1.1075 1.0874 0.9509 0.7709 0.7709 0.7741 0.7741 0.6869 0.6869 0.0667 0.5474 0.5474 0.4126 0.4126 0.4331 0.1694 0.1787 0.1891 0.1996 0.3442 0.3442 0.3452 0.2128 0.2604 0.2604 0.3005 0.3005 0.2381 0.2847 0.2499 0.2555 0.2660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.16973012 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403070.62184324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42554453 PAW double counting = 61364.46971734 -59742.85807278 entropy T*S EENTRO = -0.00125696 eigenvalues EBANDS = -2374.73944945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35075113 eV energy without entropy = -416.34949417 energy(sigma->0) = -416.35033215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 182) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12455 total energy-change (2. order) :-0.1575098E-01 (-0.5888517E-04) number of electron 674.0000009 magnetization 0.0502143 augmentation part 200.1995677 magnetization 0.0600539 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.498888 electrons x Angstroem Tr[quadrupol] -14425.693755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007281 eV added-field ion interaction -56.293650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18611E-01 rms(broyden)= 0.18596E-01 rms(prec ) = 0.21493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8585 7.1530 3.4770 2.0921 2.0921 1.5720 1.2716 1.2716 1.1207 1.1207 1.1931 1.1270 1.1270 0.7681 0.7681 0.7790 0.7790 0.6825 0.6825 0.5862 0.0438 0.5535 0.4205 0.4205 0.4408 0.1106 0.3480 0.3480 0.3508 0.1708 0.1789 0.1944 0.1944 0.2131 0.3104 0.2923 0.2888 0.2326 0.2392 0.2554 0.2554 0.2629 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.35136110 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403074.64815810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40100429 PAW double counting = 61362.65978859 -59741.04571222 entropy T*S EENTRO = 0.00100397 eigenvalues EBANDS = -2368.89066905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36650211 eV energy without entropy = -416.36750608 energy(sigma->0) = -416.36683677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 183) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8558 total energy-change (2. order) :-0.2014717E-02 (-0.6620084E-05) number of electron 674.0000009 magnetization 0.0545546 augmentation part 200.2059724 magnetization 0.0641972 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.504604 electrons x Angstroem Tr[quadrupol] -14425.723680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007449 eV added-field ion interaction -56.938583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22397E-01 rms(broyden)= 0.22379E-01 rms(prec ) = 0.26637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8498 7.5097 3.1416 2.1582 2.0971 1.6671 1.2587 1.2587 1.1943 1.1943 1.1100 1.1100 1.0724 0.1426 0.7493 0.7493 0.7733 0.7733 0.7712 0.6568 0.5634 0.5634 0.0513 0.4405 0.4405 0.4455 0.3657 0.3452 0.3452 0.1693 0.1790 0.1831 0.2236 0.2236 0.3120 0.2942 0.2942 0.2153 0.2153 0.2485 0.2517 0.2582 0.2582 0.2663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.70625985 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403076.00199523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39665762 PAW double counting = 61362.29707726 -59740.68256656 entropy T*S EENTRO = 0.00277442 eigenvalues EBANDS = -2366.89160350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36851683 eV energy without entropy = -416.37129125 energy(sigma->0) = -416.36944163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 184) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7417 total energy-change (2. order) :-0.7407911E-02 (-0.3413033E-05) number of electron 674.0000009 magnetization 0.0476834 augmentation part 200.2038987 magnetization 0.0530276 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.503285 electrons x Angstroem Tr[quadrupol] -14425.701796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007410 eV added-field ion interaction -56.789824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19696E-01 rms(broyden)= 0.19696E-01 rms(prec ) = 0.23457E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8628 7.8020 3.3000 2.1652 2.1652 1.8064 1.2612 1.2612 1.1313 1.1313 1.1930 1.1930 0.2926 1.0730 0.7348 0.7348 0.7883 0.7883 0.7692 0.6916 0.5993 0.5287 0.5287 0.0567 0.4839 0.3686 0.3686 0.3933 0.3933 0.1696 0.1760 0.1760 0.1831 0.3397 0.2087 0.2134 0.3045 0.3045 0.3131 0.2398 0.2880 0.2546 0.2555 0.2674 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.85505797 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403075.48299301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38832491 PAW double counting = 61361.75563682 -59740.14055262 entropy T*S EENTRO = 0.00223565 eigenvalues EBANDS = -2367.55851377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37592474 eV