vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 06:06:20 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 2.80 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 1 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 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 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- 10 2.77 2 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 16 2.77 10 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 38 2.77 21 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 24 2.77 25 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 38 2.77 23 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 18 2.77 28 2.77 27 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 39 2.77 17 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 20 2.77 24 2.77 21 2.77 15 2.80 8 2.80 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 2.77 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 18 2.77 22 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 31 2.77 18 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 2.80 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 2.77 9 2.79 10 2.80 12 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 2.81 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 25 2.77 21 2.77 29 2.77 37 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.995 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.77 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 2.77 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 51 2.80 55 2.80 35 0.078 0.329 0.158- 24 2.76 22 2.77 44 2.77 39 2.77 51 2.77 46 2.77 34 2.77 36 2.77 33 2.77 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 21 2.77 38 2.77 42 2.77 39 2.77 48 2.77 31 2.78 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 21 2.77 22 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 2.79 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 42 2.78 34 2.78 62 2.78 45 2.79 53 2.79 49 2.80 44 0.829 0.328 0.157- 24 2.76 46 2.76 29 2.76 48 2.77 35 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 62 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.79 61 2.82 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 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 2.77 34 2.78 26 2.78 63 2.81 54 2.81 48 0.828 0.079 0.158- 32 2.77 44 2.77 40 2.77 42 2.77 47 2.77 46 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.411 0.235- 66 2.72 33 2.76 52 2.77 50 2.78 42 2.78 53 2.78 60 2.79 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 57 2.77 49 2.78 52 2.78 51 2.78 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 2.78 53 2.79 49 2.79 33 2.79 34 2.80 52 0.662 0.161 0.237- 54 2.76 59 2.77 56 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 51 2.79 43 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 55 2.78 57 2.78 44 2.80 35 2.80 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 44 2.78 49 2.79 42 2.79 41 2.80 62 2.80 61 0.411 0.912 0.237- 62 2.74 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 0.234- 66 2.14 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.78 53 2.79 60 2.80 49 2.81 63 0.162 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 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.535 0.412 0.322- 69 0.99 66 1.58 66 0.454 0.564 0.300- 69 0.98 65 1.58 62 2.14 49 2.72 67 0.248 0.506 0.328- 70 0.98 68 1.54 68 0.104 0.639 0.327- 70 0.97 67 1.54 69 0.442 0.496 0.318- 66 0.98 65 0.99 70 0.151 0.541 0.320- 68 0.97 67 0.98 71 0.600 0.361 0.380- 72 0.338 0.492 0.394- 73 0.479 0.430 0.410- 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) 0.660875460 0.663068420 0.000651620 0.411095600 0.913029630 0.000518010 0.411026950 0.663113460 0.000587750 0.160825190 0.913115770 0.000807440 0.910905610 0.412915210 0.000689910 0.911206090 0.162725370 0.001013260 0.661125640 0.412885680 0.000710290 0.161081950 0.163094290 0.000779760 0.910893110 0.913031410 0.000968400 0.910616390 0.663187300 0.000535160 0.660883680 0.912928850 0.000744840 0.160840260 0.663089730 0.000484110 0.661099430 0.162684120 0.000882280 0.411187290 0.412790330 0.000617030 0.411093740 0.162824960 0.000914510 0.161026490 0.412835100 0.000584820 0.744488260 0.745877320 0.079764940 0.744861340 0.495604650 0.079667590 0.494580330 0.746198540 0.079590830 0.994565010 0.495860190 0.079459100 0.494695540 0.995800250 0.079940840 0.244962810 0.246217930 0.079973940 0.244659200 0.996410420 0.079611950 0.995126260 0.245801100 0.079944060 0.494713770 0.495813040 0.079431320 0.244403890 0.745957100 0.079483750 0.244625090 0.495745640 0.079361060 0.994563090 0.745711860 0.079639130 0.744932630 0.245475440 0.079836540 0.744469270 0.995813850 0.080028580 0.494654660 0.245836070 0.079892600 0.994863470 0.995456090 0.080222670 0.328490320 0.328700810 0.157558790 0.077875010 0.578559370 0.156721360 0.078260230 0.328603850 0.157605680 0.828030770 0.578290260 0.157253960 0.578090210 0.078873120 0.157863870 0.577996390 0.828964320 0.157631920 0.327932800 0.079222630 0.157736480 0.827790700 0.829399970 0.157478580 0.578835830 0.578596120 0.156959100 0.579050020 0.328365710 0.157178330 0.328349540 0.578871630 0.156560050 0.829182270 0.327712930 0.157445770 0.327130930 0.830755880 0.156836850 0.078072210 0.078956970 0.157825250 0.078136700 0.828801290 0.157655460 0.828376540 0.078617940 0.157922990 0.411911270 0.411114740 0.235326170 0.411682260 0.160967800 0.237066900 0.159980820 0.411520510 0.235849190 0.661878280 0.161472320 0.236978440 0.161159540 0.662553040 0.235101660 0.911069080 0.912006570 0.237152970 0.909541130 0.662729990 0.235552150 0.661195680 0.912095070 0.237031910 0.161301960 0.161300220 0.237048520 0.910986470 0.411685720 0.236724880 0.911557290 0.161506700 0.237186240 0.663285490 0.411379450 0.235828680 0.411344820 0.912466540 0.236804100 0.411737250 0.664909300 0.234303850 0.161521270 0.912392930 0.236891750 0.661495040 0.662151800 0.236696990 0.534839790 0.412448550 0.321802770 0.454417370 0.563508580 0.299974040 0.248131910 0.506499760 0.328257210 0.104418470 0.639259320 0.327470010 0.442253970 0.496155980 0.318358510 0.151149750 0.540907480 0.319503940 0.600260640 0.360898170 0.379687090 0.337835250 0.491966820 0.393906070 0.478661360 0.430230180 0.409704840 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) 0.66087546 0.66306842 0.00065162 0.41109560 0.91302963 0.00051801 0.41102695 0.66311346 0.00058775 0.16082519 0.91311577 0.00080744 0.91090561 0.41291521 0.00068991 0.91120609 0.16272537 0.00101326 0.66112564 0.41288568 0.00071029 0.16108195 0.16309429 0.00077976 0.91089311 0.91303141 0.00096840 0.91061639 0.66318730 0.00053516 0.66088368 0.91292885 0.00074484 0.16084026 0.66308973 0.00048411 0.66109943 0.16268412 0.00088228 0.41118729 0.41279033 0.00061703 0.41109374 0.16282496 0.00091451 0.16102649 0.41283510 0.00058482 0.74448826 0.74587732 0.07976494 0.74486134 0.49560465 0.07966759 0.49458033 0.74619854 0.07959083 0.99456501 0.49586019 0.07945910 0.49469554 0.99580025 0.07994084 0.24496281 0.24621793 0.07997394 0.24465920 0.99641042 0.07961195 0.99512626 0.24580110 0.07994406 0.49471377 0.49581304 0.07943132 0.24440389 0.74595710 0.07948375 0.24462509 0.49574564 0.07936106 0.99456309 0.74571186 0.07963913 0.74493263 0.24547544 0.07983654 0.74446927 0.99581385 0.08002858 0.49465466 0.24583607 0.07989260 0.99486347 0.99545609 0.08022267 0.32849032 0.32870081 0.15755879 0.07787501 0.57855937 0.15672136 0.07826023 0.32860385 0.15760568 0.82803077 0.57829026 0.15725396 0.57809021 0.07887312 0.15786387 0.57799639 0.82896432 0.15763192 0.32793280 0.07922263 0.15773648 0.82779070 0.82939997 0.15747858 0.57883583 0.57859612 0.15695910 0.57905002 0.32836571 0.15717833 0.32834954 0.57887163 0.15656005 0.82918227 0.32771293 0.15744577 0.32713093 0.83075588 0.15683685 0.07807221 0.07895697 0.15782525 0.07813670 0.82880129 0.15765546 0.82837654 0.07861794 0.15792299 0.41191127 0.41111474 0.23532617 0.41168226 0.16096780 0.23706690 0.15998082 0.41152051 0.23584919 0.66187828 0.16147232 0.23697844 0.16115954 0.66255304 0.23510166 0.91106908 0.91200657 0.23715297 0.90954113 0.66272999 0.23555215 0.66119568 0.91209507 0.23703191 0.16130196 0.16130022 0.23704852 0.91098647 0.41168572 0.23672488 0.91155729 0.16150670 0.23718624 0.66328549 0.41137945 0.23582868 0.41134482 0.91246654 0.23680410 0.41173725 0.66490930 0.23430385 0.16152127 0.91239293 0.23689175 0.66149504 0.66215180 0.23669699 0.53483979 0.41244855 0.32180277 0.45441737 0.56350858 0.29997404 0.24813191 0.50649976 0.32825721 0.10441847 0.63925932 0.32747001 0.44225397 0.49615598 0.31835851 0.15114975 0.54090748 0.31950394 0.60026064 0.36089817 0.37968709 0.33783525 0.49196682 0.39390607 0.47866136 0.43023018 0.40970484 position of ions in cartesian coordinates (Angst): 11.00274566 6.36647560 0.01893113 9.61910884 8.76648726 0.01504944 8.23295012 6.36690805 0.01707556 6.84486357 8.76731434 0.02345808 12.38809309 3.96462044 0.02004355 11.00450980 1.56241357 0.02943765 9.61864407 3.96433690 0.02063564 2.69000424 1.56595577 0.02265391 15.16032327 8.76650435 0.02813436 13.77225716 6.36761703 0.01554769 12.38792541 8.76551962 0.02163940 5.45902399 6.36668021 0.01406456 8.23137383 1.56201751 0.02563236 6.84707423 3.96342140 0.01792621 5.46036671 1.56336979 0.02656872 4.07381487 3.96385126 0.01699043 12.38879927 7.16156827 2.31736389 11.00556173 4.75856611 2.31453563 9.61987594 7.16465247 2.31230557 13.77541770 4.76101968 2.30847850 11.00480767 9.56121239 2.32247420 4.08077455 2.36407043 2.32343584 8.23606245 9.56707096 2.31291916 12.39545035 2.36006822 2.32256775 8.23335607 4.76056697 2.30767142 6.84485658 7.16233428 2.30919464 5.46027448 4.75991983 2.30563020 15.16043646 7.15997960 2.31370880 9.61977354 2.35694138 2.31944404 13.77409920 9.56134297 2.32502326 6.84696608 2.36040398 2.32107272 16.54821121 9.55790792 2.33066205 5.46407529 3.15603281 4.57746285 4.07060688 5.55505887 4.55313349 2.68926204 3.15510184 4.57882512 12.38601629 5.55247500 4.56860681 6.84645696 0.75730314 4.58632616 11.00350928 7.95933113 4.57958746 4.07492449 0.76065897 4.58262518 13.77536859 7.96351404 4.57513256 9.62491266 5.55541173 4.56004041 8.24014779 3.15281533 4.56640957 6.84932371 5.55805705 4.54844705 11.00972015 3.14654764 4.57417935 8.23212066 7.97653285 4.55648875 1.30327267 0.75810822 4.58520416 5.46071159 7.95776579 4.58027135 9.61994167 0.75485302 4.58804374 6.84581238 3.94733316 6.83679280 5.45659650 1.54553820 6.88736521 4.05493427 3.95122917 6.85198780 8.23329131 1.55038236 6.88479523 5.45958870 6.36152716 6.83027025 15.15659308 8.75666432 6.88986575 13.75780079 6.36322615 6.84335807 12.38676251 8.75751405 6.88634866 2.68249814 1.54872994 6.88683122 12.38217396 3.95281544 6.87742870 11.00164788 1.55071247 6.89083232 9.63424039 3.94987478 6.85139193 9.61875046 8.76108073 6.87973023 8.25078030 6.38415087 6.80709194 6.84857392 8.76037396 6.88227668 11.00453365 6.35767464 6.87661843 8.21610238 3.96013978 9.34914660 8.16186074 5.41054817 8.71496935 5.55876916 4.86317590 9.53666365 4.70137863 6.13787166 9.51379359 7.65364063 4.76385972 9.24908254 4.67427518 5.19354288 9.28236004 8.65564983 3.46517693 11.03082570 6.47273842 4.72363735 11.44392136 7.69182936 4.13087075 11.90291374 -------------------------------------------------------------------------------------------------------- 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 4619 (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) : 0.4226757E+04 (-0.2538541E+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 240, dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem Tr[quadrupol] -14422.271028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003030 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65532231 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403536.62652388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81143766 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00004634 eigenvalues EBANDS = 2467.60615935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.75681735 eV energy without entropy = 4226.75677101 energy(sigma->0) = 4226.75680190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.4329827E+04 (-0.3926340E+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 240, dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem Tr[quadrupol] -14422.271028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003030 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65532231 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403536.62652388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81143766 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00091956 eigenvalues EBANDS = -1862.22194334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.07041213 eV energy without entropy = -103.07133168 energy(sigma->0) = -103.07071864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3239198E+03 (-0.3025604E+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 240, dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem Tr[quadrupol] -14422.271028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003030 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65532231 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403536.62652388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81143766 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00913837 eigenvalues EBANDS = -2186.14993273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.99018270 eV energy without entropy = -426.99932107 energy(sigma->0) = -426.99322883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10768 total energy-change (2. order) :-0.8521777E+01 (-0.8417128E+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 240, dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem Tr[quadrupol] -14422.271028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003030 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65532231 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403536.62652388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81143766 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01068697 eigenvalues EBANDS = -2194.67325864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.51196001 eV energy without entropy = -435.52264698 energy(sigma->0) = -435.51552234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.3038126E+00 (-0.3030466E+00) number of electron 674.0000008 magnetization 69.8704314 augmentation part 188.3383873 magnetization 53.6364697 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem Tr[quadrupol] -14422.271028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99811E+01 rms(broyden)= 0.99806E+01 rms(prec ) = 0.10058E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65532231 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403536.62652388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81143766 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01071310 eigenvalues EBANDS = -2194.97709739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.81577263 eV energy without entropy = -435.82648573 energy(sigma->0) = -435.81934367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.4637109E+02 (-0.1121209E+02) number of electron 674.0000009 magnetization 67.2400305 augmentation part 199.4320094 magnetization 50.5469313 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.839052 electrons x Angstroem Tr[quadrupol] -14409.553654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020596 eV added-field ion interaction 12.067532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73796E+01 rms(broyden)= 0.73789E+01 rms(prec ) = 0.79509E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8865 0.8865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.69922841 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -402703.27648813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41560147 PAW double counting = 52098.55152020 -50390.53789807 entropy T*S EENTRO = 0.00777774 eigenvalues EBANDS = -2908.76287577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.44468229 eV energy without entropy = -389.45246004 energy(sigma->0) = -389.44727488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11404 total energy-change (2. order) :-0.4337346E+03 (-0.4678031E+02) number of electron 674.0000007 magnetization 65.7458379 augmentation part 181.4720121 magnetization 46.3296009 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -6.682042 electrons x Angstroem Tr[quadrupol] -14428.503809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.306252 eV added-field ion interaction -96.103455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15144E+02 rms(broyden)= 0.15144E+02 rms(prec ) = 0.20474E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5909 1.0404 0.1414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1256.24258510 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403498.70374558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.92773731 PAW double counting = 55900.08433582 -54223.63199129 entropy T*S EENTRO = 0.00023035 eigenvalues EBANDS = -2398.55691844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -823.17931488 eV energy without entropy = -823.17954523 energy(sigma->0) = -823.17939166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9977 total energy-change (2. order) : 0.3267046E+03 (-0.1114748E+02) number of electron 674.0000009 magnetization 62.8561822 augmentation part 195.5186951 magnetization 50.8961590 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.686134 electrons x Angstroem Tr[quadrupol] -14425.457771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.083175 eV added-field ion interaction 39.342991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91634E+01 rms(broyden)= 0.91631E+01 rms(prec ) = 0.10262E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6177 1.3747 0.3158 0.1627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.91210846 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403298.80071812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.01538915 PAW double counting = 57849.49896096 -56197.40142484 entropy T*S EENTRO = -0.00448039 eigenvalues EBANDS = -2384.15298041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.47469332 eV energy without entropy = -496.47021293 energy(sigma->0) = -496.47319986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) : 0.6662298E+02 (-0.6680584E+01) number of electron 674.0000008 magnetization 59.9727286 augmentation part 199.3963417 magnetization 50.0451788 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.957322 electrons x Angstroem Tr[quadrupol] -14406.147907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026812 eV added-field ion interaction -28.050031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62380E+01 rms(broyden)= 0.62375E+01 rms(prec ) = 0.85752E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7168 1.7014 0.6812 0.3645 0.1201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.57544936 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -402684.81549124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.60302760 PAW double counting = 60697.91283705 -59076.37750610 entropy T*S EENTRO = 0.00002907 eigenvalues EBANDS = -2838.20851551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.85171790 eV energy without entropy = -429.85174697 energy(sigma->0) = -429.85172759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10336 total energy-change (2. order) : 0.5430303E+02 (-0.3910936E+01) number of electron 674.0000008 magnetization 57.7906671 augmentation part 200.0306495 magnetization 41.6267928 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.038571 electrons x Angstroem Tr[quadrupol] -14432.351051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.121580 eV added-field ion interaction -71.895932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30896E+01 rms(broyden)= 0.30894E+01 rms(prec ) = 0.43319E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7208 1.8265 0.6554 0.6554 0.3440 0.1226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1281.63478053 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403327.00214246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.79679130 PAW double counting = 61267.66944319 -59640.24064925 entropy T*S EENTRO = 0.01268302 eigenvalues EBANDS = -2107.87804834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.54869015 eV energy without entropy = -375.56137318 energy(sigma->0) = -375.55291783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10431 total energy-change (2. order) :-0.1494042E+02 (-0.2000886E+01) number of electron 674.0000009 magnetization 56.3576488 augmentation part 200.5217283 magnetization 40.5623530 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.069106 electrons x Angstroem Tr[quadrupol] -14438.895108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000140 eV added-field ion interaction -2.437203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45878E+01 rms(broyden)= 0.45870E+01 rms(prec ) = 0.61559E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7036 2.1518 0.6769 0.4923 0.4923 0.1230 0.2851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.21494995 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403398.55076392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.54113153 PAW double counting = 61883.04169121 -60259.35251728 entropy T*S EENTRO = -0.00129647 eigenvalues EBANDS = -2114.84075636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.48910949 eV energy without entropy = -390.48781302 energy(sigma->0) = -390.48867733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9959 total energy-change (2. order) : 0.1534649E+02 (-0.5373825E+00) number of electron 674.0000009 magnetization 55.4009728 augmentation part 200.7222011 magnetization 40.1454899 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.041845 electrons x Angstroem Tr[quadrupol] -14433.672120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 1.475790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27308E+01 rms(broyden)= 0.27307E+01 rms(prec ) = 0.34336E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6636 2.0117 0.6187 0.6187 0.4963 0.4963 0.1229 0.2807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.12803134 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403299.18215337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.04805190 PAW double counting = 62505.41773551 -60889.23873629 entropy T*S EENTRO = -0.00651567 eigenvalues EBANDS = -2194.76748338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.14261811 eV energy without entropy = -375.13610243 energy(sigma->0) = -375.14044621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10211 total energy-change (2. order) : 0.2109220E+01 (-0.2262467E+00) number of electron 674.0000009 magnetization 54.2776826 augmentation part 201.1928740 magnetization 38.1056535 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.295833 electrons x Angstroem Tr[quadrupol] -14428.263691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002560 eV added-field ion interaction 12.198683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20001E+01 rms(broyden)= 0.20001E+01 rms(prec ) = 0.25801E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6430 2.0628 0.6455 0.6455 0.5659 0.1230 0.4194 0.4194 0.2623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.84841517 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403159.67613839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.78448044 PAW double counting = 62241.20490827 -60622.74198706 entropy T*S EENTRO = -0.00151840 eigenvalues EBANDS = -2344.91001044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.03339854 eV energy without entropy = -373.03188015 energy(sigma->0) = -373.03289241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10260 total energy-change (2. order) :-0.1772503E+01 (-0.1600742E+00) number of electron 674.0000009 magnetization 52.5189023 augmentation part 201.1029348 magnetization 36.6744295 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.375937 electrons x Angstroem Tr[quadrupol] -14424.138418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004135 eV added-field ion interaction 14.380118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13200E+01 rms(broyden)= 0.13199E+01 rms(prec ) = 0.14460E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6389 2.1090 0.7846 0.7846 0.5400 0.4331 0.4331 0.1230 0.2932 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.02827605 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403082.64384806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.50563420 PAW double counting = 62367.72231064 -60750.32142201 entropy T*S EENTRO = -0.00949736 eigenvalues EBANDS = -2421.54580711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.80590179 eV energy without entropy = -374.79640443 energy(sigma->0) = -374.80273600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10496 total energy-change (2. order) :-0.5203580E+01 (-0.1379312E+00) number of electron 674.0000009 magnetization 50.5704156 augmentation part 201.1090434 magnetization 35.4412067 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.426652 electrons x Angstroem Tr[quadrupol] -14420.067757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005325 eV added-field ion interaction 9.955169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14695E+01 rms(broyden)= 0.14694E+01 rms(prec ) = 0.17142E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6637 2.0520 0.8652 0.8652 0.6687 0.6687 0.4584 0.4584 0.1230 0.2577 0.2199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.60213575 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403021.57784749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.77839658 PAW double counting = 62538.01974855 -60921.69691687 entropy T*S EENTRO = -0.01772458 eigenvalues EBANDS = -2478.57572521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.00948140 eV energy without entropy = -379.99175682 energy(sigma->0) = -380.00357321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10745 total energy-change (2. order) :-0.3651597E+01 (-0.1699405E+00) number of electron 674.0000009 magnetization 48.5141330 augmentation part 200.7505896 magnetization 32.8641984 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.218229 electrons x Angstroem Tr[quadrupol] -14421.795406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001393 eV added-field ion interaction 10.952053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12485E+01 rms(broyden)= 0.12484E+01 rms(prec ) = 0.14906E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6903 2.0923 1.0475 1.0475 0.7239 0.7239 0.6154 0.3656 0.3656 0.1230 0.2869 0.