energy without entropy = -416.37816039 energy(sigma->0) = -416.37666995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 185) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8141 total energy-change (2. order) :-0.1001045E-01 (-0.6780219E-05) number of electron 674.0000009 magnetization 0.0282766 augmentation part 200.2008948 magnetization 0.0291057 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.495856 electrons x Angstroem Tr[quadrupol] -14426.897332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007193 eV added-field ion interaction -32.280271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16684E-01 rms(broyden)= 0.16680E-01 rms(prec ) = 0.21341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8147 6.8622 2.1711 2.1711 1.6649 0.3066 1.1861 1.1861 1.2931 1.1269 1.1269 1.0825 1.0090 1.0090 0.7837 0.7837 0.7416 0.7416 0.7203 0.6251 0.5339 0.5339 0.0542 0.3748 0.3748 0.3989 0.3393 0.3393 0.1707 0.1753 0.1791 0.1942 0.2074 0.2163 0.3107 0.2437 0.2873 0.2708 0.2708 0.2568 0.2638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.36482829 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403075.09887819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37714565 PAW double counting = 61360.42640337 -59738.81065188 entropy T*S EENTRO = 0.00143063 eigenvalues EBANDS = -2392.45109237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38593519 eV energy without entropy = -416.38736582 energy(sigma->0) = -416.38641207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 186) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7381 total energy-change (2. order) :-0.2015279E-02 (-0.5494544E-05) number of electron 674.0000009 magnetization 0.0445457 augmentation part 200.2008355 magnetization 0.0463341 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.497053 electrons x Angstroem Tr[quadrupol] -14427.498457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007228 eV added-field ion interaction -20.493992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16488E-01 rms(broyden)= 0.16488E-01 rms(prec ) = 0.19534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8443 7.9945 2.1428 2.1428 1.7815 0.5087 1.2764 1.2764 1.1362 1.1362 1.1972 1.0758 1.0758 0.9127 0.8790 0.8790 0.8049 0.7235 0.7235 0.6230 0.0410 0.5629 0.5159 0.3910 0.3910 0.3977 0.3416 0.3307 0.3307 0.1711 0.1735 0.1808 0.1915 0.2017 0.2142 0.3019 0.2432 0.2873 0.2701 0.2701 0.2588 0.2600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.15107276 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403075.05273950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37582767 PAW double counting = 61359.18968769 -59737.57468573 entropy T*S EENTRO = 0.00136373 eigenvalues EBANDS = -2404.28335640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38795047 eV energy without entropy = -416.38931420 energy(sigma->0) = -416.38840505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 187) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10279 total energy-change (2. order) :-0.7199092E-02 (-0.2079094E-04) number of electron 674.0000009 magnetization 0.0433980 augmentation part 200.1949557 magnetization 0.0435472 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.489800 electrons x Angstroem Tr[quadrupol] -14426.472151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007019 eV added-field ion interaction -37.731571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12588E-01 rms(broyden)= 0.12560E-01 rms(prec ) = 0.15192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8651 8.8388 2.2643 2.2643 1.6394 1.6101 0.5175 1.1581 1.1581 1.2477 1.0954 1.0954 1.0701 0.9739 0.9739 0.8453 0.7559 0.7559 0.7731 0.6151 0.6151 0.0262 0.5485 0.3899 0.3899 0.3984 0.3580 0.3367 0.3367 0.1701 0.1737 0.1808 0.1930 0.1930 0.2002 0.3129 0.2929 0.2432 0.2765 0.2709 0.2571 0.2571 0.2620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.91370263 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403071.77100768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37358727 PAW double counting = 61359.48112870 -59737.86745865 entropy T*S EENTRO = -0.00105438 eigenvalues EBANDS = -2390.32892676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39514956 eV energy without entropy = -416.39409518 energy(sigma->0) = -416.39479810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 188) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.7433885E-02 (-0.9392613E-05) number of electron 674.0000009 magnetization 0.0431333 augmentation part 200.1961290 magnetization 0.0417874 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.480955 electrons x Angstroem Tr[quadrupol] -14427.143297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006767 eV added-field ion interaction -22.700231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11747E-01 rms(broyden)= 0.11745E-01 rms(prec ) = 