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.60295232 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403075.83535125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.61196369 PAW double counting = 62455.19566025 -60835.98498620 entropy T*S EENTRO = -0.00795095 eigenvalues EBANDS = -2429.70181810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66107839 eV energy without entropy = -383.65312744 energy(sigma->0) = -383.65842808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10817 total energy-change (2. order) :-0.3654563E+01 (-0.1457074E+00) number of electron 674.0000009 magnetization 45.8086137 augmentation part 200.3569662 magnetization 30.5720481 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.084819 electrons x Angstroem Tr[quadrupol] -14423.764722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000210 eV added-field ion interaction 2.232177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10438E+01 rms(broyden)= 0.10438E+01 rms(prec ) = 0.12537E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7195 2.2190 1.3042 1.3042 0.7077 0.7077 0.7395 0.3920 0.3920 0.1230 0.2921 0.2560 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.88425862 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403149.31501633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.02189516 PAW double counting = 62445.31833082 -60824.64006509 entropy T*S EENTRO = -0.00633452 eigenvalues EBANDS = -2350.03716167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.31564115 eV energy without entropy = -387.30930664 energy(sigma->0) = -387.31352965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11082 total energy-change (2. order) :-0.4592271E+01 (-0.1389874E+00) number of electron 674.0000009 magnetization 43.5637016 augmentation part 200.1773072 magnetization 28.9242480 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.073416 electrons x Angstroem Tr[quadrupol] -14425.130956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000158 eV added-field ion interaction -3.465424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94516E+00 rms(broyden)= 0.94515E+00 rms(prec ) = 0.11919E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7216 2.0364 2.0364 1.0631 0.7174 0.7174 0.7180 0.4341 0.4341 0.1230 0.3775 0.2644 0.2644 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.18671060 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403195.34155111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.80720182 PAW double counting = 62448.12716634 -60827.11411828 entropy T*S EENTRO = -0.00547644 eigenvalues EBANDS = -2300.02629663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.90791183 eV energy without entropy = -391.90243539 energy(sigma->0) = -391.90608635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10977 total energy-change (2. order) :-0.3026452E+01 (-0.9960144E-01) number of electron 674.0000009 magnetization 41.5831821 augmentation part 200.2163307 magnetization 27.8577996 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.083985 electrons x Angstroem Tr[quadrupol] -14425.171368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000206 eV added-field ion interaction -4.465454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76748E+00 rms(broyden)= 0.76746E+00 rms(prec ) = 0.94095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7230 2.1574 2.1574 0.7686 0.7686 0.8386 0.8386 0.5148 0.5148 0.3681 0.3681 0.1230 0.2803 0.2297 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.18663187 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403190.89744760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.53252615 PAW double counting = 62369.76144014 -60748.45560132 entropy T*S EENTRO = -0.00880298 eigenvalues EBANDS = -2304.51156227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.93436414 eV energy without entropy = -394.92556116 energy(sigma->0) = -394.93142982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10847 total energy-change (2. order) :-0.2663334E+01 (-0.6264301E-01) number of electron 674.0000009 magnetization 40.0527011 augmentation part 200.3424806 magnetization 27.1494181 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.008125 electrons x Angstroem Tr[quadrupol] -14424.634062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.431991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69357E+00 rms(broyden)= 0.69357E+00 rms(prec ) = 0.81094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7208 2.4755 1.8891 0.8252 0.8252 0.8878 0.8878 0.5857 0.5857 0.3744 0.3744 0.1230 0.2828 0.2503 0.2503 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.22029960 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403167.16828832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.41392774 PAW double counting = 62290.21638051 -60668.77355430 entropy T*S EENTRO = -0.01644597 eigenvalues EBANDS = -2332.94846900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.59769789 eV energy without entropy = -397.58125192 energy(sigma->0) = -397.59221590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10660 total energy-change (2. order) :-0.1730577E+01 (-0.3504454E-01) number of electron 674.0000009 magnetization 37.6461176 augmentation part 200.3981797 magnetization 25.4405255 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.046838 electrons x Angstroem Tr[quadrupol] -14424.230421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction 2.630117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69233E+00 rms(broyden)= 0.69233E+00 rms(prec ) = 0.80816E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7409 2.7095 1.7697 1.0348 1.0348 0.7336 0.7336 0.8019 0.8019 0.4130 0.4130 0.1230 0.3458 0.2790 0.2559 0.1936 0.2110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.28234574 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403152.40731229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.12557758 PAW double counting = 62257.51310193 -60636.11517482 entropy T*S EENTRO = -0.01712158 eigenvalues EBANDS = -2351.16814356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.32827514 eV energy without entropy = -399.31115356 energy(sigma->0) = -399.32256795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11513 total energy-change (2. order) :-0.2102550E+01 (-0.6025692E-01) number of electron 674.0000009 magnetization 33.0233763 augmentation part 200.4226263 magnetization 21.6926979 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.089633 electrons x Angstroem Tr[quadrupol] -14423.922236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction 5.033210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76390E+00 rms(broyden)= 0.76390E+00 rms(prec ) = 0.90346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8134 3.1120 2.2740 1.4183 1.4183 0.7458 0.7458 0.6539 0.6539 0.6219 0.4023 0.4023 0.1230 0.3414 0.2773 0.2434 0.1945 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.68526738 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403142.97389964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.69146197 PAW double counting = 62215.07350836 -60593.59885220 entropy T*S EENTRO = -0.01203059 eigenvalues EBANDS = -2363.75473254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.43082539 eV energy without entropy = -401.41879480 energy(sigma->0) = -401.42681520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12731 total energy-change (2. order) :-0.3111609E+01 (-0.1648809E+00) number of electron 674.0000009 magnetization 27.8222044 augmentation part 200.2854119 magnetization 18.2273224 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.031136 electrons x Angstroem Tr[quadrupol] -14424.850206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.562574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61501E+00 rms(broyden)= 0.61500E+00 rms(prec ) = 0.69445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9286 5.0495 2.2992 1.5807 1.5807 0.7658 0.7658 0.7229 0.6334 0.6334 0.5561 0.3924 0.3924 0.1230 0.3063 0.2759 0.2438 0.1939 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.21483802 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403163.44836918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.61769180 PAW double counting = 62057.09539328 -60434.19972730 entropy T*S EENTRO = -0.01625264 eigenvalues EBANDS = -2342.26446062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.54243477 eV energy without entropy = -404.52618213 energy(sigma->0) = -404.53701723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12883 total energy-change (2. order) :-0.3430091E+01 (-0.1468633E+00) number of electron 674.0000009 magnetization 25.6055939 augmentation part 200.1437147 magnetization 18.0359436 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.055751 electrons x Angstroem Tr[quadrupol] -14426.601194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction -1.467205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51123E+00 rms(broyden)= 0.51122E+00 rms(prec ) = 0.53239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9263 5.6053 2.3025 1.6123 1.6123 0.7718 0.7718 0.6555 0.6555 0.6293 0.6293 0.3923 0.3923 0.1230 0.2939 0.2809 0.2501 0.2277 0.1942 0.2001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.18499700 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403194.91848456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.96301917 PAW double counting = 61931.83675907 -60308.08750474 entropy T*S EENTRO = -0.02342614 eigenvalues EBANDS = -2309.38633773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.97252607 eV energy without entropy = -407.94909993 energy(sigma->0) = -407.96471736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11306 total energy-change (2. order) :-0.1707733E+01 (-0.2604132E-01) number of electron 674.0000009 magnetization 24.9264556 augmentation part 200.0963417 magnetization 18.3664183 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.159888 electrons x Angstroem Tr[quadrupol] -14427.476889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000748 eV added-field ion interaction -5.638897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48801E+00 rms(broyden)= 0.48801E+00 rms(prec ) = 0.50026E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8845 5.6313 2.3092 1.6180 1.6180 0.7726 0.7726 0.6599 0.6599 0.6222 0.6222 0.3919 0.3919 0.1230 0.2856 0.2856 0.2502 0.2218 0.1943 0.2008 0.0599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.01264766 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403210.44524995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.47394204 PAW double counting = 61891.86047285 -60267.95815369 entropy T*S EENTRO = -0.02870554 eigenvalues EBANDS = -2290.05366457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.68025935 eV energy without entropy = -409.65155381 energy(sigma->0) = -409.67069084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10496 total energy-change (2. order) :-0.5027586E+00 (-0.3724415E-02) number of electron 674.0000009 magnetization 24.9361771 augmentation part 200.0853411 magnetization 18.7168623 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.208276 electrons x Angstroem Tr[quadrupol] -14427.761896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001269 eV added-field ion interaction -8.588269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48482E+00 rms(broyden)= 0.48482E+00 rms(prec ) = 0.49702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8717 5.5460 2.2652 1.5941 1.5941 0.7714 0.7714 0.5175 0.6465 0.6465 0.6553 0.6553 0.3969 0.3969 0.1230 0.3199 0.3199 0.2746 0.2424 0.1941 0.2003 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.06275485 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403216.17009570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.03096245 PAW double counting = 61879.74631335 -60255.79773847 entropy T*S EENTRO = -0.02934527 eigenvalues EBANDS = -2281.48432098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.18301791 eV energy without entropy = -410.15367263 energy(sigma->0) = -410.17323615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11328 total energy-change (2. order) : 0.1233031E-01 (-0.7530168E-03) number of electron 674.0000009 magnetization 24.9393996 augmentation part 200.0841518 magnetization 18.7195056 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.212676 electrons x Angstroem Tr[quadrupol] -14427.757965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001323 eV added-field ion interaction -9.404247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48639E+00 rms(broyden)= 0.48639E+00 rms(prec ) = 0.49954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8322 5.5476 2.2627 1.5945 1.5945 0.7712 0.7712 0.5117 0.6454 0.6454 0.6554 0.6554 0.3969 0.3969 0.1230 0.3203 0.3203 0.2746 0.2424 0.1941 0.2003 0.1756 0.0084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.24672198 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403216.08592564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.04371870 PAW double counting = 61879.95044638 -60256.00495848 entropy T*S EENTRO = -0.02931538 eigenvalues EBANDS = -2280.74982702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.17068760 eV energy without entropy = -410.14137222 energy(sigma->0) = -410.16091581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10529 total energy-change (2. order) :-0.2575032E-02 (-0.1363693E-03) number of electron 674.0000009 magnetization 24.7317479 augmentation part 200.0783658 magnetization 18.5124827 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.220100 electrons x Angstroem Tr[quadrupol] -14427.756963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001417 eV added-field ion interaction -9.732540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49420E+00 rms(broyden)= 0.49420E+00 rms(prec ) = 0.51150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8035 5.5428 2.2614 1.5949 1.5949 0.7712 0.7712 0.5415 0.6460 0.6460 0.6548 0.6548 0.3965 0.3965 0.1230 0.3187 0.3187 0.2746 0.2424 0.1942 0.2004 0.1787 0.0794 0.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.91833528 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403216.96691849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.05808760 PAW double counting = 61881.74819533 -60257.81015459 entropy T*S EENTRO = -0.02913372 eigenvalues EBANDS = -2279.55012591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.17326263 eV energy without entropy = -410.14412891 energy(sigma->0) = -410.16355139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13338 total energy-change (2. order) : 0.6102262E-02 (-0.1432514E-02) number of electron 674.0000009 magnetization 24.5740173 augmentation part 200.0568222 magnetization 18.3257168 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.274568 electrons x Angstroem Tr[quadrupol] -14427.896430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002206 eV added-field ion interaction -12.141062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51362E+00 rms(broyden)= 0.51362E+00 rms(prec ) = 0.54887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8457 5.7192 2.1944 1.5823 1.5823 0.8894 0.8894 0.7701 0.7701 0.6890 0.6890 0.6020 0.6020 0.3963 0.3963 0.3767 0.3767 0.1230 0.3046 0.2735 0.2429 0.1939 0.1994 0.2168 0.2168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.50902539 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403225.64835536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.18824223 PAW double counting = 61879.14136644 -60255.18730908 entropy T*S EENTRO = -0.02790145 eigenvalues EBANDS = -2268.60068040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.16716037 eV energy without entropy = -410.13925892 energy(sigma->0) = -410.15785988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16563 total energy-change (2. order) : 0.2052665E+00 (-0.9270239E-02) number of electron 674.0000009 magnetization 24.5147686 augmentation part 199.9575529 magnetization 18.1803813 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.398394 electrons x Angstroem Tr[quadrupol] -14428.390478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004643 eV added-field ion interaction -17.616488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65787E+00 rms(broyden)= 0.65786E+00 rms(prec ) = 0.75935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8358 5.7566 2.1860 1.5814 1.5814 1.0779 1.0779 0.7687 0.7687 0.6786 0.6786 0.5982 0.5982 0.4220 0.4220 0.3892 0.3892 0.1230 0.3049 0.2739 0.2429 0.1939 0.1993 0.2202 0.2202 0.1426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.03116119 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403251.89600499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.64936895 PAW double counting = 61912.82261605 -60289.22317605 entropy T*S EENTRO = -0.02501653 eigenvalues EBANDS = -2236.77929436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.96189389 eV energy without entropy = -409.93687736 energy(sigma->0) = -409.95355504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16366 total energy-change (2. order) : 0.8238671E+00 (-0.1001556E-01) number of electron 674.0000009 magnetization 24.2474872 augmentation part 199.5831478 magnetization 16.9738745 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.489257 electrons x Angstroem Tr[quadrupol] -14428.775325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007003 eV added-field ion interaction -21.634308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92749E+00 rms(broyden)= 0.92636E+00 rms(prec ) = 0.11089E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8100 5.8100 2.1653 1.5756 1.5756 1.0978 1.0978 0.7690 0.7690 0.6934 0.6934 0.5864 0.5864 0.4367 0.4367 0.3915 0.3915 0.1230 0.3048 0.2742 0.2429 0.2182 0.2182 0.1939 0.1992 0.1702 0.0407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.01098182 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403272.38212662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.70608317 PAW double counting = 61939.11112976 -60315.81005782 entropy T*S EENTRO = -0.02191186 eigenvalues EBANDS = -2212.21057708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.13802678 eV energy without entropy = -409.11611491 energy(sigma->0) = -409.13072282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13234 total energy-change (2. order) : 0.6424427E+00 (-0.2938216E-02) number of electron 674.0000009 magnetization 24.0659889 augmentation part 199.1885338 magnetization 17.8061155 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.510755 electrons x Angstroem Tr[quadrupol] -14429.124304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007632 eV added-field ion interaction -22.584934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10829E+01 rms(broyden)= 0.10817E+01 rms(prec ) = 0.13319E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7873 6.0230 2.1503 1.5530 1.5530 1.0634 1.0634 0.7703 0.7703 0.6793 0.6793 0.5973 0.5973 0.4317 0.4317 0.3923 0.3923 0.1230 0.3038 0.2748 0.2427 0.2186 0.2186 0.1939 0.1992 0.1775 0.0790 0.0790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.05972665 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403280.86258070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.42009703 PAW double counting = 61941.92969467 -60318.68275225 entropy T*S EENTRO = -0.02510104 eigenvalues EBANDS = -2202.79312027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.49558406 eV energy without entropy = -408.47048302 energy(sigma->0) = -408.48721705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15110 total energy-change (2. order) :-0.2570122E+00 (-0.7739857E-02) number of electron 674.0000009 magnetization 24.2877352 augmentation part 199.1667348 magnetization 18.1055021 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.505213 electrons x Angstroem Tr[quadrupol] -14429.489574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007467 eV added-field ion interaction -22.339874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10606E+01 rms(broyden)= 0.10606E+01 rms(prec ) = 0.12792E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7667 6.0042 2.1494 1.5426 1.5426 1.0423 1.0423 0.7706 0.7706 0.6833 0.6833 0.5957 0.5957 0.4349 0.4349 0.3924 0.3924 0.1740 0.1740 0.1230 0.3043 0.2745 0.2428 0.2176 0.2176 0.1939 0.1991 0.1769 0.0934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.30495097 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403287.18045856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.40963286 PAW double counting = 61935.16809246 -60311.81450741 entropy T*S EENTRO = -0.02834015 eigenvalues EBANDS = -2197.07041825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.75259623 eV energy without entropy = -408.72425608 energy(sigma->0) = -408.74314951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10958 total energy-change (2. order) :-0.2013238E+00 (-0.3556963E-03) number of electron 674.0000009 magnetization 25.1010714 augmentation part 199.1637986 magnetization 18.8236474 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.513034 electrons x Angstroem Tr[quadrupol] -14429.552667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007700 eV added-field ion interaction -22.685682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10665E+01 rms(broyden)= 0.10665E+01 rms(prec ) = 0.12870E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7986 6.1706 2.1678 1.5214 1.5138 1.5138 0.8028 0.8028 0.7744 0.7744 0.6925 0.6925 0.5497 0.5497 0.5675 0.5675 0.2435 0.3979 0.3979 0.1230 0.2992 0.2797 0.2520 0.2520 0.2424 0.2185 0.2185 0.1939 0.1996 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.95890994 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403289.26900296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.31039121 PAW double counting = 61935.57279755 -60312.21711970 entropy T*S EENTRO = -0.02851331 eigenvalues EBANDS = -2194.73983463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.95392004 eV energy without entropy = -408.92540673 energy(sigma->0) = -408.94441561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16487 total energy-change (2. order) :-0.8724112E+00 (-0.1260118E-01) number of electron 674.0000009 magnetization 26.6330149 augmentation part 199.1530523 magnetization 19.9739597 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.570518 electrons x Angstroem Tr[quadrupol] -14430.156810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009522 eV added-field ion interaction -25.227568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10808E+01 rms(broyden)= 0.10808E+01 rms(prec ) = 0.12942E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8395 6.4597 2.8023 2.2074 1.5002 1.5002 0.8024 0.8024 0.7815 0.7815 0.6923 0.6923 0.6040 0.6040 0.6447 0.5003 0.2372 0.3979 0.3979 0.3033 0.3033 0.1230 0.2999 0.2765 0.2187 0.2187 0.2424 0.2204 0.1939 0.2000 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.41520230 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403304.03850664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.09239602 PAW double counting = 61915.90913644 -60292.41403612 entropy T*S EENTRO = -0.02970863 eigenvalues EBANDS = -2178.21926651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.82633128 eV energy without entropy = -409.79662265 energy(sigma->0) = -409.81642841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17793 total energy-change (2. order) :-0.2045936E+01 (-0.7891369E-01) number of electron 674.0000009 magnetization 29.1628271 augmentation part 199.1414988 magnetization 21.7576020 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.759066 electrons x Angstroem Tr[quadrupol] -14430.654614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016856 eV added-field ion interaction -63.006988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11512E+01 rms(broyden)= 0.11512E+01 rms(prec ) = 0.13460E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8956 6.7910 4.4914 2.2808 1.5164 1.5164 0.7851 0.7851 0.7943 0.7943 0.7181 0.7181 0.6579 0.6579 0.6835 0.2366 0.4177 0.4177 0.3853 0.3853 0.1230 0.3265 0.3265 0.2604 0.2604 0.2422 0.2210 0.2210 0.1999 0.1939 0.1787 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.62844837 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403343.37119102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.40656877 PAW double counting = 61861.02977097 -60237.22195307 entropy T*S EENTRO = -0.02703141 eigenvalues EBANDS = -2102.77533129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.87226681 eV energy without entropy = -411.84523540 energy(sigma->0) = -411.86325634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17904 total energy-change (2. order) : 0.2306755E+01 (-0.9977469E+00) number of electron 674.0000009 magnetization 29.4393546 augmentation part 199.5565573 magnetization 20.0341694 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -1.035685 electrons x Angstroem Tr[quadrupol] -14434.094040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031381 eV added-field ion interaction -64.337300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91554E+00 rms(broyden)= 0.91481E+00 rms(prec ) = 0.10125E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8678 6.7903 4.4941 2.2809 1.5166 1.5166 0.7852 0.7852 0.7943 0.7943 0.7179 0.7179 0.6579 0.6579 0.6839 0.2366 0.4176 0.4176 0.3854 0.3854 0.3266 0.3266 0.1230 0.2603 0.2603 0.2422 0.2210 0.2210 0.1999 0.1939 0.1788 0.1788 0.0022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.28361178 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403412.57052439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.08814879 PAW double counting = 61793.27289375 -60169.07740612 entropy T*S EENTRO = -0.01361893 eigenvalues EBANDS = -2031.00706892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56551216 eV energy without entropy = -409.55189324 energy(sigma->0) = -409.56097252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15155 total energy-change (2. order) : 0.1749672E+00 (-0.4907522E-01) number of electron 674.0000009 magnetization 28.8132415 augmentation part 199.5361557 magnetization 19.3070592 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -1.048031 electrons x Angstroem Tr[quadrupol] -14434.840373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032133 eV added-field ion interaction -55.723411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99611E+00 rms(broyden)= 0.99608E+00 rms(prec ) = 0.10826E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8431 6.7712 4.5087 2.2800 1.5176 1.5176 0.7856 0.7856 0.7945 0.7945 0.7200 0.7200 0.6588 0.6588 0.6806 0.2366 0.4206 0.4206 0.3864 0.3864 0.3250 0.3250 0.1230 0.2612 0.2612 0.2421 0.2209 0.2209 0.1939 0.1999 0.1788 0.1788 0.0236 0.0230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.89674814 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403420.94915610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.03718790 PAW double counting = 61787.98757233 -60163.77443512 entropy T*S EENTRO = -0.01254409 eigenvalues EBANDS = -2031.03436991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.39054500 eV energy without entropy = -409.37800092 energy(sigma->0) = -409.38636364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14235 total energy-change (2. order) :-0.5777117E+00 (-0.5559853E-02) number of electron 674.0000009 magnetization 28.8015082 augmentation part 199.5436553 magnetization 19.5054390 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -1.005260 electrons x Angstroem Tr[quadrupol] -14434.961889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029564 eV added-field ion interaction -47.450612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95487E+00 rms(broyden)= 0.95487E+00 rms(prec ) = 0.10357E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8341 6.7914 4.5543 2.2574 1.5185 1.5185 0.7847 0.7847 0.7923 0.7923 0.7145 0.7145 0.6531 0.6531 0.6888 0.2365 0.4323 0.4323 0.3894 0.3894 0.2097 0.2097 0.3226 0.3226 0.1230 0.2614 0.2614 0.2419 0.2211 0.2211 0.1999 0.1939 0.1800 0.1800 0.1138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.17211678 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403414.31768200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.52539602 PAW double counting = 61783.45295274 -60159.07491735 entropy T*S EENTRO = -0.01381066 eigenvalues EBANDS = -2046.17076409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.96825670 eV energy without entropy = -409.95444604 energy(sigma->0) = -409.96365315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13674 total energy-change (2. order) :-0.4396637E-01 (-0.2916911E-02) number of electron 674.0000009 magnetization 30.5034465 augmentation part 199.5452466 magnetization 21.2167414 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.957698 electrons x Angstroem Tr[quadrupol] -14434.715726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026833 eV added-field ion interaction -42.348165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92028E+00 rms(broyden)= 0.92028E+00 rms(prec ) = 0.10042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8759 7.0264 5.6428 2.2294 1.5270 1.5270 0.7775 0.7775 0.7908 0.7908 0.7641 0.7641 0.5078 0.5078 0.6553 0.6553 0.6387 0.2365 0.4462 0.4462 0.3926 0.3926 0.1230 0.3188 0.3188 0.2787 0.2787 0.2429 0.2218 0.2218 0.2113 0.2113 0.1998 0.1939 0.1780 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.27729464 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403404.98975115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.43514271 PAW double counting = 61808.78942053 -60184.33568157 entropy T*S EENTRO = -0.01359688 eigenvalues EBANDS = -2060.63350322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.01222308 eV energy without entropy = -409.99862619 energy(sigma->0) = -410.00769078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16666 total energy-change (2. order) : 0.2287195E+01 (-0.8087414E-01) number of electron 674.0000009 magnetization 29.7227181 augmentation part 199.5508932 magnetization 19.8230716 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.007509 electrons x Angstroem Tr[quadrupol] -14435.351871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029697 eV added-field ion interaction -44.550757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98774E+00 rms(broyden)= 0.98774E+00 rms(prec ) = 0.10666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8510 7.0525 5.3362 2.2272 1.5291 1.5291 0.7742 0.7742 0.7911 0.7911 0.7671 0.7671 0.6563 0.6563 0.4607 0.4607 0.6415 0.3016 0.2365 0.4586 0.4586 0.3951 0.3951 0.1230 0.3142 0.3142 0.2970 0.2801 0.2225 0.2225 0.2435 0.2140 0.2140 0.1939 0.1997 0.1787 0.1580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.07183904 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403420.80971488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.24843177 PAW double counting = 61838.99095202 -60214.26071421 entropy T*S EENTRO = -0.00767972 eigenvalues EBANDS = -2042.41659408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.72502820 eV energy without entropy = -407.71734848 energy(sigma->0) = -407.72246830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13498 total energy-change (2. order) :-0.9164341E+00 (-0.9420650E-02) number of electron 674.0000009 magnetization 26.3475057 augmentation part 199.5398381 magnetization 16.6987362 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.008678 electrons x Angstroem Tr[quadrupol] -14435.266151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029766 eV added-field ion interaction -44.602449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97176E+00 rms(broyden)= 0.97176E+00 rms(prec ) = 0.10547E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8429 7.5314 3.2022 2.2165 1.8075 1.5370 1.5370 0.7493 0.7493 0.7909 0.7909 0.6307 0.6307 0.7817 0.7817 0.6518 0.6518 0.6499 0.2365 0.4765 0.4765 0.4003 0.4003 0.3765 0.1230 0.3006 0.3006 0.2832 0.2832 0.2224 0.2224 0.2433 0.2111 0.2111 0.1939 0.1995 0.1786 0.1565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.02007792 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403418.69912977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.54226319 PAW double counting = 61827.32674190 -60202.73651961 entropy T*S EENTRO = -0.00944463 eigenvalues EBANDS = -2044.54390319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.64146232 eV energy without entropy = -408.63201769 energy(sigma->0) = -408.63831411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17046 total energy-change (2. order) :-0.2307879E+01 (-0.8464763E-01) number of electron 674.0000009 magnetization 23.0205566 augmentation part 199.5428274 magnetization 14.6598541 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.014111 electrons x Angstroem Tr[quadrupol] -14435.224606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030087 eV added-field ion interaction -44.842695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92581E+00 rms(broyden)= 0.92580E+00 rms(prec ) = 0.10114E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8566 7.9278 2.7788 2.7788 2.2011 1.5377 1.5377 0.7390 0.7390 0.7921 0.7921 0.7178 0.7178 0.7735 0.7735 0.6475 0.6475 0.6461 0.4820 0.4820 0.2365 0.4026 0.4026 0.4025 0.3099 0.3099 0.1230 0.3023 0.2219 0.2219 0.2643 0.2558 0.2424 0.2067 0.2067 0.1996 0.1939 0.1782 0.1570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.77951027 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403407.40299346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.64603266 PAW double counting = 61757.31407214 -60132.92171854 entropy T*S EENTRO = -0.02357885 eigenvalues EBANDS = -2055.79911707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.94934100 eV energy without entropy = -410.92576215 energy(sigma->0) = -410.94148138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17219 total energy-change (2. order) :-0.1988044E+01 (-0.1364843E+00) number of electron 674.0000009 magnetization 20.9433897 augmentation part 199.5503012 magnetization 14.2518764 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.961643 electrons x Angstroem Tr[quadrupol] -14434.722069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027054 eV added-field ion interaction -42.522633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90808E+00 rms(broyden)= 0.90806E+00 rms(prec ) = 0.99004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8506 8.0313 2.9455 2.9455 2.2010 1.5357 1.5357 0.7368 0.7368 0.7499 0.7499 0.7931 0.7931 0.7690 0.7690 0.6477 0.6477 0.6338 0.2365 0.4727 0.4727 0.4052 0.4052 0.3991 0.3176 0.3176 0.3061 0.1230 0.2643 0.2643 0.2216 0.2216 0.2430 0.2077 0.2077 0.1939 0.1997 0.1778 0.1578 0.1357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.10260524 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403383.90431679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.00490278 PAW double counting = 61698.08417640 -60073.88849120 entropy T*S EENTRO = -0.03264120 eigenvalues EBANDS = -2081.76207257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.93738548 eV energy without entropy = -412.90474428 energy(sigma->0) = -412.92650508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16096 total energy-change (2. order) :-0.8587727E+00 (-0.4405005E-01) number of electron 674.0000009 magnetization 22.3014825 augmentation part 199.3351537 magnetization 17.2869133 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.934710 electrons x Angstroem Tr[quadrupol] -14434.424731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025560 eV added-field ion interaction -41.331661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11339E+01 rms(broyden)= 0.11337E+01 rms(prec ) = 0.12501E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8377 8.0963 3.3047 2.1727 1.5416 1.5416 1.3547 1.3547 0.7427 0.7427 0.7900 0.7900 0.6919 0.6919 0.8102 0.8102 0.6372 0.6372 0.6719 0.5160 0.5160 0.2365 0.3982 0.3982 0.4084 0.3225 0.3225 0.1230 0.3158 0.2795 0.2795 0.2220 0.2220 0.2430 0.2094 0.2094 0.1996 0.1939 0.1764 0.1764 0.1566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.29507101 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403370.73926800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.32524472 PAW double counting = 61653.86359036 -60029.84271172 entropy T*S EENTRO = -0.03794599 eigenvalues EBANDS = -2096.11859038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.79615813 eV energy without entropy = -413.75821214 energy(sigma->0) = -413.78350947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14950 total energy-change (2. order) :-0.9994162E-01 (-0.2681995E-01) number of electron 674.0000009 magnetization 25.7878191 augmentation part 199.1446965 magnetization 20.2436124 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.944395 electrons x Angstroem Tr[quadrupol] -14434.631862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026093 eV added-field ion interaction -41.759938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12198E+01 rms(broyden)= 0.12195E+01 rms(prec ) = 0.13718E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9358 8.5552 6.7947 2.1456 1.6531 1.6531 1.3781 1.3781 0.9786 0.9786 0.7395 0.7395 0.7755 0.7755 0.6668 0.6668 0.6708 0.6033 0.6033 0.5543 0.5543 0.2365 0.4876 0.4341 0.3953 0.3953 0.3160 0.3160 0.1230 0.2735 0.2735 0.2222 0.2222 0.2555 0.2420 0.2075 0.2075 0.1939 0.1996 0.1786 0.1567 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.86626240 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403378.18187789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.62304523 PAW double counting = 61707.22662175 -60083.13061010 entropy T*S EENTRO = -0.03467777 eigenvalues EBANDS = -2088.72331522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.89609975 eV energy without entropy = -413.86142198 energy(sigma->0) = -413.88454049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17858 total energy-change (2. order) : 0.1667706E+01 (-0.2495827E+00) number of electron 674.0000009 magnetization 29.3187859 augmentation part 199.6370170 magnetization 20.6333220 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.063517 electrons x Angstroem Tr[quadrupol] -14436.633861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033090 eV added-field ion interaction -47.027362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78539E+00 rms(broyden)= 0.78468E+00 rms(prec ) = 0.85252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0450 9.6327 10.2126 2.1434 1.7681 1.7681 1.3324 1.3324 1.2007 1.2007 0.7383 0.7383 0.7743 0.7743 0.6401 0.6401 0.6189 0.6189 0.6377 0.6377 0.2365 0.5011 0.5011 0.5039 0.3969 0.3969 0.3901 0.1230 0.3025 0.3025 0.2790 0.2790 0.2220 0.2220 0.2659 0.2430 0.2074 0.2074 0.1939 0.1996 0.1782 0.1567 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.59184015 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403409.76852384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.44733374 PAW double counting = 61802.37673094 -60177.80101148 entropy T*S EENTRO = -0.01716300 eigenvalues EBANDS = -2051.51605169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.22839332 eV energy without entropy = -412.21123031 energy(sigma->0) = -412.22267232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17902 total energy-change (2. order) : 0.3082667E+01 (-0.3928272E+00) number of electron 674.0000009 magnetization 37.3233908 augmentation part 199.6679765 magnetization 27.1211954 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.288157 electrons x Angstroem Tr[quadrupol] -14440.025572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.048545 eV added-field ion interaction -53.117258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99735E+00 rms(broyden)= 0.99733E+00 rms(prec ) = 0.10721E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1243 14.3540 9.3837 2.2043 1.7212 1.7212 1.2977 1.2977 1.3490 1.3490 0.7385 0.7385 0.7770 0.7770 0.6264 0.6264 0.6702 0.6702 0.6151 0.6151 0.2365 0.5016 0.5016 0.5082 0.3979 0.3979 0.4287 0.1230 0.3080 0.3080 0.2939 0.2782 0.2782 0.2221 0.2221 0.2509 0.2419 0.2074 0.2074 0.1996 0.1939 0.1782 0.1567 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.48648947 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403465.48587093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.60557870 PAW double counting = 61926.72583026 -60301.96100188 entropy T*S EENTRO = -0.00995267 eigenvalues EBANDS = -1988.96525148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.14572668 eV energy without entropy = -409.13577402 energy(sigma->0) = -409.14240913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17833 total energy-change (2. order) : 0.9709680E+01 (-0.4921880E+00) number of electron 674.0000009 magnetization 30.3578095 augmentation part 199.6208791 magnetization 18.9045676 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -1.576240 electrons x Angstroem Tr[quadrupol] -14440.582593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.072686 eV added-field ion interaction -116.728590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14687E+01 rms(broyden)= 0.14687E+01 rms(prec ) = 0.15334E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0581 11.7870 9.9424 2.1698 1.7661 1.7661 1.3077 1.3077 1.2999 1.2999 0.7382 0.7382 0.7771 0.7771 0.6318 0.6318 0.6736 0.6736 0.6242 0.6242 0.5138 0.5138 0.2365 0.5201 0.1872 0.3970 0.3970 0.4048 0.1230 0.3101 0.3101 0.2912 0.2818 0.2818 0.2221 0.2221 0.2520 0.2424 0.2074 0.2074 0.1996 0.1939 0.1782 0.1567 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1236.85101564 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403537.64802919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.36067614 PAW double counting = 62092.23312926 -60467.24515323 entropy T*S EENTRO = 0.01228086 eigenvalues EBANDS = -1852.45841827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.43604693 eV energy without entropy = -399.44832779 energy(sigma->0) = -399.44014055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17600 total energy-change (2. order) :-0.8527633E+01 (-0.3120197E+00) number of electron 674.0000009 magnetization 29.8811977 augmentation part 199.6915831 magnetization 19.3451956 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -1.307272 electrons x Angstroem Tr[quadrupol] -14439.461287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.049997 eV added-field ion interaction -73.407596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10507E+01 rms(broyden)= 0.10507E+01 rms(prec ) = 0.11370E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9483 9.8295 7.4191 1.7069 1.7069 1.3155 1.3155 1.2683 0.7995 0.7995 0.6363 0.6363 0.7636 0.7636 0.2772 0.2772 0.7626 0.6269 0.6269 0.6093 0.4740 0.4740 0.4689 0.4404 0.3863 0.3404 0.2405 0.2405 0.1230 0.3110 0.2840 0.2440 0.2440 0.2427 0.1524 0.1688 0.1688 0.2068 0.1870 0.1994 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1280.19469985 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403463.70245165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.39687649 PAW double counting = 61971.00595848 -60346.16352986 entropy T*S EENTRO = -0.01066392 eigenvalues EBANDS = -1970.14302164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.96368040 eV energy without entropy = -407.95301648 energy(sigma->0) = -407.96012576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17898 total energy-change (2. order) :-0.2933657E+01 (-0.7053833E+00) number of electron 674.0000009 magnetization 25.5479686 augmentation part 199.9003292 magnetization 15.2545183 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.715969 electrons x Angstroem Tr[quadrupol] -14433.008917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014997 eV added-field ion interaction -57.293553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90469E+00 rms(broyden)= 0.90464E+00 rms(prec ) = 0.97113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9427 8.3479 8.4032 1.9052 1.9052 1.3135 1.3135 1.3733 0.7973 0.7973 0.8605 0.8605 0.6457 0.6457 0.3317 0.2829 0.7859 0.6373 0.6373 0.5882 0.4817 0.4817 0.4645 0.4645 0.4469 0.2647 0.2647 0.3382 0.3216 0.3216 0.1203 0.2615 0.2402 0.2402 0.2350 0.1536 0.1696 0.1696 0.1864 0.1997 0.1963 0.1963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.34374266 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403298.43766525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.51178345 PAW double counting = 61955.63092887 -60332.19688372 entropy T*S EENTRO = -0.00932617 eigenvalues EBANDS = -2150.19836927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.89733758 eV energy without entropy = -410.88801140 energy(sigma->0) = -410.89422885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17859 total energy-change (2. order) :-0.1144443E+01 (-0.6009900E+00) number of electron 674.0000009 magnetization 20.0456019 augmentation part 200.0328814 magnetization 11.2181495 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.403159 electrons x Angstroem Tr[quadrupol] -14431.014413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004755 eV added-field ion interaction -23.841576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92097E+00 rms(broyden)= 0.92089E+00 rms(prec ) = 0.10045E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9342 9.2453 7.1653 1.9669 1.9669 1.3974 1.3974 1.5317 0.7431 0.7431 0.9514 0.9514 0.6445 0.6445 0.3401 0.2802 0.7750 0.6416 0.6416 0.5085 0.5085 0.5734 0.4776 0.4776 0.4570 0.3827 0.3244 0.3244 0.1255 0.3054 0.2522 0.2522 0.2649 0.2437 0.2437 0.2332 0.1558 0.1767 0.1767 0.1715 0.1817 0.1996 0.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.80596156 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403191.60498875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.41835888 PAW double counting = 61847.99726022 -60224.47653780 entropy T*S EENTRO = -0.01975423 eigenvalues EBANDS = -2290.62053235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.04178062 eV energy without entropy = -412.02202638 energy(sigma->0) = -412.03519587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17845 total energy-change (2. order) : 0.2568271E+00 (-0.8260016E-01) number of electron 674.0000009 magnetization 14.1827731 augmentation part 200.5141567 magnetization 9.1254583 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.153326 electrons x Angstroem Tr[quadrupol] -14428.853066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000688 eV added-field ion interaction -11.812046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10330E+01 rms(broyden)= 0.10318E+01 rms(prec ) = 0.11554E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9280 10.7960 5.1467 2.1576 2.1576 1.4607 1.4607 1.4119 0.5280 1.0477 1.0477 0.7113 0.7113 0.2384 0.7940 0.5750 0.5750 0.5593 0.5593 0.6960 0.5750 0.5750 0.4685 0.4685 0.4709 0.4709 0.4014 0.0915 0.3770 0.3131 0.3083 0.2642 0.2642 0.2101 0.2101 0.1548 0.2537 0.2426 0.2362 0.1641 0.1708 0.1849 0.1998 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.83955873 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403107.71711614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59408867 PAW double counting = 61673.27995460 -60049.59250541 entropy T*S EENTRO = -0.02167615 eigenvalues EBANDS = -2385.62570964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.78495350 eV energy without entropy = -411.76327735 energy(sigma->0) = -411.77772811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17684 total energy-change (2. order) :-0.3824631E-01 (-0.8311943E-01) number of electron 674.0000009 magnetization 12.6408480 augmentation part 200.5511014 magnetization 9.8891561 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.168650 electrons x Angstroem Tr[quadrupol] -14426.006406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000832 eV added-field ion interaction 9.973461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12734E+01 rms(broyden)= 0.12734E+01 rms(prec ) = 0.13838E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9123 11.4481 4.3370 2.1713 2.1713 1.4673 1.4673 0.8174 1.3714 1.0758 1.0758 0.6829 0.6829 0.6511 0.6511 0.2315 0.7463 0.7463 0.4544 0.4544 0.5742 0.5742 0.4421 0.4421 0.4900 0.4900 0.0505 0.3956 0.3813 0.2167 0.2167 0.2724 0.2724 0.3200 0.3114 0.1735 0.1735 0.1577 0.1663 0.2580 0.2427 0.2362 0.1874 0.1997 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.62492156 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403014.92874100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61589399 PAW double counting = 61583.39433793 -59959.74159374 entropy T*S EENTRO = 0.00070187 eigenvalues EBANDS = -2500.24717226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.82319980 eV energy without entropy = -411.82390167 energy(sigma->0) = -411.82343376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15516 total energy-change (2. order) : 0.4288468E+00 (-0.8164995E-02) number of electron 674.0000009 magnetization 14.2643355 augmentation part 200.5797099 magnetization 11.9336067 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.261978 electrons x Angstroem Tr[quadrupol] -14425.007292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002008 eV added-field ion interaction 13.147645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13468E+01 rms(broyden)= 0.13468E+01 rms(prec ) = 0.14527E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7797 7.8364 2.7524 2.7524 1.8681 1.8681 0.7155 0.5252 0.5252 0.9071 0.8173 0.8173 0.4642 0.4642 0.6701 0.6701 0.1587 0.4982 0.4982 0.5765 0.5411 0.4869 0.4869 0.3077 0.3077 0.3468 0.3340 0.1506 0.1506 0.2969 0.2690 0.2690 0.2803 0.2356 0.1689 0.1689 0.1803 0.2115 0.2037 0.2037 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.79792951 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -402987.20459863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.05732169 PAW double counting = 61563.61027892 -59939.96763483 entropy T*S EENTRO = 0.00607610 eigenvalues EBANDS = -2531.15217765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.39435303 eV energy without entropy = -411.40042913 energy(sigma->0) = -411.39637839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16848 total energy-change (2. order) : 0.7930311E+00 (-0.7322672E-02) number of electron 674.0000009 magnetization 14.1671696 augmentation part 200.5841188 magnetization 11.4870325 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.331140 electrons x Angstroem Tr[quadrupol] -14424.543463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003208 eV added-field ion interaction 15.630571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14431E+01 rms(broyden)= 0.14431E+01 rms(prec ) = 0.15482E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8100 9.0025 2.6171 2.6171 1.8511 1.8511 1.1808 0.6207 0.6207 0.9481 0.4160 0.4160 0.8126 0.8126 0.2415 0.6849 0.6849 0.5253 0.5253 0.6250 0.5112 0.5112 0.5115 0.3225 0.3225 0.3616 0.3326 0.3326 0.2965 0.1443 0.1443 0.2775 0.2613 0.2613 0.1980 0.1980 0.1680 0.1680 0.1764 0.1989 0.2230 0.2350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.27965564 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -402969.93628678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.75517670 PAW double counting = 61598.11021234 -59974.53288782 entropy T*S EENTRO = 0.00775861 eigenvalues EBANDS = -2550.74340250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.60132196 eV energy without entropy = -410.60908056 energy(sigma->0) = -410.60390816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16011 total energy-change (2. order) :-0.1645475E+00 (-0.1166174E-01) number of electron 674.0000009 magnetization 15.1509281 augmentation part 200.5832698 magnetization 12.4863185 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.217727 electrons x Angstroem Tr[quadrupol] -14425.390031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001387 eV added-field ion interaction 8.328383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14520E+01 rms(broyden)= 0.14520E+01 rms(prec ) = 0.15450E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7930 8.9530 2.5795 2.5795 1.8514 1.8514 0.9565 0.7372 0.7372 0.4232 0.4232 0.9339 0.8020 0.8020 0.1985 0.6812 0.6812 0.5592 0.5592 0.6316 0.5137 0.5137 0.5114 0.3264 0.3264 0.1157 0.3616 0.3301 0.3301 0.2064 0.2064 0.1589 0.1589 0.2989 0.2892 0.1671 0.1754 0.1992 0.1992 0.2656 0.2378 0.2378 0.2347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.97928835 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -402997.47813066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.52686102 PAW double counting = 61569.54575300 -59945.99971715 entropy T*S EENTRO = 0.00730856 eigenvalues EBANDS = -2515.80568441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.76586945 eV energy without entropy = -410.77317800 energy(sigma->0) = -410.76830563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16125 total energy-change (2. order) :-0.2786093E+00 (-0.1176002E-01) number of electron 674.0000009 magnetization 15.6064134 augmentation part 200.5428586 magnetization 12.6730244 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.081966 electrons x Angstroem Tr[quadrupol] -14426.873099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000197 eV added-field ion interaction 3.869005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14244E+01 rms(broyden)= 0.14244E+01 rms(prec ) = 0.15130E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7891 8.9609 2.3466 2.3466 1.8721 1.8721 1.0753 1.0753 0.4369 0.4369 0.9373 0.9373 0.4424 0.4424 0.8033 0.6962 0.6962 0.3930 0.3930 0.5091 0.5091 0.6208 0.5150 0.5150 0.5208 0.3145 0.3145 0.1106 0.3623 0.3295 0.3295 0.1481 0.1977 0.1977 0.1667 0.1753 0.1803 0.1995 0.2162 0.2949 0.2706 0.2662 0.2662 0.2353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.52110067 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403039.15183363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.22653388 PAW double counting = 61567.69592671 -59944.25254037 entropy T*S EENTRO = 0.00367595 eigenvalues EBANDS = -2469.54579386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.04447878 eV energy without entropy = -411.04815473 energy(sigma->0) = -411.04570410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17256 total energy-change (2. order) :-0.4144179E+00 (-0.1934681E-01) number of electron 674.0000009 magnetization 13.5693402 augmentation part 200.4566757 magnetization 10.5969036 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.128668 electrons x Angstroem Tr[quadrupol] -14428.452439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000484 eV added-field ion interaction -6.457347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14141E+01 rms(broyden)= 0.14141E+01 rms(prec ) = 0.14728E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8152 9.3811 1.9311 1.9311 1.6631 1.6631 2.0168 2.0168 1.0268 1.0268 0.3525 0.3525 0.6522 0.6522 0.4143 0.4143 0.6986 0.6986 0.7507 0.5317 0.5317 0.5875 0.5875 0.5957 0.4855 0.3106 0.3106 0.1386 0.1386 0.3760 0.3486 0.3486 0.1877 0.1877 0.3041 0.2854 0.1672 0.1749 0.2710 0.2567 0.2567 0.2173 0.2348 0.1921 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.19446127 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403096.13417781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.78533884 PAW double counting = 61557.08928506 -59933.90670303 entropy T*S EENTRO = 0.00191770 eigenvalues EBANDS = -2401.94747056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.45889669 eV energy without entropy = -411.46081438 energy(sigma->0) = -411.45953592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17419 total energy-change (2. order) :-0.9171359E+00 (-0.1188637E-01) number of electron 674.0000009 magnetization 12.8711777 augmentation part 200.3998482 magnetization 10.6044801 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.278976 electrons x Angstroem Tr[quadrupol] -14429.183969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002277 eV added-field ion interaction -14.833026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14335E+01 rms(broyden)= 0.14335E+01 rms(prec ) = 0.14563E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7502 5.1305 2.7258 2.7258 2.6085 1.7252 1.7252 0.4533 0.3467 0.9095 0.9095 0.5595 0.5595 0.3088 0.3088 0.7003 0.7003 0.5803 0.5803 0.6532 0.5300 0.5300 0.4211 0.4211 0.1204 0.3568 0.1362 0.2047 0.2047 0.3211 0.2412 0.2412 0.3022 0.2790 0.2569 0.2569 0.2329 0.2097 0.1695 0.1834 0.