0.13625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8794 9.3680 2.3308 2.3308 1.6695 1.6695 0.5640 1.1920 1.1920 1.1187 1.1187 1.1766 1.1766 1.0468 0.8947 0.8423 0.8423 0.7672 0.6222 0.6222 0.6096 0.6096 0.0303 0.5499 0.3838 0.3838 0.3927 0.3741 0.3345 0.3345 0.1701 0.1758 0.1763 0.1932 0.1932 0.2021 0.3096 0.2881 0.2431 0.2522 0.2522 0.2743 0.2743 0.2620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.94529459 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403069.81757288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36792880 PAW double counting = 61359.37890685 -59737.76559934 entropy T*S EENTRO = -0.00137013 eigenvalues EBANDS = -2407.31505064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40258345 eV energy without entropy = -416.40121331 energy(sigma->0) = -416.40212674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 189) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9853 total energy-change (2. order) :-0.4466001E-02 (-0.1661524E-04) number of electron 674.0000009 magnetization 0.0441084 augmentation part 200.1988510 magnetization 0.0418443 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.470054 electrons x Angstroem Tr[quadrupol] -14427.394062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006464 eV added-field ion interaction -15.173376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14181E-01 rms(broyden)= 0.14181E-01 rms(prec ) = 0.16530E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8714 9.4180 2.5009 2.1855 1.6789 1.6789 0.4191 1.0975 1.0975 1.1806 1.1806 1.1981 1.1981 1.0516 0.8689 0.8689 0.7349 0.7349 0.8148 0.7876 0.0302 0.6138 0.6138 0.5272 0.4760 0.3952 0.3610 0.3610 0.1680 0.1703 0.1795 0.1916 0.1956 0.2142 0.3358 0.3328 0.3138 0.3138 0.2994 0.2463 0.2515 0.2515 0.2772 0.2702 0.2581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.47245206 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403066.94464135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36691216 PAW double counting = 61359.59808112 -59737.98555252 entropy T*S EENTRO = -0.00141587 eigenvalues EBANDS = -2417.71776436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40704945 eV energy without entropy = -416.40563358 energy(sigma->0) = -416.40657749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 190) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7558 total energy-change (2. order) :-0.9796518E-03 (-0.3873096E-05) number of electron 674.0000009 magnetization 0.0502979 augmentation part 200.2001531 magnetization 0.0477082 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.465418 electrons x Angstroem Tr[quadrupol] -14427.485433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006337 eV added-field ion interaction -12.246445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15442E-01 rms(broyden)= 0.15441E-01 rms(prec ) = 0.18016E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8443 8.2346 1.9787 1.9787 0.5857 1.3893 1.3893 1.1906 1.1906 1.2367 1.1988 1.1988 1.0764 0.9796 0.9049 0.9049 0.8039 0.6645 0.6645 0.0245 0.5323 0.4629 0.4629 0.3628 0.3628 0.3470 0.3199 0.3199 0.1775 0.1775 0.1735 0.1880 0.1960 0.1934 0.2862 0.2862 0.2791 0.2791 0.2610 0.2563 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.39951056 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403065.65585839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36779962 PAW double counting = 61359.69904865 -59738.08700717 entropy T*S EENTRO = -0.00140508 eigenvalues EBANDS = -2421.93499661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40802910 eV energy without entropy = -416.40662402 energy(sigma->0) = -416.40756074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 191) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9443 total energy-change (2. order) :-0.1251807E-04 (-0.1429803E-04) number of electron 674.0000009 magnetization 0.0506618 augmentation part 200.2027440 magnetization 0.0477733 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.456343 electrons x Angstroem Tr[quadrupol] -14426.399111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006092 eV added-field ion interaction -31.069495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17499E-01 rms(broyden)= 0.17498E-01 rms(prec ) = 0.20422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8346 8.3041 2.0009 2.0009 0.5471 1.4137 1.4137 1.2022 1.2022 1.2075 1.1945 1.1945 1.0984 0.9784 0.9079 0.9079 0.8194 0.6773 0.6773 0.0283 0.5078 0.5078 0.0948 0.4356 0.3763 0.3763 0.3632 0.3425 0.3425 0.1725 0.1725 0.1886 0.1886 0.1962 0.3050 0.2850 0.2782 0.2782 0.2687 0.2553 0.2553 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.57670494 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403063.02758794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37234018 PAW double counting = 61360.25038504 -59738.63953842 entropy T*S EENTRO = -0.00138157 eigenvalues EBANDS = -2405.74384317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40804162 eV energy without entropy = -416.40666005 energy(sigma->0) = -416.40758110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 192) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6864 total energy-change (2. order) :-0.5634437E-03 (-0.1835363E-05) number of electron 674.0000009 magnetization 0.0494164 augmentation part 200.2035094 magnetization 0.0464275 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.455222 electrons x Angstroem Tr[quadrupol] -14425.886167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006063 eV added-field ion interaction -40.500740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18413E-01 rms(broyden)= 0.18413E-01 rms(prec ) = 0.21397E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8332 8.3561 2.0618 2.0618 1.4074 1.4074 1.2496 1.2496 1.1941 1.1941 1.2148 1.1617 0.5588 0.5588 0.9666 0.8428 0.8428 0.8102 0.6757 0.6757 0.0283 0.5212 0.5212 0.3486 0.3486 0.3942 0.3631 0.3457 0.3457 0.1575 0.1722 0.1747 0.1918 0.1918 0.2173 0.3044 0.2985 0.2713 0.2713 0.2700 0.2569 0.2569 0.2531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.14548981 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403062.18727232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37292494 PAW double counting = 61360.32367290 -59738.71320379 entropy T*S EENTRO = -0.00137944 eigenvalues EBANDS = -2397.15371649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40860506 eV energy without entropy = -416.40722562 energy(sigma->0) = -416.40814525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 193) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8343 total energy-change (2. order) : 0.1296868E-02 (-0.1080419E-04) number of electron 674.0000009 magnetization 0.0438228 augmentation part 200.2009529 magnetization 0.0410708 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.463585 electrons x Angstroem Tr[quadrupol] -14426.818451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006287 eV added-field ion interaction -24.646749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16075E-01 rms(broyden)= 0.16075E-01 rms(prec ) = 0.18681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9066 7.9844 2.5225 2.5225 2.3930 2.1337 1.5921 1.4129 1.2770 1.2770 1.1790 1.1790 1.0470 1.0470 1.0022 0.8552 0.8121 0.7765 0.6955 0.0198 0.5734 0.5165 0.5165 0.0967 0.4331 0.4331 0.1723 0.1754 0.1736 0.1909 0.1941 0.3629 0.3531 0.3372 0.2295 0.2527 0.2565 0.2565 0.2715 0.2715 0.2925 0.2925 0.3046 0.2976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.99925660 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403064.96884814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37023763 PAW double counting = 61360.02545312 -59738.41387064 entropy T*S EENTRO = -0.00140300 eigenvalues EBANDS = -2410.22301309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40730820 eV energy without entropy = -416.40590520 energy(sigma->0) = -416.40684053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 194) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13388 total energy-change (2. order) : 0.5430321E-03 (-0.1012920E-03) number of electron 674.0000009 magnetization 0.0375301 augmentation part 200.1951602 magnetization 0.0354255 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.495700 electrons x Angstroem Tr[quadrupol] -14427.463417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007189 eV added-field ion interaction -18.959210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15030E-01 rms(broyden)= 0.15028E-01 rms(prec ) = 0.18821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8968 8.3173 2.5581 2.0765 2.0765 2.0741 1.7947 1.4082 1.2872 1.2872 1.2195 1.1262 1.0213 1.0213 0.9608 0.9247 0.9247 0.8020 0.6799 0.0097 0.5767 0.5767 0.4927 0.4927 0.4622 0.3861 0.3861 0.3647 0.1560 0.1868 0.1868 0.1727 0.1727 0.1906 0.3228 0.3228 0.3078 0.3078 0.2337 0.2946 0.2729 0.2482 0.2648 0.2552 0.2552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.68589361 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403072.48095808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36057939 PAW double counting = 61359.09342281 -59737.47932906 entropy T*S EENTRO = -0.00071321 eigenvalues EBANDS = -2408.39053993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40676516 eV energy without entropy = -416.40605195 energy(sigma->0) = -416.40652743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 195) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13082 total energy-change (2. order) : 0.4382893E-03 (-0.8765638E-04) number of electron 674.0000009 magnetization 0.0396389 augmentation part 200.1638019 magnetization 0.0352708 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.524504 electrons x Angstroem