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.81698955 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403128.77909243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.99143896 PAW double counting = 61530.64816834 -59907.92135164 entropy T*S EENTRO = 0.00988959 eigenvalues EBANDS = -2360.60052680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.37603258 eV energy without entropy = -412.38592217 energy(sigma->0) = -412.37932911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16456 total energy-change (2. order) :-0.4223781E+00 (-0.4914587E-02) number of electron 674.0000009 magnetization 12.3934202 augmentation part 200.3581248 magnetization 10.3312271 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.319033 electrons x Angstroem Tr[quadrupol] -14429.200496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002978 eV added-field ion interaction -16.962872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13395E+01 rms(broyden)= 0.13395E+01 rms(prec ) = 0.13495E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7207 5.3514 2.4058 2.5964 1.7086 1.6719 1.6719 0.9999 0.9266 0.9266 0.3514 0.5050 0.5050 0.3545 0.3545 0.6921 0.6921 0.6722 0.5818 0.5818 0.5297 0.5297 0.4211 0.4211 0.3573 0.1142 0.1893 0.1893 0.1378 0.3213 0.2740 0.2740 0.3030 0.2789 0.2563 0.2563 0.2387 0.2092 0.1875 0.1656 0.1708 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.68644333 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403139.53580493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75607416 PAW double counting = 61558.97107443 -59936.53950010 entropy T*S EENTRO = 0.01058721 eigenvalues EBANDS = -2347.60573666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.79841070 eV energy without entropy = -412.80899790 energy(sigma->0) = -412.80193977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12757 total energy-change (2. order) :-0.3097650E+00 (-0.6510965E-03) number of electron 674.0000009 magnetization 12.2052404 augmentation part 200.3676898 magnetization 10.2584189 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.321344 electrons x Angstroem Tr[quadrupol] -14429.393604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003021 eV added-field ion interaction -17.085740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13425E+01 rms(broyden)= 0.13425E+01 rms(prec ) = 0.13537E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7429 5.2970 2.4873 2.5839 2.0739 2.0739 1.5100 1.5100 1.0096 1.0096 0.4074 0.5319 0.5319 0.7057 0.6981 0.6981 0.5951 0.5951 0.2749 0.2749 0.5599 0.5599 0.4358 0.3229 0.3229 0.1112 0.1112 0.3969 0.3489 0.3489 0.1254 0.1363 0.3065 0.3010 0.2759 0.2603 0.2531 0.2357 0.2076 0.1661 0.1867 0.1836 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.56353123 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403141.41527775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.43484989 PAW double counting = 61551.32768566 -59928.93281824 entropy T*S EENTRO = 0.01099538 eigenvalues EBANDS = -2345.55559368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.10817566 eV energy without entropy = -413.11917104 energy(sigma->0) = -413.11184079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12296 total energy-change (2. order) : 0.1528591E-01 (-0.8017523E-03) number of electron 674.0000009 magnetization 12.3994195 augmentation part 200.3807956 magnetization 10.4813452 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.290189 electrons x Angstroem Tr[quadrupol] -14429.014140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002464 eV added-field ion interaction -17.160904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14049E+01 rms(broyden)= 0.14049E+01 rms(prec ) = 0.14178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7522 5.2904 2.5812 2.4680 2.4680 2.0127 1.6252 1.6252 0.9199 0.9199 0.4096 0.7391 0.7391 0.7060 0.7060 0.2324 0.2324 0.5763 0.5763 0.5947 0.5947 0.6262 0.4331 0.4222 0.3922 0.3922 0.3090 0.3090 0.3331 0.1914 0.1914 0.1337 0.1337 0.3022 0.2782 0.2391 0.2391 0.2550 0.2429 0.2054 0.1842 0.1662 0.1723 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.48892497 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403131.61608291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.42616627 PAW double counting = 61533.09877743 -59910.60283864 entropy T*S EENTRO = 0.01136971 eigenvalues EBANDS = -2355.35765845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.09288975 eV energy without entropy = -413.10425946 energy(sigma->0) = -413.09667965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11059 total energy-change (2. order) : 0.1569552E-01 (-0.5364556E-03) number of electron 674.0000009 magnetization 11.9739959 augmentation part 200.3699082 magnetization 10.0196375 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.321220 electrons x Angstroem Tr[quadrupol] -14429.275755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003019 eV added-field ion interaction -19.954343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13725E+01 rms(broyden)= 0.13725E+01 rms(prec ) = 0.13843E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7663 5.4415 2.5548 2.5548 2.2670 2.5882 1.5764 1.5764 0.9093 0.9093 0.4517 0.8858 0.8858 0.2878 0.2878 0.4842 0.4842 0.6883 0.6883 0.5981 0.5981 0.6201 0.5230 0.5230 0.4590 0.3193 0.3193 0.4019 0.3665 0.3665 0.1515 0.1515 0.1169 0.3062 0.2987 0.1468 0.2763 0.2534 0.2534 0.2370 0.2078 0.1664 0.1842 0.1782 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.69493137 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403140.97052089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44023291 PAW double counting = 61542.61644777 -59920.17879992 entropy T*S EENTRO = 0.01105149 eigenvalues EBANDS = -2343.14898881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.07719423 eV energy without entropy = -413.08824572 energy(sigma->0) = -413.08087806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13617 total energy-change (2. order) :-0.1996213E+00 (-0.1407637E-02) number of electron 674.0000009 magnetization 12.9813358 augmentation part 200.3607888 magnetization 11.1535089 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.359324 electrons x Angstroem Tr[quadrupol] -14429.629595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003777 eV added-field ion interaction -21.249321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13154E+01 rms(broyden)= 0.13154E+01 rms(prec ) = 0.13256E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7671 3.5274 3.5274 3.6669 1.9347 1.9347 1.4564 1.0916 1.0916 0.9138 0.9138 0.9032 0.2663 0.2663 0.6819 0.6819 0.6942 0.6942 0.3806 0.3806 0.4448 0.4448 0.0642 0.4409 0.3870 0.3870 0.2053 0.2053 0.3243 0.3243 0.1646 0.1646 0.1779 0.1779 0.1863 0.3105 0.2797 0.2797 0.2349 0.2349 0.2363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.39919460 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403151.23854686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25545544 PAW double counting = 61556.00362335 -59933.69180469 entropy T*S EENTRO = 0.01411308 eigenvalues EBANDS = -2331.47730233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.27681555 eV energy without entropy = -413.29092863 energy(sigma->0) = -413.28151991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17874 total energy-change (2. order) :-0.3272601E+00 (-0.1127902E+00) number of electron 674.0000009 magnetization 9.0844446 augmentation part 199.8089456 magnetization 6.1992131 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.617171 electrons x Angstroem Tr[quadrupol] -14431.770787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011143 eV added-field ion interaction -34.656186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10392E+01 rms(broyden)= 0.10382E+01 rms(prec ) = 0.10830E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7702 3.5367 3.5367 3.7282 1.9823 1.9823 1.6345 1.2222 1.2222 0.4131 0.4131 0.8917 0.8518 0.8518 0.2182 0.2182 0.5730 0.5730 0.6593 0.6593 0.5506 0.5506 0.4375 0.4375 0.4435 0.0750 0.3589 0.3589 0.1953 0.1953 0.3034 0.3034 0.2712 0.2712 0.2711 0.2711 0.2457 0.1704 0.1704 0.1653 0.1798 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.98496274 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403228.06555654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.37967532 PAW double counting = 61686.86682001 -60065.18154289 entropy T*S EENTRO = 0.00544159 eigenvalues EBANDS = -2241.05232772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.60407565 eV energy without entropy = -413.60951724 energy(sigma->0) = -413.60588951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17263 total energy-change (2. order) :-0.4860477E+00 (-0.2206537E-01) number of electron 674.0000009 magnetization 8.2451549 augmentation part 199.9240897 magnetization 6.2959579 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.453777 electrons x Angstroem Tr[quadrupol] -14430.371193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006024 eV added-field ion interaction -25.481075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10891E+01 rms(broyden)= 0.10891E+01 rms(prec ) = 0.11197E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7645 3.6934 3.6934 3.7167 1.9332 1.9332 1.6687 1.3221 1.3221 0.3429 0.3429 0.8396 0.8396 0.6380 0.6380 0.7706 0.7706 0.2531 0.2531 0.6807 0.4513 0.4513 0.4458 0.4458 0.4659 0.0748 0.1980 0.1980 0.3593 0.3593 0.3050 0.3050 0.2771 0.2771 0.2580 0.2580 0.1565 0.1565 0.1831 0.1724 0.1753 0.2460 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.16519317 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403178.45048718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.49360613 PAW double counting = 61635.73478563 -60014.02411954 entropy T*S EENTRO = 0.01008401 eigenvalues EBANDS = -2299.47763742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09012334 eV energy without entropy = -414.10020734 energy(sigma->0) = -414.09348467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13597 total energy-change (2. order) : 0.7589398E-01 (-0.5287060E-02) number of electron 674.0000009 magnetization 8.1630492 augmentation part 199.9900997 magnetization 6.4362304 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.434123 electrons x Angstroem Tr[quadrupol] -14430.245040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005514 eV added-field ion interaction -24.377418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10748E+01 rms(broyden)= 0.10748E+01 rms(prec ) = 0.10988E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7788 3.8407 3.8407 3.7256 2.1748 2.1748 1.6989 1.3773 1.3773 0.9900 0.8303 0.8303 0.2973 0.2973 0.4693 0.4693 0.6629 0.6629 0.6892 0.6449 0.4560 0.4560 0.4600 0.3772 0.3772 0.1519 0.1519 0.0745 0.2081 0.2081 0.3602 0.3602 0.3039 0.3039 0.2796 0.2796 0.2568 0.2568 0.2456 0.1654 0.1654 0.1688 0.1828 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.26936050 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403172.37290830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.43440230 PAW double counting = 61631.42086087 -60009.70936540 entropy T*S EENTRO = 0.00974167 eigenvalues EBANDS = -2306.52477285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01422936 eV energy without entropy = -414.02397103 energy(sigma->0) = -414.01747658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12238 total energy-change (2. order) : 0.1232063E+00 (-0.5073184E-02) number of electron 674.0000009 magnetization 8.1748544 augmentation part 199.8888726 magnetization 6.2862696 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.432631 electrons x Angstroem Tr[quadrupol] -14430.247441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005476 eV added-field ion interaction -24.293648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10784E+01 rms(broyden)= 0.10784E+01 rms(prec ) = 0.11156E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7933 5.9258 3.9205 1.7673 1.7673 2.0160 1.6231 1.6231 1.5696 1.5696 1.0109 0.8393 0.8393 0.7742 0.7742 0.6636 0.6414 0.1455 0.1455 0.4570 0.4570 0.4930 0.4930 0.3055 0.3055 0.4524 0.0572 0.0833 0.0833 0.3662 0.3662 0.3102 0.3102 0.3041 0.3041 0.2804 0.2804 0.1548 0.1705 0.1705 0.1829 0.1829 0.2310 0.2428 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.35316925 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403171.28403228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44709941 PAW double counting = 61642.03988042 -60020.32155678 entropy T*S EENTRO = 0.01698914 eigenvalues EBANDS = -2307.60102407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.89102305 eV energy without entropy = -413.90801218 energy(sigma->0) = -413.89668609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10556 total energy-change (2. order) : 0.4038707E-01 (-0.5886764E-04) number of electron 674.0000009 magnetization 12.5735089 augmentation part 199.8868600 magnetization 10.6824613 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.433261 electrons x Angstroem Tr[quadrupol] -14430.251379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005492 eV added-field ion interaction -24.329026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10778E+01 rms(broyden)= 0.10778E+01 rms(prec ) = 0.11154E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7014 4.1875 3.0952 2.2258 2.2258 1.9648 1.1009 0.7171 0.7171 0.9632 0.7961 0.7961 0.7179 0.7179 0.1441 0.6483 0.6483 0.5694 0.1644 0.1644 0.3683 0.3683 0.0513 0.4270 0.3877 0.3877 0.2965 0.2965 0.1311 0.1311 0.3245 0.1676 0.1704 0.1875 0.2150 0.2962 0.2818 0.2729 0.2488 0.2488 0.2345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.31777439 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403171.42427488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.48006526 PAW double counting = 61642.43272156 -60020.71353105 entropy T*S EENTRO = 0.01726857 eigenvalues EBANDS = -2307.41911168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.85063597 eV energy without entropy = -413.86790455 energy(sigma->0) = -413.85639216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17906 total energy-change (2. order) : 0.1133654E+01 (-0.1838795E+00) number of electron 674.0000009 magnetization 10.2381120 augmentation part 199.8160234 magnetization 7.6226917 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.674267 electrons x Angstroem Tr[quadrupol] -14432.271267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013301 eV added-field ion interaction -41.885851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10701E+01 rms(broyden)= 0.10700E+01 rms(prec ) = 0.11219E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7114 4.1612 3.8246 2.2647 2.2647 1.9989 0.5958 0.5958 0.9728 0.9728 0.8667 0.8667 0.8253 0.8253 0.1555 0.1951 0.1951 0.6098 0.6098 0.5703 0.4004 0.4004 0.0718 0.4265 0.3813 0.3813 0.1687 0.1687 0.2741 0.2741 0.3263 0.3058 0.3058 0.1634 0.1685 0.1908 0.1908 0.2059 0.2232 0.2731 0.2480 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.75314048 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403250.43677114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69911255 PAW double counting = 61687.05250938 -60065.47980915 entropy T*S EENTRO = 0.00620508 eigenvalues EBANDS = -2210.76982071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.71698166 eV energy without entropy = -412.72318674 energy(sigma->0) = -412.71905002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16953 total energy-change (2. order) :-0.2276727E+00 (-0.6172829E-02) number of electron 674.0000009 magnetization 9.0171680 augmentation part 199.8429367 magnetization 6.8624050 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.590947 electrons x Angstroem Tr[quadrupol] -14431.761547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010217 eV added-field ion interaction -34.946775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10918E+01 rms(broyden)= 0.10918E+01 rms(prec ) = 0.11365E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7365 3.9355 4.7841 2.2723 2.2723 2.3366 0.6477 0.6477 1.0190 1.0190 0.8988 0.8988 0.8440 0.2097 0.2097 0.6712 0.6712 0.5770 0.5770 0.5714 0.1485 0.1485 0.4499 0.4499 0.3856 0.3856 0.0951 0.1960 0.1960 0.3409 0.3274 0.1632 0.1632 0.2670 0.2670 0.1710 0.1850 0.2224 0.2265 0.2533 0.2533 0.2961 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.69530082 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403228.24259365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29226640 PAW double counting = 61666.51056855 -60045.05008031 entropy T*S EENTRO = 0.01055000 eigenvalues EBANDS = -2239.61911804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.94465437 eV energy without entropy = -412.95520437 energy(sigma->0) = -412.94817104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17255 total energy-change (2. order) :-0.1556105E+01 (-0.1696283E+00) number of electron 674.0000009 magnetization 6.2329848 augmentation part 199.8303046 magnetization 4.2353844 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.584642 electrons x Angstroem Tr[quadrupol] -14431.573930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010000 eV added-field ion interaction -32.829523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10105E+01 rms(broyden)= 0.10105E+01 rms(prec ) = 0.10570E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7697 6.1342 3.8375 2.2221 2.2221 2.3524 0.6825 0.6825 0.9916 0.9916 1.0094 1.0094 0.8355 0.2489 0.2489 0.6916 0.6916 0.5915 0.5915 0.3715 0.3715 0.5763 0.5109 0.4374 0.3788 0.3788 0.0825 0.1758 0.1758 0.3246 0.3246 0.2906 0.2906 0.1658 0.1658 0.1695 0.1799 0.2006 0.2006 0.2958 0.2715 0.2506 0.2506 0.2241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.81276991 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403216.53525974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.42568455 PAW double counting = 61662.34803048 -60040.87174845 entropy T*S EENTRO = 0.01232173 eigenvalues EBANDS = -2254.15100966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.50075931 eV energy without entropy = -414.51308104 energy(sigma->0) = -414.50486656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17809 total energy-change (2. order) :-0.6317411E+00 (-0.1097421E+00) number of electron 674.0000009 magnetization 3.9880359 augmentation part 200.2454353 magnetization 2.9531945 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.495767 electrons x Angstroem Tr[quadrupol] -14430.524050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007191 eV added-field ion interaction -29.318117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92475E+00 rms(broyden)= 0.92357E+00 rms(prec ) = 0.93012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7958 7.1304 3.8628 2.2822 2.2822 2.3714 1.1105 1.1105 1.1430 0.6863 0.6863 0.8272 0.7764 0.7764 0.2621 0.2621 0.6275 0.6275 0.6111 0.6111 0.5690 0.3921 0.3921 0.4354 0.4354 0.3268 0.3268 0.0835 0.1484 0.1484 0.3630 0.3310 0.3310 0.1698 0.1698 0.1698 0.1808 0.1999 0.1999 0.2491 0.2491 0.2446 0.2995 0.2765 0.2753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.32698526 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403178.55961757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.77891102 PAW double counting = 61661.71908776 -60040.27085584 entropy T*S EENTRO = 0.01414745 eigenvalues EBANDS = -2295.59961030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13250037 eV energy without entropy = -415.14664782 energy(sigma->0) = -415.13721619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17853 total energy-change (2. order) :-0.1649403E+00 (-0.8536614E-01) number of electron 674.0000009 magnetization 7.4956628 augmentation part 200.2777176 magnetization 6.6494771 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.362768 electrons x Angstroem Tr[quadrupol] -14428.980728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003850 eV added-field ion interaction -21.452964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99588E+00 rms(broyden)= 0.99583E+00 rms(prec ) = 0.10007E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6776 4.0314 2.3145 2.3145 1.1024 1.1024 1.4104 1.4104 1.2247 1.0196 1.0196 0.1775 0.8425 0.7537 0.7537 0.6081 0.5101 0.5101 0.3444 0.3444 0.3753 0.3753 0.0729 0.4231 0.1182 0.1182 0.3657 0.3657 0.1593 0.1729 0.1905 0.1905 0.2265 0.2265 0.2988 0.2988 0.3064 0.2274 0.2600 0.2600 0.2794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.19547871 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403126.98281591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.59900725 PAW double counting = 61677.27444448 -60055.86245319 entropy T*S EENTRO = 0.00908006 eigenvalues EBANDS = -2354.98863391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.29744066 eV energy without entropy = -415.30652072 energy(sigma->0) = -415.30046735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17838 total energy-change (2. order) :-0.2107608E+00 (-0.6034577E-01) number of electron 674.0000009 magnetization 6.9731745 augmentation part 199.5119146 magnetization 5.9044730 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.640822 electrons x Angstroem Tr[quadrupol] -14431.054670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012014 eV added-field ion interaction -41.720171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11047E+01 rms(broyden)= 0.11034E+01 rms(prec ) = 0.12069E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7085 4.9298 2.7524 2.7524 2.0048 1.1748 1.1748 1.2214 0.7718 0.7718 0.4172 0.9132 0.9132 0.7328 0.7328 0.6053 0.4759 0.4759 0.4866 0.3476 0.3476 0.3739 0.3739 0.0697 0.1183 0.1183 0.3572 0.3572 0.1842 0.1842 0.1687 0.1749 0.1749 0.2055 0.3108 0.2985 0.2703 0.2703 0.2788 0.2627 0.2627 0.2321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.92010741 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403200.64056090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42978119 PAW double counting = 61702.46101239 -60081.01988301 entropy T*S EENTRO = 0.00953615 eigenvalues EBANDS = -2261.12664654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50820146 eV energy without entropy = -415.51773761 energy(sigma->0) = -415.51138018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17403 total energy-change (2. order) : 0.2711381E+00 (-0.4473170E-01) number of electron 674.0000009 magnetization 5.1563025 augmentation part 199.8122122 magnetization 5.2304245 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.558813 electrons x Angstroem Tr[quadrupol] -14430.253486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009136 eV added-field ion interaction -36.381053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98051E+00 rms(broyden)= 0.97951E+00 rms(prec ) = 0.10214E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7119 5.3785 2.7768 2.7768 2.0184 1.2215 1.1085 1.1085 0.4640 0.7596 0.7596 0.9284 0.9284 0.7412 0.7412 0.4394 0.4394 0.6456 0.5103 0.4684 0.4684 0.3041 0.3041 0.0803 0.1263 0.1263 0.1691 0.1691 0.3560 0.3560 0.1645 0.1791 0.1717 0.3296 0.3086 0.2421 0.2421 0.2336 0.2578 0.2578 0.2910 0.2818 0.2677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.26210417 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403172.28545993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.74613405 PAW double counting = 61722.83183565 -60101.37140753 entropy T*S EENTRO = 0.01400171 eigenvalues EBANDS = -2294.89272331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.23706333 eV energy without entropy = -415.25106504 energy(sigma->0) = -415.24173057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17632 total energy-change (2. order) : 0.6520108E+00 (-0.5203556E-01) number of electron 674.0000009 magnetization 5.6254003 augmentation part 199.8610788 magnetization 5.8309774 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.396326 electrons x Angstroem Tr[quadrupol] -14428.754839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004595 eV added-field ion interaction -25.802477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96944E+00 rms(broyden)= 0.96939E+00 rms(prec ) = 0.10043E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7244 6.0694 2.6199 2.6199 2.0285 1.0463 1.1427 1.1427 1.2207 0.7584 0.7584 0.9252 0.9252 0.7539 0.7539 0.4241 0.4241 0.6408 0.1025 0.5057 0.5057 0.3134 0.3134 0.0722 0.3799 0.3799 0.1189 0.1189 0.3283 0.3283 0.1632 0.1632 0.1699 0.1899 0.3319 0.3319 0.2383 0.2383 0.2335 0.2407 0.2652 0.2896 0.2896 0.2819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.84522028 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403124.32078371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.95739393 PAW double counting = 61744.92991831 -60123.51006797 entropy T*S EENTRO = 0.01761901 eigenvalues EBANDS = -2352.96280425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58505254 eV energy without entropy = -414.60267156 energy(sigma->0) = -414.59092555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15423 total energy-change (2. order) :-0.4813963E+00 (-0.1278233E-01) number of electron 674.0000009 magnetization 3.9910263 augmentation part 199.8398334 magnetization 4.1839750 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.461586 electrons x Angstroem Tr[quadrupol] -14429.380141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006233 eV added-field ion interaction -30.051171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94906E+00 rms(broyden)= 0.94905E+00 rms(prec ) = 0.98709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7253 5.8508 2.5273 2.5273 1.9924 1.3808 1.1546 1.1546 1.2118 0.8434 0.8434 0.4428 0.9830 0.9830 0.7650 0.7650 0.6886 0.2519 0.2519 0.3789 0.3789 0.5333 0.5103 0.0779 0.3028 0.3028 0.1295 0.1295 0.3851 0.3655 0.3655 0.1651 0.1651 0.1773 0.2016 0.2425 0.2425 0.3284 0.3133 0.2345 0.2425 0.2660 0.2827 0.2827 0.2909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.59488782 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403143.14397176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.70011223 PAW double counting = 61736.52540007 -60115.09919731 entropy T*S EENTRO = 0.01718091 eigenvalues EBANDS = -2330.11931264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06644883 eV energy without entropy = -415.08362974 energy(sigma->0) = -415.07217580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17083 total energy-change (2. order) :-0.1559582E+00 (-0.7668119E-02) number of electron 674.0000009 magnetization 8.4986373 augmentation part 200.2498011 magnetization 7.6840523 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.419626 electrons x Angstroem Tr[quadrupol] -14429.106218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005152 eV added-field ion interaction -26.067405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84786E+00 rms(broyden)= 0.84644E+00 rms(prec ) = 0.85035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6640 3.5101 2.3514 2.3514 1.1923 1.5928 1.2850 0.4675 1.0350 0.9474 0.8957 0.8957 0.7848 0.7848 0.4997 0.4997 0.6569 0.4781 0.4781 0.0658 0.4385 0.4385 0.0962 0.4419 0.1987 0.1987 0.2943 0.2943 0.3767 0.1704 0.1704 0.1983 0.1983 0.3237 0.3237 0.3139 0.2429 0.2429 0.2572 0.2846 0.2846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.57973598 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403127.50623409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.49289849 PAW double counting = 61736.49687294 -60115.09870130 entropy T*S EENTRO = 0.01082890 eigenvalues EBANDS = -2349.65625982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22240705 eV energy without entropy = -415.23323595 energy(sigma->0) = -415.22601668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17839 total energy-change (2. order) :-0.1174225E+00 (-0.1812232E+00) number of electron 674.0000009 magnetization 7.5731036 augmentation part 199.7999194 magnetization 5.8117175 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.572973 electrons x Angstroem Tr[quadrupol] -14431.133840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009605 eV added-field ion interaction -33.883842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60015E+00 rms(broyden)= 0.59828E+00 rms(prec ) = 0.65223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6721 2.9235 2.9235 2.6725 1.2250 1.2250 1.4795 1.2585 1.0332 1.0332 0.9620 0.9620 0.6997 0.6997 0.6832 0.2954 0.2954 0.4866 0.4866 0.3089 0.3089 0.4515 0.4515 0.4637 0.0652 0.1009 0.1424 0.1787 0.1787 0.3749 0.1677 0.2672 0.2672 0.3272 0.3151 0.3036 0.3036 0.2048 0.2868 0.2582 0.2421 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.75884603 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403186.56273834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.55420367 PAW double counting = 61857.72870389 -60236.31986309 entropy T*S EENTRO = 0.01782845 eigenvalues EBANDS = -2282.97526200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.33982953 eV energy without entropy = -415.35765797 energy(sigma->0) = -415.34577234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17529 total energy-change (2. order) : 0.3880082E+00 (-0.1451358E+00) number of electron 674.0000009 magnetization 7.6149988 augmentation part 199.8159186 magnetization 6.0447846 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.667573 electrons x Angstroem Tr[quadrupol] -14432.207966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013038 eV added-field ion interaction -37.486421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56337E+00 rms(broyden)= 0.56326E+00 rms(prec ) = 0.62334E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6698 3.3767 3.3767 2.5131 0.9744 1.5027 1.5027 0.9716 0.9716 0.9765 0.9700 0.3936 0.3936 0.5811 0.5811 0.7333 0.7333 0.6172 0.6172 0.5613 0.4566 0.4566 0.0512 0.0875 0.0875 0.1701 0.1701 0.3295 0.3295 0.3644 0.1630 0.1746 0.2505 0.2505 0.2094 0.2094 0.3379 0.3170 0.2979 0.2979 0.2441 0.2575 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.15283342 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403211.01866507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90477704 PAW double counting = 61828.79924600 -60207.41443213 entropy T*S EENTRO = 0.01986742 eigenvalues EBANDS = -2254.85389989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95182136 eV energy without entropy = -414.97168878 energy(sigma->0) = -414.95844383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12788 total energy-change (2. order) :-0.4090516E-01 (-0.1279287E-02) number of electron 674.0000009 magnetization 5.9809950 augmentation part 199.8123039 magnetization 4.4091825 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.665190 electrons x Angstroem Tr[quadrupol] -14432.182156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012945 eV added-field ion interaction -37.352599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57357E+00 rms(broyden)= 0.57357E+00 rms(prec ) = 0.63256E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6688 4.7888 2.3884 1.6300 1.6300 1.3731 1.3731 0.9625 0.9625 1.0284 1.0284 0.3775 0.3775 0.4774 0.4774 0.8836 0.7314 0.6023 0.6023 0.6571 0.4730 0.4730 0.2739 0.2739 0.4219 0.0756 0.1094 0.1286 0.3615 0.3011 0.3011 0.1618 0.1882 0.1882 0.2476 0.2476 0.2004 0.3325 0.3192 0.2907 0.2428 0.2673 0.2673 0.2584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.28674884 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403210.56313207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.89297496 PAW double counting = 61830.51257661 -60209.12729003 entropy T*S EENTRO = 0.01972662 eigenvalues EBANDS = -2255.47278332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99272652 eV energy without entropy = -415.01245314 energy(sigma->0) = -414.99930206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16393 total energy-change (2. order) :-0.2149431E+00 (-0.8695469E-02) number of electron 674.0000009 magnetization 5.3216023 augmentation part 199.8259534 magnetization 3.8351329 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.630622 electrons x Angstroem Tr[quadrupol] -14431.690333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011634 eV added-field ion interaction -37.293044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59725E+00 rms(broyden)= 0.59725E+00 rms(prec ) = 0.65357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7161 6.4427 2.5638 1.7196 1.7196 1.3081 1.3081 1.0593 1.0593 0.5561 0.5561 1.0728 1.0728 0.8707 0.4967 0.4967 0.7290 0.6551 0.5859 0.5859 0.5312 0.4854 0.2628 0.2628 0.0640 0.0640 0.4280 0.3833 0.1189 0.3008 0.3008 0.1563 0.1702 0.1702 0.3303 0.3303 0.3100 0.3100 0.2479 0.2479 0.2001 0.2070 0.2666 0.2552 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.34761455 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403196.54640517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67880208 PAW double counting = 61784.07485281 -60162.69233034 entropy T*S EENTRO = 0.01846026 eigenvalues EBANDS = -2269.54711571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20766967 eV energy without entropy = -415.22612993 energy(sigma->0) = -415.21382309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16094 total energy-change (2. order) :-0.3124936E+00 (-0.2936976E-01) number of electron 674.0000009 magnetization 6.1278326 augmentation part 199.8287483 magnetization 4.6746954 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.603201 electrons x Angstroem Tr[quadrupol] -14431.330842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010645 eV added-field ion interaction -35.671419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62576E+00 rms(broyden)= 0.62576E+00 rms(prec ) = 0.67788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7179 6.6412 1.9772 1.7461 1.7461 1.4405 0.8320 0.8320 0.9668 0.9668 0.9312 0.8313 0.8313 0.1994 0.1994 0.8207 0.5486 0.5486 0.6267 0.5701 0.0743 0.0743 0.1695 0.1695 0.3396 0.3396 0.3955 0.3955 0.4179 0.1539 0.1539 0.1824 0.3824 0.2358 0.2358 0.2571 0.2672 0.2899 0.2899 0.3070 0.3274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.97022880 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403185.27322866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44951681 PAW double counting = 61755.32818067 -60133.93997166 entropy T*S EENTRO = 0.01753455 eigenvalues EBANDS = -2282.53087566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52016329 eV energy without entropy = -415.53769784 energy(sigma->0) = -415.52600814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15828 total energy-change (2. order) :-0.3225438E-01 (-0.6515008E-02) number of electron 674.0000009 magnetization 6.0482693 augmentation part 199.8143430 magnetization 4.5245860 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.591939 electrons x Angstroem Tr[quadrupol] -14431.154898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010251 eV added-field ion interaction -35.005427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66883E+00 rms(broyden)= 0.66883E+00 rms(prec ) = 0.71921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7017 6.6331 2.0507 1.5076 1.5076 1.5193 0.7810 0.7810 0.4335 0.8547 0.8547 0.9217 0.8517 0.8517 0.7320 0.7320 0.7837 0.1318 0.6334 0.5580 0.4511 0.3115 0.3115 0.0666 0.0666 0.1657 0.1657 0.3967 0.3672 0.3672 0.1536 0.1536 0.3298 0.3298 0.1842 0.2831 0.2831 0.2704 0.2691 0.2551 0.2307 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.63661443 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403184.29880169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.41908781 PAW double counting = 61751.33801191 -60129.90614064 entropy T*S EENTRO = 0.01942522 eigenvalues EBANDS = -2284.21906658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55241767 eV energy without entropy = -415.57184290 energy(sigma->0) = -415.55889275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12015 total energy-change (2. order) :-0.5499778E-01 (-0.7651700E-03) number of electron 674.0000009 magnetization 5.9832223 augmentation part 199.8143558 magnetization 4.4692584 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.606343 electrons x Angstroem Tr[quadrupol] -14431.266936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010756 eV added-field ion interaction -35.857218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66577E+00 rms(broyden)= 0.66577E+00 rms(prec ) = 0.71724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6960 6.5637 2.1995 1.3600 1.3600 1.5246 0.8246 0.8246 0.5524 0.8631 0.8631 0.9185 0.8642 0.8642 0.8058 0.8058 0.8379 0.1162 0.6378 0.5373 0.4656 0.3143 0.3143 0.0660 0.0660 0.1629 0.1629 0.3913 0.3875 0.3324 0.3324 0.3418 0.1522 0.1608 0.1846 0.2200 0.2200 0.2965 0.2965 0.2794 0.2381 0.2635 0.2596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.78431861 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403187.22790076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.41217351 PAW double counting = 61749.97526514 -60128.54528755 entropy T*S EENTRO = 0.01927284 eigenvalues EBANDS = -2280.48370910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60741545 eV energy without entropy = -415.62668829 energy(sigma->0) = -415.61383973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11829 total energy-change (2. order) :-0.1121765E-01 (-0.5630436E-03) number of electron 674.0000009 magnetization 6.0004821 augmentation part 199.8153567 magnetization 4.4953559 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.612799 electrons x Angstroem Tr[quadrupol] -14431.330429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010986 eV added-field ion interaction -36.239038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66340E+00 rms(broyden)= 0.66340E+00 rms(prec ) = 0.71530E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6916 5.4238 2.4366 1.5951 1.5951 1.6330 1.1329 1.1329 0.9169 0.9169 0.2412 0.9560 0.9055 0.8411 0.8411 0.7733 0.7733 0.1439 0.6402 0.5420 0.3633 0.3633 0.0751 0.0751 0.1652 0.1652 0.4267 0.3339 0.3339 0.3708 0.3708 0.1662 0.1662 0.3541 0.1833 0.1924 0.3173 0.3173 0.2526 0.2526 0.2764 0.2764 0.2410 0.2597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.40226884 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403188.76530299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42163773 PAW double counting = 61747.96097176 -60126.53385136 entropy T*S EENTRO = 0.01908220 eigenvalues EBANDS = -2278.58189114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61863310 eV energy without entropy = -415.63771530 energy(sigma->0) = -415.62499383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8067 total energy-change (2. order) :-0.1319454E-02 (-0.9878104E-05) number of electron 674.0000009 magnetization 5.8069976 augmentation part 199.8152865 magnetization 4.3003907 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.612465 electrons x Angstroem Tr[quadrupol] -14431.325577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010974 eV added-field ion interaction -36.219279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66376E+00 rms(broyden)= 0.66376E+00 rms(prec ) = 0.71566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7060 5.8120 2.1679 1.8371 1.8371 1.9036 1.2169 1.2169 0.7704 0.7704 0.9151 0.9151 0.9548 0.8309 0.8309 0.8391 0.1497 0.1497 0.6354 0.3980 0.3980 0.5092 0.5092 0.1758 0.1758 0.0851 0.0851 0.4485 0.2685 0.2685 0.3397 0.3397 0.3669 0.3501 0.1726 0.1726 0.1832 0.1935 0.3003 0.2794 0.2794 0.2350 0.2701 0.2487 0.2584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.42203922 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403188.68035794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.41900145 PAW double counting = 61748.39580777 -60126.96815793 entropy T*S EENTRO = 0.01912287 eigenvalues EBANDS = -2278.68585985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61995255 eV energy without entropy = -415.63907543 energy(sigma->0) = -415.62632685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13088 total energy-change (2. order) :-0.9709263E-03 (-0.2830273E-03) number of electron 674.0000009 magnetization 6.5874290 augmentation part 199.8182899 magnetization 5.0848011 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.599398 electrons x Angstroem Tr[quadrupol] -14431.230042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010511 eV added-field ion interaction -35.446553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68062E+00 rms(broyden)= 0.68062E+00 rms(prec ) = 0.73102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7607 7.2437 2.2369 2.2369 2.0149 1.2580 1.2580 0.6504 0.6504 0.9696 0.9009 0.9009 0.8329 0.8329 0.7604 0.6906 0.1788 0.1788 0.4402 0.4402 0.5599 0.4609 0.4609 0.0960 0.0960 0.0977 0.2318 0.2318 0.3889 0.3395 0.3395 0.1724 0.1724 0.1829 0.3177 0.2357 0.2861 0.2861 0.2803 0.2513 0.2629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.19522882 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403186.04656923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.38435333 PAW double counting = 61745.35767522 -60123.93574753 entropy T*S EENTRO = 0.01878236 eigenvalues EBANDS = -2282.05309830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62092348 eV energy without entropy = -415.63970584 energy(sigma->0) = -415.62718427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17911 total energy-change (2. order) :-0.1245382E+00 (-0.1162249E-01) number of electron 674.0000009 magnetization 6.4856379 augmentation part 199.7932071 magnetization 5.0209733 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.647806 electrons x Angstroem Tr[quadrupol] -14431.675150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012277 eV added-field ion interaction -38.309232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54025E+00 rms(broyden)= 0.54025E+00 rms(prec ) = 0.59823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7540 7.2230 2.2745 2.2745 1.9832 1.2994 1.2994 0.9888 0.9024 0.9024 0.6306 0.6306 0.7945 0.7945 0.7601 0.7352 0.1829 0.1829 0.4597 0.4597 0.5600 0.0966 0.0966 0.4836 0.4261 0.4261 0.0956 0.2374 0.2374 0.3875 0.1668 0.1773 0.1773 0.3350 0.3350 0.2305 0.3147 0.2502 0.2796 0.2796 0.2808 0.2628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.33078351 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403193.54533620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37811179 PAW double counting = 61798.71517421 -60177.29029087 entropy T*S EENTRO = 0.02071394 eigenvalues EBANDS = -2271.81306995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74546171 eV energy without entropy = -415.76617565 energy(sigma->0) = -415.75236635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17203 total energy-change (2. order) : 0.5653094E-02 (-0.1912388E-02) number of electron 674.0000009 magnetization 5.7233812 augmentation part 199.7936505 magnetization 4.2513328 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.636216 electrons x Angstroem Tr[quadrupol] -14431.473728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011842 eV added-field ion interaction -37.623857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54799E+00 rms(broyden)= 0.54799E+00 rms(prec ) = 0.60690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7551 7.2770 2.2883 2.2883 1.9850 1.3235 1.3235 1.0366 0.9947 0.7000 0.7000 0.7877 0.7877 0.7800 0.7800 0.6964 0.1929 0.1929 0.5016 0.5016 0.5517 0.4824 0.4824 0.4988 0.0914 0.0914 0.1103 0.2351 0.2351 0.4014 0.3832 0.1694 0.1694 0.1797 0.3176 0.3176 0.3134 0.2425 0.2425 0.2796 0.2603 0.2603 0.2626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.01659396 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403188.15306358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33347359 PAW double counting = 61795.54016247 -60174.13571496 entropy T*S EENTRO = 0.02076982 eigenvalues EBANDS = -2277.82048176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.73980861 eV energy without entropy = -415.76057843 energy(sigma->0) = -415.74673188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17888 total energy-change (2. order) : 0.1576244E+00 (-0.4348189E-01) number of electron 674.0000009 magnetization 4.7882188 augmentation part 200.2046901 magnetization 3.9016141 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.502176 electrons x Angstroem Tr[quadrupol] -14430.135756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007378 eV added-field ion interaction -29.697132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38937E+00 rms(broyden)= 0.38596E+00 rms(prec ) = 0.38744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7645 7.3844 2.2984 2.2984 2.0951 1.4175 1.2704 1.2704 0.9755 0.6825 0.6825 0.7315 0.7315 0.8189 0.8189 0.7742 0.7062 0.2008 0.2008 0.6000 0.6000 0.4312 0.4312 0.0992 0.0992 0.2127 0.2127 0.1109 0.4771 0.4322 0.4322 0.3933 0.1538 0.1764 0.1801 0.3182 0.3055 0.3055 0.2245 0.2971 0.2416 0.2474 0.2622 0.2696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.94778238 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403148.18276569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26077660 PAW double counting = 61791.14031598 -60169.78182141 entropy T*S EENTRO = 0.01451712 eigenvalues EBANDS = -2325.43944106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58218421 eV energy without entropy = -415.59670133 energy(sigma->0) = -415.58702325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17815 total energy-change (2. order) :-0.4149042E+00 (-0.4008302E-02) number of electron 674.0000009 magnetization 2.7936190 augmentation part 200.2278513 magnetization 1.9823544 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.423536 electrons x Angstroem Tr[quadrupol] -14429.395019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005248 eV added-field ion interaction -25.046626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32431E+00 rms(broyden)= 0.32411E+00 rms(prec ) = 0.32680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7789 7.4415 2.7440 2.2983 2.2983 1.5238 1.2996 1.2996 1.0114 0.6631 0.6631 0.7473 0.7473 0.8238 0.8238 0.7740 0.7011 0.6869 0.1928 0.1928 0.5613 0.5613 0.4529 0.4529 0.0986 0.0986 0.2145 0.2145 0.4516 0.4288 0.1111 0.3933 0.1668 0.1668 0.1799 0.2111 0.3395 0.3162 0.3162 0.2365 0.2959 0.2959 0.2486 0.2635 0.2635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.60041860 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403124.23508461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91453883 PAW double counting = 61791.24486608 -60169.91221653 entropy T*S EENTRO = 0.01155702 eigenvalues EBANDS = -2354.07961963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99708839 eV energy without entropy = -416.00864540 energy(sigma->0) = -416.00094072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17899 total energy-change (2. order) :-0.2004747E+00 (-0.4744673E-02) number of electron 674.0000009 magnetization 1.9301218 augmentation part 200.2628287 magnetization 1.4099204 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.334332 electrons x Angstroem Tr[quadrupol] -14428.328485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003270 eV added-field ion interaction -19.771371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30017E+00 rms(broyden)= 0.30016E+00 rms(prec ) = 0.30491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7116 4.2279 4.2279 1.6263 1.5223 1.5223 0.9656 0.9656 0.9359 0.9359 0.8292 0.8292 0.6616 0.6616 0.6475 0.6475 0.6144 0.5535 0.5535 0.1557 0.1557 0.4777 0.4777 0.0816 0.0816 0.0817 0.2949 0.2949 0.3884 0.3617 0.3250 0.1773 0.1845 0.3094 0.1999 0.2064 0.2369 0.2369 0.2512 0.2685 0.