Tr[quadrupol] -14427.897989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008048 eV added-field ion interaction -16.931015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23230E-01 rms(broyden)= 0.23110E-01 rms(prec ) = 0.31046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9067 7.7696 2.9932 2.9932 2.0464 1.6888 1.5100 1.5100 1.2642 1.2642 1.1614 1.0240 1.0240 0.9696 0.8665 0.6812 0.6812 0.4523 0.4523 0.5207 0.5207 0.0276 0.0454 0.4107 0.3656 0.1727 0.1727 0.1834 0.1834 0.1961 0.3388 0.3178 0.3178 0.2376 0.2376 0.2522 0.2522 0.3124 0.2705 0.2838 0.2957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.71322878 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403079.32148447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35059235 PAW double counting = 61358.16963439 -59736.55308681 entropy T*S EENTRO = 0.00011635 eigenvalues EBANDS = -2403.57020678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40632687 eV energy without entropy = -416.40644323 energy(sigma->0) = -416.40636566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 196) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9462 total energy-change (2. order) :-0.5735468E-03 (-0.2162202E-04) number of electron 674.0000009 magnetization 0.0361278 augmentation part 200.2059140 magnetization 0.0335763 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.508518 electrons x Angstroem Tr[quadrupol] -14427.832031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007565 eV added-field ion interaction -14.897750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22869E-01 rms(broyden)= 0.22646E-01 rms(prec ) = 0.26502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8941 8.2117 2.6853 2.6853 2.0789 1.6692 1.6058 1.6058 1.2422 1.2422 1.1704 1.0197 1.0197 0.9741 0.8696 0.6945 0.6762 0.4925 0.4925 0.0308 0.0308 0.5365 0.4982 0.4169 0.1719 0.1726 0.1885 0.1885 0.1871 0.3662 0.3294 0.3273 0.3273 0.3042 0.3042 0.3023 0.2418 0.2418 0.2855 0.2528 0.2528 0.2667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.74697762 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403075.74768993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35458340 PAW double counting = 61359.03498777 -59737.41891398 entropy T*S EENTRO = 0.00272749 eigenvalues EBANDS = -2409.18445210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40690042 eV energy without entropy = -416.40962791 energy(sigma->0) = -416.40780958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 197) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10314 total energy-change (2. order) :-0.4718978E-03 (-0.2989287E-04) number of electron 674.0000009 magnetization 0.0359299 augmentation part 200.1336204 magnetization 0.0297641 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.526462 electrons x Angstroem Tr[quadrupol] -14428.010690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008109 eV added-field ion interaction -15.423460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50840E-01 rms(broyden)= 0.50507E-01 rms(prec ) = 0.61892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9256 9.0460 3.1787 3.1787 1.7751 1.7751 1.5603 1.5603 1.3085 1.2630 1.2630 1.0629 0.9791 0.9791 0.8889 0.7107 0.6272 0.6029 0.6029 0.5414 0.0302 0.0302 0.3713 0.3713 0.3912 0.3912 0.3765 0.1687 0.1722 0.1823 0.1883 0.1883 0.3317 0.3070 0.3070 0.3188 0.3011 0.2869 0.2444 0.2444 0.2519 0.2519 0.2638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.22072382 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403080.00429660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34851092 PAW double counting = 61358.49384035 -59736.87595871 entropy T*S EENTRO = -0.00182480 eigenvalues EBANDS = -2404.39324662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40737232 eV energy without entropy = -416.40554752 energy(sigma->0) = -416.40676405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 198) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10660 total energy-change (2. order) :-0.1314313E-02 (-0.3711113E-04) number of electron 674.0000009 magnetization 0.0322386 augmentation part 200.2037720 magnetization 0.0300901 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.507700 electrons x Angstroem Tr[quadrupol] -14427.820205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007541 eV added-field ion interaction -14.873783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20585E-01 rms(broyden)= 0.19955E-01 rms(prec ) = 0.23297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9507 9.6341 3.3462 3.3462 1.9275 1.9275 1.5629 1.5629 1.4790 1.1912 1.1912 1.1638 1.0611 1.0611 0.9190 0.8746 0.6900 0.6689 0.0314 0.0314 0.5489 0.5321 0.2662 0.2662 0.4183 0.4183 0.3199 0.3199 0.3734 0.1694 0.1722 0.1826 0.1923 0.1923 0.3299 0.3208 0.3208 0.3047 0.2855 0.2557 0.2557 0.2648 0.2495 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.77096884 