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.87765102 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403091.09223212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72793336 PAW double counting = 61786.83928619 -60165.53855142 entropy T*S EENTRO = 0.00377674 eigenvalues EBANDS = -2392.47387871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19756309 eV energy without entropy = -416.20133983 energy(sigma->0) = -416.19882201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17403 total energy-change (2. order) :-0.1449055E+00 (-0.1747992E-02) number of electron 674.0000009 magnetization 1.4907059 augmentation part 200.2674432 magnetization 1.1508267 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.339264 electrons x Angstroem Tr[quadrupol] -14428.078826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003367 eV added-field ion interaction -20.063001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29505E+00 rms(broyden)= 0.29505E+00 rms(prec ) = 0.29933E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7250 4.4800 4.4800 1.6431 1.5274 1.5274 1.0528 1.0528 0.9191 0.9191 0.8252 0.8252 0.6438 0.6438 0.7314 0.6876 0.6876 0.6268 0.1586 0.1586 0.5242 0.5242 0.4509 0.4509 0.0828 0.0828 0.0812 0.2808 0.2808 0.3554 0.3554 0.3077 0.2915 0.2915 0.2655 0.2655 0.2545 0.1746 0.1871 0.2223 0.2007 0.2048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.58592415 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403083.34928690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55485064 PAW double counting = 61760.96545188 -60139.66473121 entropy T*S EENTRO = 0.00120717 eigenvalues EBANDS = -2399.89433620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34246861 eV energy without entropy = -416.34367579 energy(sigma->0) = -416.34287101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17262 total energy-change (2. order) :-0.6845095E-01 (-0.1936505E-02) number of electron 674.0000009 magnetization 0.9612709 augmentation part 200.2601011 magnetization 0.7354172 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.348181 electrons x Angstroem Tr[quadrupol] -14427.943755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003547 eV added-field ion interaction -19.551488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26307E+00 rms(broyden)= 0.26307E+00 rms(prec ) = 0.26820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7416 4.7135 4.7135 1.7724 1.5348 1.5348 1.2760 1.0320 0.9199 0.9199 0.8389 0.8389 0.6594 0.6594 0.7316 0.7316 0.7316 0.1519 0.1519 0.0839 0.0839 0.6019 0.5418 0.5418 0.5006 0.5006 0.0811 0.2718 0.2718 0.3940 0.3940 0.1756 0.1828 0.1910 0.2047 0.2253 0.2504 0.2624 0.2624 0.3236 0.3081 0.2898 0.2898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.09725814 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403078.55974098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47963873 PAW double counting = 61759.55746486 -60138.24211809 entropy T*S EENTRO = 0.00026366 eigenvalues EBANDS = -2405.20213774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41091956 eV energy without entropy = -416.41118322 energy(sigma->0) = -416.41100745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17116 total energy-change (2. order) :-0.3960419E-01 (-0.1226846E-02) number of electron 674.0000009 magnetization 0.1668443 augmentation part 200.2592167 magnetization 0.0755201 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.338050 electrons x Angstroem Tr[quadrupol] -14427.602911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003343 eV added-field ion interaction -18.982587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24320E+00 rms(broyden)= 0.24320E+00 rms(prec ) = 0.24948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7649 5.1601 5.1601 1.8894 1.5213 1.5213 1.4405 0.9764 0.7241 0.7241 0.8909 0.8909 0.8298 0.8298 0.8413 0.8413 0.6607 0.6215 0.6215 0.5145 0.5134 0.4861 0.4861 0.1512 0.1512 0.0835 0.0835 0.0812 0.3997 0.3000 0.3000 0.1491 0.3448 0.1815 0.1917 0.1934 0.2340 0.2340 0.3060 0.3034 0.2827 0.2781 0.2458 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.66636236 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403069.35898159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44198680 PAW double counting = 61763.92412365 -60142.59695199 entropy T*S EENTRO = -0.00032346 eigenvalues EBANDS = -2414.98519138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45052376 eV energy without entropy = -416.45020029 energy(sigma->0) = -416.45041593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17175 total energy-change (2. order) :-0.4559822E-01 (-0.7495148E-03) number of electron 674.0000009 magnetization -0.1243159 augmentation part 200.2654104 magnetization -0.0274946 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.303682 electrons x Angstroem Tr[quadrupol] -14426.937162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002698 eV added-field ion interaction -17.052736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22340E+00 rms(broyden)= 0.22340E+00 rms(prec ) = 0.23101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7997 5.6759 5.6759 1.8940 1.8940 1.4904 1.4904 1.0526 1.0526 1.0116 0.7351 0.7351 0.7818 0.7818 0.8091 0.8091 0.7124 0.7124 0.6314 0.0789 0.0789 0.1672 0.1672 0.5704 0.5228 0.5228 0.4869 0.4869 0.0799 0.1093 0.3662 0.1785 0.1917 0.1937 0.2111 0.2111 0.3117 0.3117 0.3227 0.3227 0.2494 0.2595 0.2635 0.2933 0.2817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.59685857 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403051.89950541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41227462 PAW double counting = 61772.14235540 -60150.79424545 entropy T*S EENTRO = -0.00011561 eigenvalues EBANDS = -2434.41219595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49612198 eV energy without entropy = -416.49600637 energy(sigma->0) = -416.49608344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16684 total energy-change (2. order) : 0.1973533E-01 (-0.1453697E-02) number of electron 674.0000009 magnetization 0.6551022 augmentation part 200.2649825 magnetization 0.8631067 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.300744 electrons x Angstroem Tr[quadrupol] -14426.636898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002646 eV added-field ion interaction -15.990442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20962E+00 rms(broyden)= 0.20962E+00 rms(prec ) = 0.21633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7229 3.8331 3.8331 2.6949 1.5628 1.2670 1.2670 0.9907 0.9907 0.7729 0.7729 0.7173 0.7173 0.7275 0.6275 0.6275 0.6489 0.6489 0.0751 0.0751 0.5622 0.4952 0.4952 0.4463 0.0827 0.2096 0.2096 0.3923 0.1346 0.3048 0.3048 0.3110 0.3003 0.3003 0.2685 0.2568 0.1807 0.1870 0.1975 0.2122 0.2122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.65920488 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403044.88282855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40940663 PAW double counting = 61784.43201712 -60163.04895835 entropy T*S EENTRO = 0.00064766 eigenvalues EBANDS = -2442.50432791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47638665 eV energy without entropy = -416.47703431 energy(sigma->0) = -416.47660254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16756 total energy-change (2. order) : 0.1798585E-01 (-0.6191452E-03) number of electron 674.0000009 magnetization 0.2599990 augmentation part 200.2570877 magnetization 0.2915063 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.326787 electrons x Angstroem Tr[quadrupol] -14427.001029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003124 eV added-field ion interaction -17.375153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21166E+00 rms(broyden)= 0.21166E+00 rms(prec ) = 0.21602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7417 4.4959 4.4959 2.3995 1.5639 1.2752 1.2752 0.9909 0.9909 0.7450 0.7450 0.7394 0.7394 0.6934 0.6934 0.6732 0.6410 0.6410 0.5653 0.4881 0.4881 0.0749 0.0749 0.4595 0.1961 0.1961 0.0921 0.4212 0.1263 0.3478 0.3478 0.3173 0.3173 0.3111 0.2859 0.2617 0.2474 0.1786 0.1869 0.1969 0.2200 0.2106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.27401518 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403056.50475695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41027891 PAW double counting = 61781.51284030 -60160.12709068 entropy T*S EENTRO = -0.00047184 eigenvalues EBANDS = -2429.48166757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45840080 eV energy without entropy = -416.45792896 energy(sigma->0) = -416.45824352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15775 total energy-change (2. order) :-0.1262516E-01 (-0.4308763E-03) number of electron 674.0000009 magnetization 0.2505277 augmentation part 200.2631839 magnetization 0.3674441 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.291963 electrons x Angstroem Tr[quadrupol] -14426.501087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002494 eV added-field ion interaction -15.523541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18983E+00 rms(broyden)= 0.18983E+00 rms(prec ) = 0.19616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7541 4.7388 4.7388 2.3837 1.4450 1.3160 1.3160 0.9287 0.9287 0.9271 0.9271 0.7602 0.7602 0.7099 0.7099 0.6386 0.6386 0.6589 0.6220 0.5416 0.5416 0.0754 0.0754 0.5002 0.0890 0.1793 0.1793 0.4413 0.1415 0.4036 0.1830 0.1830 0.1964 0.2090 0.2217 0.2464 0.2570 0.3201 0.3201 0.2881 0.3099 0.3099 0.3092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.12625806 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403043.87193277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42015116 PAW double counting = 61791.87617718 -60170.47561487 entropy T*S EENTRO = -0.00008955 eigenvalues EBANDS = -2444.00442703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47102596 eV energy without entropy = -416.47093641 energy(sigma->0) = -416.47099611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13917 total energy-change (2. order) : 0.1256528E-01 (-0.2864598E-03) number of electron 674.0000009 magnetization 0.4603850 augmentation part 200.2673839 magnetization 0.5700209 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.274562 electrons x Angstroem Tr[quadrupol] -14426.201686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002205 eV added-field ion interaction -14.598358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17582E+00 rms(broyden)= 0.17582E+00 rms(prec ) = 0.18254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7625 4.6831 4.6831 2.4083 1.5739 1.5739 1.3863 1.0852 1.0852 0.9409 0.7271 0.7271 0.8616 0.7439 0.7439 0.6556 0.6556 0.6805 0.6176 0.6176 0.5234 0.5234 0.0742 0.0742 0.1619 0.1619 0.0871 0.4347 0.4347 0.1481 0.3769 0.1830 0.1830 0.1937 0.2038 0.3044 0.3044 0.2248 0.2466 0.2579 0.3290 0.2856 0.3104 0.3104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.05172865 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403037.18619427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44493098 PAW double counting = 61799.47538322 -60178.06621484 entropy T*S EENTRO = -0.00021879 eigenvalues EBANDS = -2451.63632749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45846068 eV energy without entropy = -416.45824189 energy(sigma->0) = -416.45838775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12380 total energy-change (2. order) : 0.7760629E-02 (-0.8680693E-04) number of electron 674.0000009 magnetization 0.7171499 augmentation part 200.2668906 magnetization 0.7812325 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.273824 electrons x Angstroem Tr[quadrupol] -14426.035704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002194 eV added-field ion interaction -14.559098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16979E+00 rms(broyden)= 0.16979E+00 rms(prec ) = 0.17602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7643 4.3856 4.3856 2.4888 1.9373 1.9373 1.3845 1.1206 1.1206 0.9566 0.8019 0.8019 0.8514 0.6734 0.6734 0.6671 0.6671 0.6806 0.6335 0.6335 0.5289 0.5289 0.5381 0.0826 0.0826 0.1701 0.1701 0.0862 0.4197 0.4197 0.3554 0.1479 0.3314 0.3062 0.3062 0.1824 0.1824 0.1939 0.2044 0.3077 0.2829 0.2739 0.2466 0.2581 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.09100137 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403034.90670121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43458058 PAW double counting = 61803.35833328 -60181.93686979 entropy T*S EENTRO = -0.00041595 eigenvalues EBANDS = -2453.94908019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45070005 eV energy without entropy = -416.45028410 energy(sigma->0) = -416.45056140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14534 total energy-change (2. order) :-0.9715622E-02 (-0.4315062E-03) number of electron 674.0000009 magnetization 0.8069133 augmentation part 200.2651491 magnetization 0.8226470 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.275446 electrons x Angstroem Tr[quadrupol] -14425.825843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002220 eV added-field ion interaction -14.645342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16981E+00 rms(broyden)= 0.16980E+00 rms(prec ) = 0.17547E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7292 3.7492 3.7492 2.1659 1.6113 1.6113 1.2549 1.0079 1.0079 0.9570 0.8453 0.8453 0.6867 0.6867 0.5579 0.5579 0.6748 0.6748 0.6573 0.6369 0.1920 0.1920 0.1014 0.1014 0.4894 0.0886 0.4111 0.3798 0.1610 0.1834 0.1834 0.2044 0.3111 0.3111 0.3270 0.2966 0.2803 0.2803 0.2570 0.2468 0.2325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.00473043 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403032.25930054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38763207 PAW double counting = 61806.87663489 -60185.44082185 entropy T*S EENTRO = -0.00053044 eigenvalues EBANDS = -2456.48721208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46041567 eV energy without entropy = -416.45988523 energy(sigma->0) = -416.46023886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15569 total energy-change (2. order) :-0.8707934E-01 (-0.5342538E-03) number of electron 674.0000009 magnetization 0.8017825 augmentation part 200.2704941 magnetization 0.7730697 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.255427 electrons x Angstroem Tr[quadrupol] -14425.308233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001909 eV added-field ion interaction -13.580969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15326E+00 rms(broyden)= 0.15326E+00 rms(prec ) = 0.15941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7393 3.7649 3.7649 2.3215 1.6375 1.4219 1.4219 1.4598 1.0851 0.9301 0.8629 0.8629 0.5100 0.5100 0.6855 0.6855 0.6492 0.6492 0.6666 0.6666 0.2231 0.2231 0.5668 0.1023 0.1023 0.0847 0.4087 0.4087 0.1641 0.1835 0.1835 0.3558 0.3253 0.3253 0.3273 0.2023 0.2875 0.2875 0.2456 0.2621 0.2554 0.2302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.06941442 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403021.49879447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29439032 PAW double counting = 61817.05867422 -60195.61249017 entropy T*S EENTRO = -0.00061014 eigenvalues EBANDS = -2468.31653106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54749502 eV energy without entropy = -416.54688488 energy(sigma->0) = -416.54729164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 107) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15988 total energy-change (2. order) : 0.8068542E-02 (-0.1767479E-02) number of electron 674.0000009 magnetization 0.7209388 augmentation part 200.2699577 magnetization 0.7192525 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.256164 electrons x Angstroem Tr[quadrupol] -14425.028785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001920 eV added-field ion interaction -13.620120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17295E+00 rms(broyden)= 0.17295E+00 rms(prec ) = 0.17823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7790 5.5317 2.8721 2.8721 1.9487 1.4708 1.4708 1.4330 1.0222 1.0222 0.9257 0.5646 0.5646 0.7921 0.7921 0.6679 0.6679 0.7043 0.6665 0.5979 0.5979 0.2236 0.2236 0.0805 0.0805 0.1096 0.4364 0.4031 0.4031 0.1462 0.3696 0.1845 0.1845 0.1994 0.3164 0.3164 0.3067 0.2760 0.2760 0.2469 0.2627 0.2562 0.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.03025240 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403016.81055186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25026220 PAW double counting = 61825.82795191 -60204.37246370 entropy T*S EENTRO = -0.00055378 eigenvalues EBANDS = -2472.92277550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53942648 eV energy without entropy = -416.53887269 energy(sigma->0) = -416.53924188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 108) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13818 total energy-change (2. order) :-0.4554300E-01 (-0.1445429E-03) number of electron 674.0000009 magnetization 0.5858338 augmentation part 200.2748761 magnetization 0.5956124 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.237827 electrons x Angstroem Tr[quadrupol] -14424.547713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001655 eV added-field ion interaction -14.064350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16742E+00 rms(broyden)= 0.16742E+00 rms(prec ) = 0.17344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8151 6.7848 2.9431 2.9431 1.9518 1.5210 1.5210 1.4709 1.1112 1.1112 0.9461 0.5521 0.5521 0.8220 0.8220 0.6295 0.6295 0.7173 0.6655 0.6399 0.6399 0.2469 0.2469 0.5605 0.0748 0.0748 0.4314 0.4314 0.1108 0.3815 0.1486 0.3505 0.1843 0.1843 0.1972 0.3282 0.2287 0.2838 0.2838 0.2474 0.2563 0.2750 0.2750 0.2724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.58628785 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403008.05782843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19753601 PAW double counting = 61837.78633777 -60216.32955431 entropy T*S EENTRO = -0.00051731 eigenvalues EBANDS = -2481.22568292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58496948 eV energy without entropy = -416.58445217 energy(sigma->0) = -416.58479704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 109) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14306 total energy-change (2. order) :-0.6182612E-01 (-0.3774524E-03) number of electron 674.0000009 magnetization 0.3477998 augmentation part 200.2807319 magnetization 0.3687036 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.215350 electrons x Angstroem Tr[quadrupol] -14423.979761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001357 eV added-field ion interaction -16.590269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14410E+00 rms(broyden)= 0.14410E+00 rms(prec ) = 0.15138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8307 7.0220 3.1126 3.1126 1.9618 1.5537 1.5537 1.3200 1.2720 1.2720 0.9467 0.8556 0.8556 0.7114 0.7114 0.5105 0.5105 0.7518 0.2738 0.2738 0.6448 0.6448 0.6551 0.6063 0.0767 0.0767 0.5070 0.1080 0.4187 0.1464 0.3647 0.3647 0.1854 0.1854 0.1965 0.3357 0.3213 0.2287 0.2939 0.2939 0.2692 0.2692 0.2748 0.2503 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.06066673 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -402999.17433099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15542107 PAW double counting = 61847.23477168 -60225.78045528 entropy T*S EENTRO = -0.00056039 eigenvalues EBANDS = -2487.60076029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64679560 eV energy without entropy = -416.64623521 energy(sigma->0) = -416.64660880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 110) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15886 total energy-change (2. order) :-0.8563207E-01 (-0.1129626E-02) number of electron 674.0000009 magnetization 0.0826911 augmentation part 200.2882700 magnetization 0.1205795 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.183215 electrons x Angstroem Tr[quadrupol] -14423.444802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000982 eV added-field ion interaction -16.301215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10816E+00 rms(broyden)= 0.10816E+00 rms(prec ) = 0.11919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7736 3.7393 3.7393 2.3390 2.3390 1.4741 1.1417 1.1417 1.2143 1.0785 1.0323 0.8750 0.8750 0.8186 0.7113 0.7113 0.3012 0.3012 0.6140 0.6140 0.4609 0.4609 0.1006 0.1006 0.1022 0.4354 0.3917 0.3917 0.3355 0.3355 0.1799 0.1911 0.2051 0.3137 0.3137 0.2941 0.2858 0.2587 0.2491 0.2395 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.35009579 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -402987.82498013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10747917 PAW double counting = 61859.30022360 -60237.85183639 entropy T*S EENTRO = -0.00056859 eigenvalues EBANDS = -2499.27129297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73242767 eV energy without entropy = -416.73185908 energy(sigma->0) = -416.73223814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 111) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16006 total energy-change (2. order) :-0.5765074E-01 (-0.1402080E-02) number of electron 674.0000009 magnetization -0.0030778 augmentation part 200.2950552 magnetization 0.0545036 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.154912 electrons x Angstroem Tr[quadrupol] -14423.158116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000702 eV added-field ion interaction -14.245236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87023E-01 rms(broyden)= 0.87022E-01 rms(prec ) = 0.10249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7909 4.2660 4.2660 2.4413 2.0611 1.4875 1.2982 1.0910 1.0910 1.1020 1.0342 0.8718 0.8718 0.8345 0.7761 0.7761 0.3043 0.3043 0.6255 0.6255 0.1052 0.1052 0.1019 0.4675 0.4675 0.4155 0.4155 0.4426 0.3873 0.3292 0.3292 0.1797 0.1912 0.2023 0.3183 0.2957 0.2812 0.2812 0.2562 0.2483 0.2392 0.2392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.40635490 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -402979.15611784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08741754 PAW double counting = 61867.16400017 -60245.72289480 entropy T*S EENTRO = -0.00052434 eigenvalues EBANDS = -2510.02676588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79007840 eV energy without entropy = -416.78955406 energy(sigma->0) = -416.78990362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 112) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12641 total energy-change (2. order) :-0.2924388E-01 (-0.6651711E-04) number of electron 674.0000009 magnetization -0.0807101 augmentation part 200.2954612 magnetization -0.0179784 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.155548 electrons x Angstroem Tr[quadrupol] -14423.128490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000708 eV added-field ion interaction -14.303686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85271E-01 rms(broyden)= 0.85271E-01 rms(prec ) = 0.10097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8398 5.2204 5.2204 2.4607 1.8038 1.8038 1.4698 0.9817 0.9817 1.2022 1.0343 0.9830 0.8805 0.8805 0.8333 0.8333 0.3106 0.3106 0.6502 0.6076 0.6076 0.4681 0.4681 0.0917 0.0917 0.4418 0.4418 0.1207 0.3870 0.3358 0.3358 0.1826 0.1893 0.1986 0.3148 0.3012 0.2863 0.2863 0.2565 0.2483 0.2391 0.2391 0.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.34789895 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -402978.36907514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05407842 PAW double counting = 61868.99596962 -60247.55478690 entropy T*S EENTRO = -0.00055696 eigenvalues EBANDS = -2510.75130214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81932228 eV energy without entropy = -416.81876532 energy(sigma->0) = -416.81913663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 113) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12663 total energy-change (2. order) :-0.5445526E-01 (-0.7955781E-04) number of electron 674.0000009 magnetization -0.1734726 augmentation part 200.2952369 magnetization -0.1111719 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.158692 electrons x Angstroem Tr[quadrupol] -14423.113313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000737 eV added-field ion interaction -14.119366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82324E-01 rms(broyden)= 0.82324E-01 rms(prec ) = 0.97830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8700 7.6255 4.2855 2.1948 2.1948 1.8118 1.4473 1.2396 0.9839 0.9839 1.0797 1.0262 0.8856 0.8856 0.7978 0.7930 0.3466 0.3466 0.6942 0.6168 0.6168 0.4962 0.4962 0.0889 0.0889 0.4511 0.4511 0.1215 0.3880 0.3494 0.3193 0.3193 0.1771 0.1888 0.1985 0.3168 0.2962 0.2858 0.2858 0.2297 0.2384 0.2464 0.2536 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.53218936 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -402977.83445125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99304618 PAW double counting = 61872.63341810 -60251.18473069 entropy T*S EENTRO = -0.00054623 eigenvalues EBANDS = -2511.47115488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87377754 eV energy without entropy = -416.87323132 energy(sigma->0) = -416.87359547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 114) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11129 total energy-change (2. order) :-0.3079111E-01 (-0.3340198E-04) number of electron 674.0000009 magnetization -0.2251679 augmentation part 200.2943022 magnetization -0.1491154 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.164804 electrons x Angstroem Tr[quadrupol] -14423.159899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000795 eV added-field ion interaction -14.171447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80516E-01 rms(broyden)= 0.80516E-01 rms(prec ) = 0.95768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9031 8.9993 4.2424 2.1901 2.1901 1.8619 1.4753 1.3995 0.9419 0.9419 0.9550 0.9550 1.0956 1.0116 0.7998 0.7998 0.7307 0.7307 0.3792 0.3792 0.6045 0.6045 0.0886 0.0886 0.4490 0.4490 0.4505 0.4505 0.1238 0.3876 0.3539 0.3178 0.3178 0.1771 0.1895 0.1949 0.2195 0.3152 0.2963 0.2864 0.2864 0.2372 0.2464 0.2536 0.2686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.48005064 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -402978.64934896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95266287 PAW double counting = 61873.42873309 -60251.97201475 entropy T*S EENTRO = -0.00051969 eigenvalues EBANDS = -2510.60258371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90456866 eV energy without entropy = -416.90404897 energy(sigma->0) = -416.90439543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 115) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10728 total energy-change (2. order) :-0.2345507E-01 (-0.3039295E-04) number of electron 674.0000009 magnetization -0.2277952 augmentation part 200.2922818 magnetization -0.1427424 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.172470 electrons x Angstroem Tr[quadrupol] -14423.288909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000870 eV added-field ion interaction -14.316044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78980E-01 rms(broyden)= 0.78980E-01 rms(prec ) = 0.94146E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8601 6.7728 3.3087 2.3025 2.3025 1.8546 1.4312 1.0683 1.0683 1.0948 1.0948 0.9621 0.9621 0.8514 0.6968 0.6968 0.6508 0.5940 0.0345 0.5257 0.5257 0.2428 0.2428 0.3615 0.3615 0.4210 0.3741 0.3550 0.3550 0.1887 0.1887 0.1857 0.1918 0.3145 0.2948 0.2948 0.2164 0.2753 0.2417 0.2417 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.33537803 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -402981.37376667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92355430 PAW double counting = 61873.32293424 -60251.86252938 entropy T*S EENTRO = -0.00045920 eigenvalues EBANDS = -2507.73158691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92802373 eV energy without entropy = -416.92756453 energy(sigma->0) = -416.92787066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 116) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10871 total energy-change (2. order) :-0.8448933E-02 (-0.2630777E-04) number of electron 674.0000009 magnetization -0.2511301 augmentation part 200.2894695 magnetization -0.1681886 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.182751 electrons x Angstroem Tr[quadrupol] -14423.305738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000977 eV added-field ion interaction -16.805243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77560E-01 rms(broyden)= 0.77560E-01 rms(prec ) = 0.91860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8875 7.9452 3.3463 2.4608 2.1137 2.1137 1.1114 1.1114 1.3603 1.1483 1.1483 0.9921 0.8793 0.8793 0.7067 0.7067 0.7068 0.0430 0.6016 0.5378 0.5378 0.2451 0.2451 0.3634 0.3634 0.4148 0.1869 0.1869 0.1857 0.1926 0.3711 0.3711 0.3407 0.3407 0.2164 0.2394 0.2394 0.3167 0.2957 0.2901 0.2727 0.2573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.84607247 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -402984.39660430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90930785 PAW double counting = 61871.68418991 -60250.22019101 entropy T*S EENTRO = -0.00050340 eigenvalues EBANDS = -2502.21719605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93647266 eV energy without entropy = -416.93596927 energy(sigma->0) = -416.93630486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 117) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10793 total energy-change (2. order) :-0.1190670E-01 (-0.2820102E-04) number of electron 674.0000009 magnetization -0.2332967 augmentation part 200.2874885 magnetization -0.1514910 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.192193 electrons x Angstroem Tr[quadrupol] -14423.347210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001081 eV added-field ion interaction -18.820351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74795E-01 rms(broyden)= 0.74795E-01 rms(prec ) = 0.89005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9170 8.5991 3.8361 2.6188 2.0763 2.0763 1.1339 1.1339 1.3447 1.3447 1.1330 1.1330 0.8789 0.8789 0.8407 0.6461 0.6461 0.6456 0.6456 0.0411 0.2680 0.2680 0.5260 0.4977 0.3445 0.3445 0.4115 0.1876 0.1876 0.1869 0.1915 0.3750 0.3602 0.2127 0.2335 0.2335 0.3341 0.3174 0.2962 0.2903 0.2715 0.2575 0.2648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.83086046 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -402987.22777922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88870604 PAW double counting = 61872.05989641 -60250.59417161 entropy T*S EENTRO = -0.00050578 eigenvalues EBANDS = -2497.36383752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94837936 eV energy without entropy = -416.94787358 energy(sigma->0) = -416.94821077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 118) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11103 total energy-change (2. order) :-0.1197015E-03 (-0.3133602E-04) number of electron 674.0000009 magnetization -0.2272434 augmentation part 200.2849520 magnetization -0.1513904 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.206106 electrons x Angstroem Tr[quadrupol] -14423.504097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001243 eV added-field ion interaction -19.567795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72393E-01 rms(broyden)= 0.72393E-01 rms(prec ) = 0.86055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 9.3256 4.3348 2.8574 2.1289 2.1289 1.5222 1.5222 1.2209 1.2209 1.1532 1.1532 0.9082 0.8736 0.8736 0.6981 0.6202 0.6202 0.6603 0.6156 0.0240 0.5442 0.2588 0.2588 0.3520 0.3520 0.4152 0.3866 0.3866 0.3643 0.1881 0.1881 0.1891 0.1891 0.2111 0.2229 0.2229 0.3246 0.3246 0.2961 0.2864 0.2721 0.2555 0.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.08325441 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -402991.34763065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87860584 PAW double counting = 61871.91495426 -60250.44934550 entropy T*S EENTRO = -0.00050844 eigenvalues EBANDS = -2492.48628085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94849907 eV energy without entropy = -416.94799062 energy(sigma->0) = -416.94832958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 119) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10541 total energy-change (2. order) : 0.2287853E-02 (-0.2375869E-04) number of electron 674.0000009 magnetization -0.2190313 augmentation part 200.2824995 magnetization -0.1455974 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.218787 electrons x Angstroem Tr[quadrupol] -14423.623787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001400 eV added-field ion interaction -20.771743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70485E-01 rms(broyden)= 0.70485E-01 rms(prec ) = 0.83726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9997 9.5082 5.9957 2.8474 2.1801 2.1801 1.7535 1.5765 1.1795 1.1795 1.2513 1.0894 1.0894 0.8369 0.8369 0.7276 0.6535 0.6535 0.6672 0.6128 0.0237 0.2535 0.2535 0.5353 0.3785 0.3785 0.4420 0.4350 0.3687 0.3645 0.1834 0.1834 0.1873 0.1873 0.2014 0.2147 0.3410 0.3226 0.3152 0.2358 0.2867 0.2867 0.2728 0.2569 0.2583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.87914885 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -402995.08210574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87227414 PAW double counting = 61871.91240255 -60250.44658653 entropy T*S EENTRO = -0.00050900 eigenvalues EBANDS = -2487.53928733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94621121 eV energy without entropy = -416.94570221 energy(sigma->0) = -416.94604154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 120) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10037 total energy-change (2. order) : 0.3858307E-02 (-0.1750789E-04) number of electron 674.0000009 magnetization -0.0579767 augmentation part 200.2803671 magnetization 0.0122815 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.229908 electrons x Angstroem Tr[quadrupol] -14423.768025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001546 eV added-field ion interaction -21.141611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68438E-01 rms(broyden)= 0.68438E-01 rms(prec ) = 0.81365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9439 8.2549 3.3027 3.3027 3.1690 1.8766 1.3730 0.9162 0.9162 1.1225 0.9659 0.9659 0.9584 0.9584 0.7510 0.7510 0.7264 0.6886 0.6049 0.0325 0.4879 0.4079 0.4079 0.4021 0.3653 0.3653 0.3528 0.1838 0.1838 0.1768 0.1933 0.1933 0.2101 0.2260 0.3103 0.3103 0.2891 0.2530 0.2586 0.2707 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.50913540 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -402998.53662861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86974067 PAW double counting = 61871.96003726 -60250.49475345 entropy T*S EENTRO = -0.00052591 eigenvalues EBANDS = -2483.70781013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94235290 eV energy without entropy = -416.94182700 energy(sigma->0) = -416.94217760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 121) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16181 total energy-change (2. order) : 0.3250456E-01 (-0.1071186E-02) number of electron 674.0000009 magnetization -0.0726638 augmentation part 200.2686179 magnetization -0.0119187 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.279823 electrons x Angstroem Tr[quadrupol] -14424.370857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002291 eV added-field ion interaction -23.226986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82697E-01 rms(broyden)= 0.82696E-01 rms(prec ) = 0.90848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9453 8.2740 3.3563 3.3563 3.2688 1.9694 1.3698 1.0214 1.0214 1.1230 1.0201 1.0201 1.0061 0.9063 0.7534 0.7534 0.7246 0.6780 0.5989 0.0334 0.5094 0.5094 0.4200 0.4200 0.1253 0.3905 0.1635 0.1878 0.1944 0.1944 0.2049 0.2154 0.3573 0.3347 0.3347 0.3038 0.3038 0.2847 0.2518 0.2710 0.2667 0.2574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.42301589 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403013.55571914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86477664 PAW double counting = 61869.03862721 -60247.56151966 entropy T*S EENTRO = -0.00060853 eigenvalues EBANDS = -2466.57687262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90984834 eV energy without entropy = -416.90923981 energy(sigma->0) = -416.90964550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 122) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10027 total energy-change (2. order) :-0.3237978E-03 (-0.1222942E-04) number of electron 674.0000009 magnetization -0.0929471 augmentation part 200.2689297 magnetization -0.0293382 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.282900 electrons x Angstroem Tr[quadrupol] -14424.516447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002341 eV added-field ion interaction -20.950172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81938E-01 rms(broyden)= 0.81937E-01 rms(prec ) = 0.90120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9874 8.2647 4.4419 4.4419 3.0337 1.9844 1.4713 1.0036 1.0036 1.1773 1.1773 1.0203 1.0203 0.8382 0.8382 0.8818 0.7210 0.6604 0.6277 0.6277 0.0355 0.4983 0.0854 0.3959 0.3959 0.3983 0.1774 0.1774 0.3560 0.3421 0.3306 0.3306 0.2990 0.2990 0.2816 0.2707 0.2614 0.2575 0.1986 0.1986 0.2009 0.2262 0.2188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.69977942 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403014.10911927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86241390 PAW double counting = 61870.99808726 -60249.52269204 entropy T*S EENTRO = -0.00053382 eigenvalues EBANDS = -2468.29655945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91017214 eV energy without entropy = -416.90963832 energy(sigma->0) = -416.90999420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 123) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9734 total energy-change (2. order) : 0.1255325E-02 (-0.1862488E-04) number of electron 674.0000009 magnetization -0.1079263 augmentation part 200.2681174 magnetization -0.0433018 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.290029 electrons x Angstroem Tr[quadrupol] -14424.627588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002461 eV added-field ion interaction -19.747466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80684E-01 rms(broyden)= 0.80684E-01 rms(prec ) = 0.88614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9970 8.2643 4.8184 4.8184 2.7860 2.0202 1.4913 1.4913 1.1903 0.9395 0.9395 1.0199 1.0199 0.8884 0.8884 0.8805 0.7327 0.7327 0.6432 0.6432 0.0307 0.5526 0.0995 0.4593 0.3660 0.3660 0.3674 0.3674 0.1680 0.3418 0.3276 0.3308 0.3091 0.2840 0.2811 0.2752 0.2612 0.2562 0.1829 0.1926 0.2007 0.2007 0.2248 0.2184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.90236536 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403015.44708779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85656519 PAW double counting = 61875.00155050 -60253.52407363 entropy T*S EENTRO = -0.00053938 eigenvalues EBANDS = -2468.15614892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90891681 eV energy without entropy = -416.90837743 energy(sigma->0) = -416.90873702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 124) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8083 total energy-change (2. order) : 0.1564687E-02 (-0.5598653E-05) number of electron 674.0000009 magnetization -0.1060463 augmentation part 200.2673265 magnetization -0.0393357 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.294507 electrons x Angstroem Tr[quadrupol] -14424.709409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002537 eV added-field ion interaction -19.173600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80169E-01 rms(broyden)= 0.80169E-01 rms(prec ) = 0.87932E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0134 8.4301 5.2279 5.2279 2.3860 2.2359 1.9439 1.5151 1.1620 0.9350 0.9350 1.0073 1.0073 0.8514 0.8514 0.9134 0.8501 0.7243 0.6636 0.6284 0.6284 0.0324 0.0880 0.4715 0.3917 0.3917 0.3996 0.3720 0.1624 0.1711 0.1925 0.1925 0.2021 0.2021 0.2243 0.3455 0.3403 0.3280 0.3145 0.2846 0.2846 0.2813 0.2729 0.2608 0.2565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.47615535 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403016.65825926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85444045 PAW double counting = 61876.39640972 -60254.91716789 entropy T*S EENTRO = -0.00054857 eigenvalues EBANDS = -2467.51683378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90735213 eV energy without entropy = -416.90680356 energy(sigma->0) = -416.90716927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 125) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7923 total energy-change (2. order) : 0.2271315E-02 (-0.6727149E-05) number of electron 674.0000009 magnetization -0.1063688 augmentation part 200.2663908 magnetization -0.0408531 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.300407 electrons x Angstroem Tr[quadrupol] -14424.817496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002640 eV added-field ion interaction -18.661419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79085E-01 rms(broyden)= 0.79085E-01 rms(prec ) = 0.86684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 8.0057 4.0656 2.1676 2.1676 1.7936 1.3497 1.2545 0.9568 0.9568 0.9928 0.9092 0.9092 0.8923 0.7568 0.7568 0.8090 0.6746 0.0142 0.5839 0.5268 0.4657 0.4657 0.3880 0.3880 0.3699 0.3411 0.3177 0.3134 0.1722 0.1897 0.1897 0.1914 0.2028 0.2084 0.2242 0.2785 0.2785 0.2661 0.2658 0.2586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.98823317 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403018.43882771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85324708 PAW double counting = 61877.00811848 -60255.52797458 entropy T*S EENTRO = -0.00055445 eigenvalues EBANDS = -2466.24577467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90508081 eV energy without entropy = -416.90452636 energy(sigma->0) = -416.90489600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 126) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13048 total energy-change (2. order) :-0.5067444E-02 (-0.1445705E-03) number of electron 674.0000009 magnetization -0.1217078 augmentation part 200.2696677 magnetization -0.0455510 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.276571 electrons x Angstroem Tr[quadrupol] -14424.470514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002238 eV added-field ion interaction -21.306639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84077E-01 rms(broyden)= 0.84077E-01 rms(prec ) = 0.92429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9020 8.1208 4.1520 2.1129 2.1129 1.9232 1.3527 1.2296 0.9624 0.9624 0.9910 0.7858 0.7858 0.9169 0.9169 0.8737 0.8284 0.0117 0.6746 0.6120 0.4954 0.4954 0.4904 0.1577 0.3924 0.3789 0.3789 0.1737 0.1878 0.1939 0.2082 0.2028 0.2255 0.3589 0.3363 0.3225 0.3038 0.2565 0.2623 0.2661 0.2845 0.2845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.34341575 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403013.23831464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86915316 PAW double counting = 61869.23245007 -60247.75881504 entropy T*S EENTRO = -0.00052157 eigenvalues EBANDS = -2468.81596786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91014826 eV energy without entropy = -416.90962669 energy(sigma->0) = -416.90997440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 127) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8233 total energy-change (2. order) :-0.3041502E-02 (-0.6088459E-05) number of electron 674.0000009 magnetization -0.1217058 augmentation part 200.2707357 magnetization -0.0429020 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.271727 electrons x Angstroem Tr[quadrupol] -14424.407883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002160 eV added-field ion interaction -20.933488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85101E-01 rms(broyden)= 0.85101E-01 rms(prec ) = 0.93518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8999 8.1593 4.1605 2.2076 2.0486 2.0486 1.4145 1.2137 0.9829 0.9829 0.9786 0.9786 0.9154 0.7925 0.7925 0.8434 0.7605 0.7605 0.0205 0.6075 0.6075 0.5173 0.4773 0.4229 0.1566 0.3852 0.3852 0.3731 0.1734 0.1878 0.1938 0.2034 0.2085 0.2191 0.3418 0.3180 0.3180 0.2926 0.2926 0.2731 0.2552 0.2625 0.2625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.71664428 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403011.52148476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86811321 PAW double counting = 61870.00254788 -60248.52940525 entropy T*S EENTRO = -0.00050123 eigenvalues EBANDS = -2470.90755574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91318976 eV energy without entropy = -416.91268853 energy(sigma->0) = -416.91302268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 128) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6207 total energy-change (2. order) : 0.2493816E-04 (-0.3174970E-06) number of electron 674.0000009 magnetization -0.1220656 augmentation part 200.2707461 magnetization -0.0432483 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.271728 electrons x Angstroem Tr[quadrupol] -14424.408012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002160 eV added-field ion interaction -20.933578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85105E-01 rms(broyden)= 0.85105E-01 rms(prec ) = 0.93524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8794 8.2380 4.1138 2.1719 2.0463 2.0463 1.4148 1.2004 1.0069 1.0069 0.9922 0.9922 0.9306 0.7514 0.7514 0.8035 0.7727 0.7727 0.0005 0.0244 0.6124 0.6124 0.5143 0.4883 0.4235 0.1516 0.3830 0.3830 0.3732 0.3475 0.1734 0.1877 0.1984 0.2094 0.2094 0.2230 0.3255 0.3082 0.2978 0.2938 0.2562 0.2737 0.2654 0.2654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.71655453 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403011.52186004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86813704 PAW double counting = 61870.00244956 -60248.52930712 entropy T*S EENTRO = -0.00050214 eigenvalues EBANDS = -2470.90708851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91316482 eV energy without entropy = -416.91266268 energy(sigma->0) = -416.91299744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 129) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4189 total energy-change (2. order) :-0.8064600E-04 (-0.7960906E-07) number of electron 674.0000009 magnetization -0.1183223 augmentation part 200.2707784 magnetization -0.0394141 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.271545 electrons x Angstroem Tr[quadrupol] -14424.405893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002157 eV added-field ion interaction -20.919494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85153E-01 rms(broyden)= 0.85153E-01 rms(prec ) = 0.93575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8625 8.1446 4.0723 2.2540 1.9667 1.9667 1.5360 1.1890 1.0290 1.0290 1.0130 0.9504 0.9504 0.7248 0.7248 0.8180 0.7761 0.7761 0.0050 0.0666 0.0666 0.6298 0.5937 0.4994 0.4994 0.4569 0.2572 0.2572 0.3832 0.3832 0.3734 0.1722 0.3396 0.3214 0.3214 0.1878 0.2002 0.2127 0.2214 0.2214 0.2827 0.2827 0.2729 0.2604 0.2604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.73064177 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403011.46366220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86815312 PAW double counting = 61870.02240602 -60248.54926812 entropy T*S EENTRO = -0.00050169 eigenvalues EBANDS = -2470.97946623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91324547 eV energy without entropy = -416.91274378 energy(sigma->0) = -416.91307824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 130) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5804 total energy-change (2. order) : 0.1138600E-02 (-0.7128676E-06) number of electron 674.0000009 magnetization -0.0529926 augmentation part 200.2703898 magnetization 0.0248400 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.274208 electrons x Angstroem Tr[quadrupol] -14424.348854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002200 eV added-field ion interaction -22.760897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84488E-01 rms(broyden)= 0.84488E-01 rms(prec ) = 0.92868E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8428 7.4173 3.3474 2.2505 1.7415 1.7415 1.6164 1.0509 1.0509 0.9700 0.9700 0.4601 0.4601 0.8487 0.7702 0.7702 0.0039 0.6534 0.6534 0.6629 0.5773 0.0590 0.4895 0.4285 0.4058 0.1715 0.1761 0.3813 0.1956 0.3591 0.3451 0.3347 0.2140 0.2255 0.2967 0.2967 0.2536 0.2536 0.2612 0.2739 0.2739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.88919569 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403012.26512394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86774080 PAW double counting = 61869.66537073 -60248.19169000 entropy T*S EENTRO = -0.00050636 eigenvalues EBANDS = -2468.33554564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91210687 eV energy without entropy = -416.91160051 energy(sigma->0) = -416.91193808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 131) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12699 total energy-change (2. order) : 0.1335403E-01 (-0.7785671E-04) number of electron 674.0000009 magnetization -0.0705429 augmentation part 200.2654245 magnetization -0.0062975 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.298263 electrons x Angstroem Tr[quadrupol] -14424.453658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002603 eV added-field ion interaction -28.317286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79799E-01 rms(broyden)= 0.79799E-01 rms(prec ) = 0.87618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8401 7.7258 3.3536 2.2525 1.7564 1.7564 1.6315 1.0470 1.0470 0.9625 0.9625 0.8685 0.4564 0.4564 0.7688 0.7688 0.0039 0.6804 0.6534 0.6534 0.6300 0.0685 0.4903 0.4149 0.4149 0.1719 0.1719 0.1942 0.3877 0.3643 0.3643 0.2135 0.2230 0.3228 0.3228 0.2517 0.2517 0.3047 0.2552 0.2776 0.2776 0.2651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.33240397 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403020.15584770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87160958 PAW double counting = 61866.01905501 -60244.54439363 entropy T*S EENTRO = -0.00057559 eigenvalues EBANDS = -2454.87945634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89875284 eV energy without entropy = -416.89817724 energy(sigma->0) = -416.89856097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 132) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7534 total energy-change (2. order) :-0.3043811E-02 (-0.3264320E-05) number of electron 674.0000009 magnetization -0.0468906 augmentation part 200.2656716 magnetization 0.0192642 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.295965 electrons x Angstroem Tr[quadrupol] -14424.331715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002563 eV added-field ion interaction -29.865150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80113E-01 rms(broyden)= 0.80113E-01 rms(prec ) = 0.87884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8495 7.8391 3.7494 2.3308 1.7352 1.7352 1.6648 1.1379 1.0239 1.0239 0.9265 0.9265 0.4799 0.4799 0.7682 0.7682 0.7475 0.0040 0.6956 0.6430 0.6430 0.0636 0.5199 0.4398 0.4398 0.4037 0.1720 0.1720 0.1801 0.2031 0.3659 0.3659 0.3348 0.3348 0.2190 0.2299 0.2573 0.2573 0.2538 0.2688 0.2795 0.2995 0.2947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.78458016 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403019.16313388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86744180 PAW double counting = 61865.69832273 -60244.22182849 entropy T*S EENTRO = -0.00056365 eigenvalues EBANDS = -2454.32506716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90179665 eV energy without entropy = -416.90123299 energy(sigma->0) = -416.90160876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 133) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9029 total energy-change (2. order) : 0.5964720E-02 (-0.1337492E-04) number of electron 674.0000009 magnetization -0.0275579 augmentation part 200.2640388 magnetization 0.0334990 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.306060 electrons x Angstroem Tr[quadrupol] -14424.808494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002740 eV added-field ion interaction -23.578496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77534E-01 rms(broyden)= 0.77534E-01 rms(prec ) = 0.85150E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8550 7.8868 3.9425 2.3367 1.7971 1.7971 1.6172 1.3713 1.0149 1.0149 0.9198 0.9198 0.5024 0.5024 0.8433 0.7714 0.7714 0.0043 0.6817 0.6433 0.6433 0.5883 0.0794 0.1406 0.4585 0.4585 0.1748 0.1775 0.4056 0.1963 0.2091 0.3736 0.3557 0.3557 0.3330 0.3330 0.2298 0.2472 0.2948 0.2948 0.2554 0.2698 0.2751 0.2751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.07105635 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403022.49626751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86742038 PAW double counting = 61865.08800914 -60243.60988198 entropy T*S EENTRO = -0.00057976 eigenvalues EBANDS = -2457.27404039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89583193 eV energy without entropy = -416.89525217 energy(sigma->0) = -416.89563867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 134) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10411 total energy-change (2. order) : 0.7057851E-02 (-0.2591691E-04) number of electron 674.0000009 magnetization -0.0072530 augmentation part 200.2616006 magnetization 0.0483480 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.320276 electrons x Angstroem Tr[quadrupol] -14425.258054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003001 eV added-field ion interaction -18.940110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74187E-01 rms(broyden)= 0.74187E-01 rms(prec ) = 0.81503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8712 7.9990 4.1307 2.3232 1.8797 1.8797 1.6682 1.6682 1.0329 1.0329 0.9157 0.9157 0.9402 0.5631 0.5631 0.7844 0.7844 0.6935 0.6630 0.6630 0.6418 0.0039 0.0745 0.4878 0.4361 0.4361 0.4134 0.1473 0.3806 0.3679 0.1744 0.1779 0.1991 0.2108 0.2108 0.3328 0.3328 0.2451 0.3030 0.3030 0.2682 0.2682 0.2834 0.2645 0.