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403075.37693377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35192308 PAW double counting = 61359.42383417 -59737.80669635 entropy T*S EENTRO = 0.00221952 eigenvalues EBANDS = -2409.57888145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40868663 eV energy without entropy = -416.41090616 energy(sigma->0) = -416.40942647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 199) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7446 total energy-change (2. order) :-0.2249554E-03 (-0.7766548E-05) number of electron 674.0000009 magnetization 0.0302389 augmentation part 200.2087765 magnetization 0.0274301 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.513621 electrons x Angstroem Tr[quadrupol] -14427.807396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007718 eV added-field ion interaction -16.579720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24963E-01 rms(broyden)= 0.24910E-01 rms(prec ) = 0.29291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9603 9.7247 3.4976 3.4976 2.4213 1.7415 1.5524 1.5524 1.5120 1.2251 1.1448 1.1448 1.0777 1.0777 0.9345 0.9345 0.6842 0.6842 0.0247 0.0247 0.3314 0.3314 0.5868 0.5229 0.4819 0.4819 0.1689 0.1718 0.1754 0.1896 0.1896 0.3674 0.3674 0.3690 0.2440 0.2440 0.2508 0.2508 0.2658 0.2691 0.3023 0.3023 0.3199 0.3123 0.3001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.06485495 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403076.86104772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34956851 PAW double counting = 61359.30094126 -59737.68319075 entropy T*S EENTRO = 0.00365159 eigenvalues EBANDS = -2406.38856874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40891159 eV energy without entropy = -416.41256318 energy(sigma->0) = -416.41012878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 200) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7742 total energy-change (2. order) : 0.9614108E-03 (-0.6059136E-05) number of electron 674.0000009 magnetization 0.0302389 augmentation part 200.2087765 magnetization 0.0274301 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.520602 electrons x Angstroem Tr[quadrupol] -14427.878772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007929 eV added-field ion interaction -16.805056 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.83930792 Ewald energy TEWEN = 353051.85424600 -Hartree energ DENC = -403078.58763537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34779968 PAW double counting = 61359.07025413 -59737.45194930 entropy T*S EENTRO = 0.00233372 eigenvalues EBANDS = -2404.43294027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40795018 eV energy without entropy = -416.41028390 energy(sigma->0) = -416.40872808 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.6474 2 -73.6377 3 -73.6420 4 -73.6459 5 -73.6493 6 -73.6483 7 -73.6473 8 -73.6527 9 -73.6526 10 -73.6368 11 -73.6464 12 -73.6345 13 -73.6491 14 -73.6396 15 -73.6531 16 -73.6440 17 -74.1593 18 -74.1722 19 -74.1603 20 -74.1604 21 -74.1550 22 -74.1723 23 -74.1610 24 -74.1815 25 -74.1660 26 -74.1592 27 -74.1624 28 -74.1585 29 -74.1681 30 -74.1648 31 -74.1641 32 -74.1748 33 -74.1986 34 -74.1598 35 -74.1875 36 -74.1679 37 -74.1526 38 -74.1511 39 -74.1586 40 -74.1597 41 -74.1672 42 -74.1604 43 -74.1659 44 -74.1635 45 -74.1504 46 -74.1617 47 -74.1817 48 -74.1510 49 -73.7069 50 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-2.9937 1.00000 184 -2.9904 1.00000 185 -2.9892 1.00000 186 -2.9846 1.00000 187 -2.9839 1.00000 188 -2.9803 1.00000 189 -2.9791 1.00000 190 -2.9752 1.00000 191 -2.9735 1.00000 192 -2.9688 1.00000 193 -2.9652 1.00000 194 -2.9629 1.00000 195 -2.9493 1.00000 196 -2.8926 1.00000 197 -2.8615 1.00000 198 -2.8543 1.00000 199 -2.8514 1.00000 200 -2.8473 1.00000 201 -2.8468 1.00000 202 -2.8179 1.00000 203 -2.8076 1.00000 204 -2.7970 1.00000 205 -2.7837 1.00000 206 -2.7821 1.00000 207 -2.7775 1.00000 208 -2.7266 1.00000 209 -2.7101 1.00000 210 -2.7049 1.00000 211 -2.6940 1.00000 212 -2.6833 1.00000 213 -2.6772 1.00000 214 -2.6691 1.00000 215 -2.6642 1.00000 216 -2.6571 1.00000 217 -2.4194 1.00000 218 -2.3488 1.00000 219 -2.2967 1.00000 220 -2.2922 1.00000 221 -2.2847 1.00000 222 -2.2809 1.00000 223 -2.2778 1.00000 224 -2.2751 1.00000 225 -2.2293 1.00000 226 -2.2236 1.00000 227 -2.2219 1.00000 228 -2.2187 1.00000 229 -2.2144 1.00000 230 -2.2104 1.00000 231 -2.1653 1.00000 232 -2.1616 1.00000 233 -2.1555 1.00000 234 -2.1046 1.00000 235 -2.0929 1.00000 236 -2.0638 1.00000 237 -2.0206 1.00000 238 -2.0170 1.00000 239 -2.0158 1.00000 240 -2.0095 1.00000 241 -2.0069 1.00000 242 -2.0019 1.00000 243 -1.9358 1.00000 244 -1.9282 1.00000 245 -1.9258 1.00000 246 -1.9202 1.00000 247 -1.8544 1.00000 248 -1.7993 1.00000 249 -1.6476 1.00000 250 -1.6379 1.00000 251 -1.6270 1.00000 252 -1.6237 1.00000 253 -1.6224 1.00000 254 -1.6164 1.00000 255 -1.5811 1.00000 256 -1.5692 1.00000 257 -1.5515 1.00000 258 -1.5471 1.00000 259 -1.5425 1.00000 260 -1.5390 1.00000 261 -1.5377 1.00000 262 -1.5329 1.00000 263 -1.5120 1.00000 264 -1.5095 1.00000 265 -1.5069 1.00000 266 -1.5044 1.00000 267 -1.4984 1.00000 268 -1.4921 1.00000 269 -1.3417 1.00000 270 -1.3350 1.00000 271 -1.3308 1.00000 272 -1.3247 1.00000 273 -1.3218 1.00000 274 -1.3191 1.00000 275 -1.2889 1.00000 276 -1.2684 1.00000 277 -1.2649 1.00000 278 -1.2637 1.00000 279 -1.2471 1.00000 280 -1.2240 1.00000 281 -1.2163 1.00000 282 -1.2134 1.00000 283 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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) -37.70101 E6 (eV) : -19.9343 E8 (eV) : -17.7667 % 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 388656.37436387889.25821************ -532.04187 -172.51416 57.55008 Hartree399032.71073398422.72031************ -328.74624 -139.00850 73.57640 E(xc) -2990.49927 -2991.09679 -3009.65664 -0.85589 -0.14979 -0.05775 Local ************************805642.36844 839.05641 309.20107 -136.01348 n-local 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-.117E+02 -.526E-02 0.636E-02 0.156E-01 ----------------------------------------------------------------------------------------------- -.562E+02 -.984E+01 -.126E+02 0.568E-13 0.277E-12 -.136E-10 0.561E+02 0.993E+01 0.140E+02 0.108E+00 -.853E-01 -.141E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00266 6.36665 0.01921 0.003138 -0.002386 -0.005650 9.61908 8.76665 0.01476 0.000754 -0.002160 0.003582 8.23314 6.36707 0.01805 -0.001634 -0.001560 -0.017995 6.84498 8.76750 0.02380 -0.000661 -0.002361 -0.009721 12.38789 3.96478 0.02046 0.005959 -0.002493 -0.006351 11.00460 1.56258 0.02950 0.001302 -0.002856 -0.001137 9.61876 3.96455 0.02136 -0.000103 -0.003445 -0.014115 2.69016 1.56586 0.02246 -0.000226 0.002044 0.005167 15.16018 8.76665 0.02812 0.003504 -0.002439 -0.004704 13.77216 6.36770 0.01572 0.002975 -0.001792 -0.004011 12.38785 8.76567 0.02134 0.003371 -0.002802 0.003911 5.45899 6.36689 0.01439 0.001495 -0.002417 -0.008197 8.23139 1.56200 0.02572 0.001107 -0.000831 -0.002932 6.84726 3.96343 0.01842 -0.002147 -0.000169 -0.012491 5.46036 1.56350 0.02679 0.001281 -0.002502 -0.002501 4.07378 3.96378 0.01779 0.001454 0.001683 -0.010435 12.38874 7.16177 2.31757 0.003555 -0.002982 -0.007184 11.00567 4.75864 2.31550 0.003044 0.000203 -0.022720 9.62002 7.16483 2.31284 0.001415 -0.003167 -0.014202 13.77517 4.76101 2.30850 0.005449 0.000861 -0.001814 11.00490 9.56117 2.32252 0.002035 0.002664 -0.005953 4.08098 2.36392 2.32424 0.001088 0.005117 -0.006192 8.23636 9.56724 2.31315 -0.002454 0.001801 -0.011619 12.39574 2.35968 2.32244 -0.000002 0.010389 0.002298 8.23371 4.76041 2.30841 -0.002880 -0.000309 -0.018987 6.84473 7.16251 2.30920 0.004013 -0.002246 -0.011714 5.46034 4.75954 2.30594 0.003527 0.006281 -0.013562 15.16038 7.16013 2.31372 0.000557 -0.000452 -0.008698 9.62006 2.35667 2.31955 -0.003864 0.007530 -0.007034 13.77390 9.56143 2.32521 0.004145 -0.000431 -0.006824 6.84684 2.36027 2.32167 0.005791 0.006370 -0.011721 16.54823 9.55811 2.33076 0.001022 0.003980 -0.012068 5.46415 3.15611 4.57833 0.017188 0.010249 0.015088 4.07048 5.55493 4.55306 0.000713 0.006235 0.000813 2.68892 3.15495 4.57868 0.008882 0.005563 0.008219 12.38600 5.55240 4.56935 0.005518 0.002347 -0.011139 6.84624 0.75712 4.58672 0.003907 0.003950 -0.004463 11.00349 7.95905 4.58042 0.002783 0.007225 -0.014105 4.07509 0.76085 4.58322 0.001038 0.000176 -0.007960 13.77550 7.96379 4.57528 0.001975 0.000414 -0.005029 9.62534 5.55542 4.56109 -0.002700 0.003641 -0.023174 8.24152 3.15235 4.56647 -0.021329 0.004720 -0.013432 6.84955 5.55895 4.54865 0.001347 -0.005158 -0.021075 11.01030 3.14587 4.57482 0.002114 0.008023 -0.019817 8.23203 7.97687 4.55718 0.001842 0.006903 -0.024157 1.30349 0.75829 4.58600 0.001089 0.005218 -0.012514 5.46073 7.95822 4.58078 0.003619 0.007224 -0.026974 9.62040 0.75462 4.58847 -0.004704 0.009566 -0.009046 6.84680 3.94690 6.83679 -0.033050 0.004602 -0.033957 5.45600 1.54487 6.88813 0.008954 0.009719 -0.010236 4.05323 3.95124 6.85290 0.017900 0.009470 -0.007260 8.23329 1.54972 6.88498 0.003576 0.004081 -0.022668 5.45988 6.36153 6.83132 -0.004268 0.029202 -0.044347 15.15656 8.75685 6.89028 0.003453 0.004397 -0.011460 13.75797 6.36328 6.84338 0.002633 0.006097 0.000395 12.38687 8.75711 6.88699 0.002744 0.012115 -0.010578 2.68231 1.54883 6.88796 0.009396 0.006715 -0.014974 12.38244 3.95265 6.87857 0.003055 0.008157 -0.015793 11.00202 1.55044 6.89218 -0.000864 0.008553 -0.024031 9.63397 3.95046 6.85525 0.057555 -0.005015 -0.135894 9.61926 8.76189 6.88095 -0.004070 -0.007020 -0.018710 8.25105 6.38179 6.81289 0.028290 0.102598 -0.170113 6.84868 8.76123 6.88331 0.002820 -0.005626 -0.020066 11.00531 6.35811 6.87846 -0.010678 -0.003336 -0.028344 8.19971 3.93341 9.35344 1.436242 -1.376134 -0.349305 8.14092 5.39888 8.73650 0.464240 0.150235 -0.386894 5.56167 4.84809 9.53333 -0.102968 0.172975 -0.030393 4.70130 6.14188 9.50760 -0.094179 -0.178996 -0.021500 7.71218 4.73623 9.31320 -2.357586 1.951990 -0.802160 4.66946 5.18799 9.28375 0.158636 0.076505 0.167138 8.72151 3.50371 10.96297 -1.579330 0.178621 1.800632 6.41399 4.80213 11.45028 1.610631 -1.172882 0.351926 7.66040 4.09676 11.84466 0.305579 -0.072444 0.252931 ----------------------------------------------------------------------------------- total drift: -0.001479 0.002164 -0.009052 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.1089581214 eV energy without entropy= -454.1112918464 energy(sigma->0) = -454.10973603 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.790 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.202 7.791 9 0.375 0.214 7.201 7.791 10 0.375 0.213 7.202 7.790 11 0.375 0.214 7.201 7.790 12 0.374 0.213 7.203 7.790 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.197 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.197 7.836 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.198 7.836 32 0.366 0.273 7.196 7.834 33 0.366 0.276 7.192 7.834 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.195 7.836 36 0.365 0.273 7.198 7.837 37 0.365 0.272 7.199 7.836 38 0.365 0.271 7.199 7.835 39 0.365 0.273 7.199 7.837 40 0.365 0.273 7.198 7.836 41 0.366 0.274 7.199 7.839 42 0.366 0.274 7.199 7.838 43 0.367 0.275 7.199 7.841 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.202 7.841 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.195 7.835 48 0.365 0.273 7.199 7.837 49 0.365 0.217 7.214 7.795 50 0.374 0.213 7.207 7.795 51 0.365 0.212 7.210 7.787 52 0.375 0.214 7.205 7.795 53 0.368 0.216 7.214 7.798 54 0.375 0.214 7.206 7.794 55 0.376 0.215 7.209 7.801 56 0.376 0.215 7.202 7.793 57 0.375 0.214 7.204 7.793 58 0.376 0.215 7.204 7.795 59 0.375 0.215 7.203 7.793 60 0.376 0.216 7.215 7.808 61 0.376 0.216 7.202 7.794 62 0.384 0.225 7.224 7.834 63 0.375 0.215 7.205 7.794 64 0.376 0.216 7.204 7.795 65 1.222 0.759 0.413 2.394 66 1.188 0.704 0.360 2.252 67 1.152 0.640 0.346 2.138 68 1.173 0.622 0.348 2.143 69 0.148 0.648 0.000 0.796 70 0.148 0.638 0.000 0.786 71 0.156 0.616 0.000 0.773 72 0.157 0.616 0.000 0.772 73 0.528 0.677 0.097 1.302 -------------------------------------------------- tot 29.56 21.54 462.45 513.55 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 0.000 0.000 2 -0.000 -0.000 0.000 0.000 3 -0.000 -0.000 0.000 0.000 4 -0.000 -0.000 0.000 0.000 5 -0.000 -0.000 0.000 0.000 6 -0.000 -0.000 0.000 0.000 7 -0.000 -0.000 0.000 0.000 8 -0.000 -0.000 0.000 0.000 9 -0.000 -0.000 0.000 0.000 10 -0.000 -0.000 0.000 0.000 11 -0.000 -0.000 0.000 0.000 12 -0.000 -0.000 0.000 0.000 13 -0.000 -0.000 0.000 0.000 14 -0.000 -0.000 0.000 0.000 15 -0.000 -0.000 0.000 0.000 16 -0.000 -0.000 0.000 0.000 17 -0.000 -0.000 0.000 0.000 18 -0.000 0.000 0.000 0.000 19 -0.000 -0.000 0.000 0.000 20 0.000 0.000 0.000 0.000 21 -0.000 -0.000 0.000 0.000 22 -0.000 0.000 0.000 0.000 23 -0.000 -0.000 0.000 0.000 24 -0.000 0.000 0.000 0.000 25 -0.000 0.000 0.000 0.000 26 -0.000 -0.000 0.000 0.000 27 -0.000 0.000 0.000 0.000 28 -0.000 -0.000 0.000 0.000 29 -0.000 0.000 0.000 0.000 30 -0.000 -0.000 0.000 0.000 31 -0.000 0.000 0.000 0.000 32 -0.000 -0.000 0.000 0.000 33 0.000 0.000 0.000 0.000 34 0.000 0.000 0.000 0.000 35 0.000 0.000 0.000 0.000 36 0.000 0.000 0.000 0.000 37 0.000 0.000 0.000 0.000 38 0.000 0.000 0.000 0.000 39 0.000 0.000 0.000 0.000 40 0.000 0.000 0.000 0.000 41 0.000 0.000 0.000 0.000 42 0.000 0.000 0.000 0.000 43 0.000 0.000 0.000 0.000 44 0.000 0.000 0.000 0.000 45 0.000 0.000 0.000 0.000 46 0.000 0.000 0.000 0.000 47 0.000 0.000 0.000 0.000 48 0.000 0.000 0.000 0.000 49 0.000 0.000 0.000 0.000 50 0.000 0.000 0.000 0.000 51 0.000 0.000 0.000 0.000 52 0.000 0.000 0.000 0.000 53 0.000 0.000 0.000 0.000 54 0.000 0.000 0.000 0.000 55 0.000 0.000 0.000 0.000 56 0.000 0.000 0.000 0.000 57 0.000 0.000 0.000 0.000 58 0.000 0.000 0.000 0.000 59 0.000 0.000 0.000 0.000 60 0.000 0.000 0.000 0.000 61 0.000 0.000 0.000 0.000 62 0.000 0.000 0.000 0.000 63 0.000 0.000 0.000 0.000 64 0.000 0.000 0.000 0.000 65 -0.000 -0.000 0.000 -0.000 66 -0.000 0.000 0.000 0.000 67 -0.000 -0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 0.000 69 0.000 0.000 -0.000 0.000 70 -0.000 -0.000 0.000 -0.000 71 0.000 0.000 0.000 0.000 72 0.000 0.000 0.000 0.000 73 -0.000 0.000 0.000 0.000 -------------------------------------------------- tot 0.00 0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 17502.676 User time (sec): 16734.762 System time (sec): 767.914 Elapsed time (sec): 17515.482 Maximum memory used (kb): 221264. Average memory used (kb): N/A Minor page faults: 320979 Major page faults: 0 Voluntary context switches: 7200