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.70918156 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403026.99138372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86697117 PAW double counting = 61864.16789462 -60242.68827841 entropy T*S EENTRO = -0.00059653 eigenvalues EBANDS = -2457.41101463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88877408 eV energy without entropy = -416.88817755 energy(sigma->0) = -416.88857523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 135) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) : 0.7722588E-02 (-0.2324498E-04) number of electron 674.0000009 magnetization 0.2431739 augmentation part 200.2592663 magnetization 0.2936303 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.334856 electrons x Angstroem Tr[quadrupol] -14425.576389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003280 eV added-field ion interaction -16.805065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71043E-01 rms(broyden)= 0.71043E-01 rms(prec ) = 0.78017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8129 6.3241 2.4924 2.0330 2.0330 2.0229 1.5570 1.3715 1.1156 1.0819 0.8510 0.8510 0.7839 0.7523 0.0039 0.4693 0.4693 0.6809 0.5888 0.5888 0.5535 0.4710 0.4409 0.4289 0.1531 0.3834 0.3834 0.1780 0.1868 0.1990 0.3442 0.3300 0.2340 0.2340 0.2389 0.3079 0.2981 0.2877 0.2568 0.2695 0.2651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.84394738 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403031.17212872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86721171 PAW double counting = 61863.07595020 -60241.59398556 entropy T*S EENTRO = -0.00062966 eigenvalues EBANDS = -2455.35986869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88105149 eV energy without entropy = -416.88042183 energy(sigma->0) = -416.88084160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 136) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17855 total energy-change (2. order) : 0.1211299E+00 (-0.8857339E-02) number of electron 674.0000009 magnetization 0.2243799 augmentation part 200.2042278 magnetization 0.1895909 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.626580 electrons x Angstroem Tr[quadrupol] -14429.213948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011486 eV added-field ion interaction -29.576060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39336E-01 rms(broyden)= 0.39296E-01 rms(prec ) = 0.40899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8072 6.4372 2.4576 2.0304 2.0304 2.0233 1.5513 1.3827 1.1044 1.1044 0.8959 0.8634 0.7819 0.7702 0.0041 0.4734 0.4734 0.6601 0.6532 0.5839 0.5512 0.4835 0.4621 0.1521 0.4280 0.4075 0.1776 0.1834 0.1975 0.3801 0.3614 0.2316 0.2316 0.2324 0.3396 0.3277 0.3080 0.2971 0.2741 0.2563 0.2655 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.06474669 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403118.24637355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89369410 PAW double counting = 61843.43432481 -60221.91434979 entropy T*S EENTRO = -0.00120992 eigenvalues EBANDS = -2355.44920581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75992162 eV energy without entropy = -416.75871170 energy(sigma->0) = -416.75951831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 137) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14586 total energy-change (2. order) :-0.1840727E-01 (-0.1196023E-03) number of electron 674.0000009 magnetization 0.1826999 augmentation part 200.2075652 magnetization 0.1510989 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.612516 electrons x Angstroem Tr[quadrupol] -14429.112477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010976 eV added-field ion interaction -27.084653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39670E-01 rms(broyden)= 0.39668E-01 rms(prec ) = 0.41705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8122 6.4792 2.5631 2.1091 2.1091 2.0153 1.5442 1.4213 1.1508 1.1508 1.1356 0.8567 0.8122 0.7594 0.0041 0.6731 0.6731 0.4667 0.4667 0.5718 0.5718 0.5221 0.1227 0.4761 0.4312 0.4312 0.3802 0.1723 0.1831 0.1863 0.2010 0.3522 0.3506 0.3290 0.2381 0.2381 0.3117 0.3007 0.2836 0.2836 0.2526 0.2658 0.2658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.55666392 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403113.58953719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87297623 PAW double counting = 61844.12025201 -60222.59766089 entropy T*S EENTRO = -0.00118764 eigenvalues EBANDS = -2362.59828720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77832889 eV energy without entropy = -416.77714125 energy(sigma->0) = -416.77793301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 138) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11768 total energy-change (2. order) :-0.2238502E-01 (-0.3644179E-04) number of electron 674.0000009 magnetization 0.1435080 augmentation part 200.2105506 magnetization 0.1184715 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.599343 electrons x Angstroem Tr[quadrupol] -14428.844977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010509 eV added-field ion interaction -26.502173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42874E-01 rms(broyden)= 0.42874E-01 rms(prec ) = 0.44900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8288 6.4749 3.1280 2.1252 2.1252 2.0775 1.5690 1.4763 1.2961 1.1187 1.1187 0.8686 0.8346 0.0041 0.7322 0.7322 0.4551 0.4551 0.6680 0.6680 0.5808 0.5808 0.5100 0.4518 0.4446 0.4446 0.1345 0.1777 0.1836 0.1836 0.2016 0.3805 0.3663 0.2192 0.3324 0.3324 0.3123 0.3064 0.2417 0.2813 0.2525 0.2575 0.2651 0.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.13961105 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403107.66096869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84513923 PAW double counting = 61843.73261394 -60222.19719898 entropy T*S EENTRO = -0.00118426 eigenvalues EBANDS = -2369.11717807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80071391 eV energy without entropy = -416.79952965 energy(sigma->0) = -416.80031916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 139) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11223 total energy-change (2. order) :-0.1783642E-01 (-0.2775911E-04) number of electron 674.0000009 magnetization 0.1141715 augmentation part 200.2115498 magnetization 0.0938459 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.595384 electrons x Angstroem Tr[quadrupol] -14428.657691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010371 eV added-field ion interaction -26.327111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46227E-01 rms(broyden)= 0.46227E-01 rms(prec ) = 0.47858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8380 6.4649 3.4797 2.1106 2.0836 2.0836 1.7106 1.5101 1.3581 1.1847 1.0786 0.9831 0.8555 0.8083 0.0038 0.4500 0.4500 0.7428 0.7000 0.6337 0.6337 0.5753 0.5561 0.4910 0.4380 0.4380 0.1330 0.3870 0.3691 0.3691 0.1771 0.1826 0.1826 0.1997 0.2112 0.3293 0.3241 0.3121 0.3064 0.2417 0.2773 0.2518 0.2583 0.2647 0.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.31481146 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403103.80756922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82064463 PAW double counting = 61842.69782228 -60221.15047341 entropy T*S EENTRO = -0.00121710 eigenvalues EBANDS = -2373.15102084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81855034 eV energy without entropy = -416.81733324 energy(sigma->0) = -416.81814464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 140) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9925 total energy-change (2. order) :-0.1347305E-01 (-0.1743543E-04) number of electron 674.0000009 magnetization 0.1010665 augmentation part 200.2118854 magnetization 0.0820140 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.594864 electrons x Angstroem Tr[quadrupol] -14428.558401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010352 eV added-field ion interaction -26.304106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47570E-01 rms(broyden)= 0.47570E-01 rms(prec ) = 0.49341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8501 5.3539 3.8073 2.1210 2.1210 1.9693 1.9693 1.3393 1.3393 1.0023 1.0023 0.9896 0.8363 0.8363 0.0039 0.6795 0.6795 0.4481 0.4481 0.6178 0.5671 0.4851 0.4580 0.1447 0.1845 0.1845 0.1857 0.4035 0.2005 0.2182 0.3619 0.3619 0.3652 0.3312 0.3164 0.3164 0.2916 0.2751 0.2587 0.2673 0.2638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.33783447 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403101.86868333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80430350 PAW double counting = 61842.54976941 -60221.00221496 entropy T*S EENTRO = -0.00119561 eigenvalues EBANDS = -2375.11028872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83202339 eV energy without entropy = -416.83082777 energy(sigma->0) = -416.83162485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 141) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9783 total energy-change (2. order) :-0.7697750E-02 (-0.1660647E-04) number of electron 674.0000009 magnetization 0.0891836 augmentation part 200.2114367 magnetization 0.0693426 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.596419 electrons x Angstroem Tr[quadrupol] -14428.653074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010407 eV added-field ion interaction -22.813867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49084E-01 rms(broyden)= 0.49084E-01 rms(prec ) = 0.50868E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8578 5.3593 4.4974 2.1154 2.1154 2.0076 1.9534 1.3415 1.3415 1.0545 1.0545 0.9859 0.8418 0.8052 0.0039 0.6798 0.6798 0.4439 0.4439 0.6205 0.5665 0.4833 0.4833 0.1429 0.1852 0.1852 0.1855 0.2007 0.2196 0.4011 0.3785 0.3706 0.3706 0.3403 0.3245 0.3164 0.3164 0.2914 0.2573 0.2748 0.2667 0.2632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.82801868 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403100.56438989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79552826 PAW double counting = 61842.92967720 -60221.38411439 entropy T*S EENTRO = -0.00123333 eigenvalues EBANDS = -2379.90165953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83972114 eV energy without entropy = -416.83848781 energy(sigma->0) = -416.83931003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 142) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8004 total energy-change (2. order) :-0.2958065E-02 (-0.4464943E-05) number of electron 674.0000009 magnetization 0.0801097 augmentation part 200.2116411 magnetization 0.0609574 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.596166 electrons x Angstroem Tr[quadrupol] -14428.958605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010398 eV added-field ion interaction -15.689231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49520E-01 rms(broyden)= 0.49520E-01 rms(prec ) = 0.51285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8820 5.8392 5.0302 2.1222 2.1222 2.0144 1.9685 1.5118 1.2367 1.1666 1.1666 0.9841 0.8377 0.0036 0.7329 0.7329 0.4635 0.4635 0.7023 0.6719 0.6156 0.5764 0.4847 0.4419 0.1425 0.4045 0.1784 0.1784 0.1856 0.2036 0.2051 0.3674 0.3637 0.3492 0.2401 0.3296 0.3163 0.3163 0.2970 0.2625 0.2625 0.2749 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.95266344 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403099.66918190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79160151 PAW double counting = 61843.12970383 -60221.58431211 entropy T*S EENTRO = -0.00122180 eigenvalues EBANDS = -2387.92038403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84267920 eV energy without entropy = -416.84145741 energy(sigma->0) = -416.84227194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 143) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8176 total energy-change (2. order) :-0.3991893E-02 (-0.6027273E-05) number of electron 674.0000009 magnetization 0.0744705 augmentation part 200.2118588 magnetization 0.0547499 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.594343 electrons x Angstroem Tr[quadrupol] -14428.807485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010334 eV added-field ion interaction -17.414568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50631E-01 rms(broyden)= 0.50631E-01 rms(prec ) = 0.52591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8902 6.3541 5.0334 2.1170 2.1170 2.0541 1.9682 1.7212 1.2622 1.2622 1.0792 0.9849 0.8348 0.8147 0.8147 0.0040 0.6711 0.6711 0.6391 0.4331 0.4331 0.5761 0.4836 0.4607 0.1371 0.4047 0.1741 0.1814 0.1814 0.2040 0.2040 0.2189 0.3701 0.3701 0.3659 0.3499 0.3299 0.2610 0.2644 0.2710 0.2761 0.2980 0.3128 0.3128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.22739051 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403098.65826404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78645234 PAW double counting = 61843.28209827 -60221.73729969 entropy T*S EENTRO = -0.00120879 eigenvalues EBANDS = -2387.20429156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84667109 eV energy without entropy = -416.84546230 energy(sigma->0) = -416.84626816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 144) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7517 total energy-change (2. order) :-0.2531591E-02 (-0.3004721E-05) number of electron 674.0000009 magnetization 0.0689905 augmentation part 200.2118459 magnetization 0.0487535 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.594288 electrons x Angstroem Tr[quadrupol] -14429.056312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010332 eV added-field ion interaction -12.093529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50684E-01 rms(broyden)= 0.50684E-01 rms(prec ) = 0.52568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9292 7.1582 5.0624 2.6790 2.1317 2.1317 2.0176 1.8459 1.5168 1.1649 1.1649 1.0622 0.8398 0.8398 0.8336 0.0038 0.6824 0.6824 0.6800 0.6319 0.4332 0.4332 0.5538 0.4790 0.1397 0.4319 0.4041 0.1678 0.1820 0.1820 0.2029 0.2029 0.2192 0.3716 0.3564 0.3481 0.3440 0.2567 0.2616 0.2671 0.2747 0.2952 0.3256 0.3123 0.3123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.54843112 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403098.17581551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78310349 PAW double counting = 61843.27273352 -60221.72800043 entropy T*S EENTRO = -0.00121538 eigenvalues EBANDS = -2393.00689136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84920269 eV energy without entropy = -416.84798730 energy(sigma->0) = -416.84879756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 145) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7657 total energy-change (2. order) :-0.2970003E-02 (-0.3825930E-05) number of electron 674.0000009 magnetization 0.0701822 augmentation part 200.2118631 magnetization 0.0489374 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.593662 electrons x Angstroem Tr[quadrupol] -14429.012106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010311 eV added-field ion interaction -12.080804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50902E-01 rms(broyden)= 0.50902E-01 rms(prec ) = 0.52787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9493 7.3913 4.8423 2.8753 2.0045 2.0045 1.8536 1.8536 1.2118 1.1046 1.1046 0.9923 0.8375 0.7653 0.6831 0.6831 0.0035 0.5901 0.4319 0.4319 0.5129 0.4897 0.1464 0.4314 0.1687 0.1915 0.1915 0.1978 0.2073 0.2073 0.4014 0.3769 0.3769 0.2633 0.2633 0.2754 0.2924 0.3359 0.3311 0.3311 0.3162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.56117768 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403097.57326404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77980540 PAW double counting = 61843.24053654 -60221.69672234 entropy T*S EENTRO = -0.00120664 eigenvalues EBANDS = -2393.62095114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85217269 eV energy without entropy = -416.85096605 energy(sigma->0) = -416.85177048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 146) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7217 total energy-change (2. order) :-0.1349091E-02 (-0.1830190E-05) number of electron 674.0000009 magnetization 0.0701845 augmentation part 200.2117446 magnetization 0.0478917 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.593940 electrons x Angstroem Tr[quadrupol] -14428.990864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010320 eV added-field ion interaction -12.086451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51094E-01 rms(broyden)= 0.51094E-01 rms(prec ) = 0.52936E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9807 8.1139 5.3048 3.0685 2.0044 2.0044 1.8403 1.8403 1.5002 1.1020 1.1020 1.0442 0.8344 0.7347 0.7347 0.0034 0.6948 0.6330 0.4430 0.4430 0.5880 0.5147 0.1460 0.4330 0.1684 0.1921 0.1921 0.1978 0.2069 0.2069 0.3946 0.3946 0.3645 0.3645 0.3451 0.3263 0.3222 0.3122 0.2915 0.2617 0.2636 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.55552114 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403097.35996276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77861151 PAW double counting = 61843.30286467 -60221.75919130 entropy T*S EENTRO = -0.00121512 eigenvalues EBANDS = -2393.82860177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85352178 eV energy without entropy = -416.85230666 energy(sigma->0) = -416.85311674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 147) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6206 total energy-change (2. order) :-0.7731159E-03 (-0.8473981E-06) number of electron 674.0000009 magnetization 0.0705863 augmentation part 200.2118204 magnetization 0.0478928 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.593685 electrons x Angstroem Tr[quadrupol] -14428.972467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010311 eV added-field ion interaction -12.081266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51369E-01 rms(broyden)= 0.51369E-01 rms(prec ) = 0.53229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0062 8.6195 5.6439 3.1482 2.0348 2.0348 1.9335 1.8376 1.8376 1.1438 1.1438 0.9434 0.9434 0.8400 0.7898 0.0036 0.6571 0.6571 0.5868 0.4285 0.4285 0.5048 0.4680 0.1458 0.4368 0.1684 0.1923 0.1923 0.1971 0.2057 0.2057 0.3996 0.3818 0.3818 0.2577 0.2657 0.2733 0.2916 0.3118 0.3182 0.3384 0.3384 0.3292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.56071473 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403097.12275815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77781144 PAW double counting = 61843.30017410 -60221.75572795 entropy T*S EENTRO = -0.00121362 eigenvalues EBANDS = -2394.07174731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85429490 eV energy without entropy = -416.85308128 energy(sigma->0) = -416.85389036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 148) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5304 total energy-change (2. order) :-0.4207992E-03 (-0.4027955E-06) number of electron 674.0000009 magnetization 0.0699506 augmentation part 200.2118559 magnetization 0.0469944 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.593839 electrons x Angstroem Tr[quadrupol] -14428.965307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010317 eV added-field ion interaction -12.084390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51362E-01 rms(broyden)= 0.51362E-01 rms(prec ) = 0.53231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0385 9.6933 5.7025 3.2082 2.4424 2.0042 2.0042 1.9148 1.8065 1.2874 1.0908 1.0218 1.0218 0.8309 0.7168 0.6788 0.6788 0.0036 0.6083 0.5928 0.4315 0.4315 0.5140 0.1397 0.4306 0.1684 0.1899 0.1899 0.1955 0.2066 0.2066 0.3992 0.3812 0.3812 0.2591 0.2591 0.2725 0.3726 0.2883 0.3083 0.3133 0.3395 0.3395 0.3299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.55758540 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403097.09412971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77760795 PAW double counting = 61843.33346063 -60221.78835258 entropy T*S EENTRO = -0.00121492 eigenvalues EBANDS = -2394.09812432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85471570 eV energy without entropy = -416.85350078 energy(sigma->0) = -416.85431072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 149) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4543 total energy-change (2. order) :-0.2864439E-03 (-0.1930136E-06) number of electron 674.0000009 magnetization 0.0708856 augmentation part 200.2118263 magnetization 0.0477495 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.594659 electrons x Angstroem Tr[quadrupol] -14428.966042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010345 eV added-field ion interaction -12.101077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51406E-01 rms(broyden)= 0.51406E-01 rms(prec ) = 0.53262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0555 9.8788 5.7238 3.6894 2.3351 2.1041 2.1041 1.9086 1.6883 1.6883 1.2009 1.0691 1.0691 0.8316 0.7328 0.7328 0.6981 0.0036 0.6178 0.5885 0.4266 0.4266 0.5250 0.4714 0.1439 0.4265 0.1683 0.1940 0.1940 0.1894 0.1994 0.2099 0.4041 0.3816 0.3816 0.3633 0.2591 0.2591 0.2719 0.2827 0.2945 0.3366 0.3142 0.3267 0.3267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.54087018 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403097.21425617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77745273 PAW double counting = 61843.29604690 -60221.75038378 entropy T*S EENTRO = -0.00121469 eigenvalues EBANDS = -2393.96196918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85500214 eV energy without entropy = -416.85378745 energy(sigma->0) = -416.85459724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 150) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4220 total energy-change (2. order) :-0.1724180E-03 (-0.1151822E-06) number of electron 674.0000009 magnetization 0.0715494 augmentation part 200.2118604 magnetization 0.0480005 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.595014 electrons x Angstroem Tr[quadrupol] -14428.969672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010358 eV added-field ion interaction -12.108307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51490E-01 rms(broyden)= 0.51490E-01 rms(prec ) = 0.53377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0817 10.1080 5.3770 3.5032 2.2646 2.2646 1.9561 1.7520 1.3682 1.3682 1.1177 1.1177 0.8342 0.8342 0.7551 0.0024 0.6635 0.6008 0.5697 0.5697 0.4465 0.4465 0.4697 0.1080 0.4213 0.3932 0.3747 0.1682 0.1831 0.1831 0.2155 0.2155 0.2092 0.3358 0.3358 0.3182 0.3182 0.2662 0.2714 0.2725 0.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.53362778 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403097.35699633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77755732 PAW double counting = 61843.23411818 -60221.68846968 entropy T*S EENTRO = -0.00121165 eigenvalues EBANDS = -2393.81225203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85517456 eV energy without entropy = -416.85396291 energy(sigma->0) = -416.85477068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 151) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.4814037E-04 (-0.7106877E-07) number of electron 674.0000009 magnetization 0.0723817 augmentation part 200.2118679 magnetization 0.0486236 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.595286 electrons x Angstroem Tr[quadrupol] -14428.969202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010367 eV added-field ion interaction -12.113837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51632E-01 rms(broyden)= 0.51632E-01 rms(prec ) = 0.53520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0970 10.1797 5.6608 3.6431 2.5056 2.5056 1.9686 1.8160 1.3847 1.3847 1.1708 1.1708 0.8342 0.8342 0.0024 0.7403 0.7085 0.6203 0.5862 0.5862 0.4388 0.4388 0.5102 0.1114 0.4413 0.4147 0.3864 0.3745 0.1685 0.1833 0.1833 0.2074 0.2074 0.2161 0.3466 0.2653 0.2688 0.2688 0.2861 0.3269 0.3189 0.3104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.52808828 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403097.39932172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77763283 PAW double counting = 61843.18228276 -60221.63640401 entropy T*S EENTRO = -0.00121535 eigenvalues EBANDS = -2393.76473734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85522270 eV energy without entropy = -416.85400735 energy(sigma->0) = -416.85481758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 152) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4028 total energy-change (2. order) :-0.2574520E-04 (-0.8782401E-07) number of electron 674.0000009 magnetization 0.0723592 augmentation part 200.2118630 magnetization 0.0483771 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.595850 electrons x Angstroem Tr[quadrupol] -14428.973026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010387 eV added-field ion interaction -12.125318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51741E-01 rms(broyden)= 0.51741E-01 rms(prec ) = 0.53623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1132 10.2707 6.0637 3.8781 2.6226 2.6226 1.9926 1.8329 1.3870 1.3870 1.4129 1.1063 0.9209 0.8350 0.7484 0.7484 0.0020 0.6739 0.5790 0.5790 0.5771 0.4376 0.4376 0.0952 0.4609 0.4146 0.1683 0.1789 0.1853 0.2060 0.2060 0.2144 0.3834 0.3755 0.2669 0.2669 0.2699 0.2882 0.3530 0.3458 0.3267 0.3125 0.3191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.51658817 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403097.52464848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77782550 PAW double counting = 61843.13063686 -60221.58473022 entropy T*S EENTRO = -0.00121471 eigenvalues EBANDS = -2393.62815741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85524844 eV energy without entropy = -416.85403373 energy(sigma->0) = -416.85484354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 153) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3113 total energy-change (2. order) :-0.8384188E-05 (-0.2945747E-07) number of electron 674.0000009 magnetization 0.0723592 augmentation part 200.2118630 magnetization 0.0483771 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.596068 electrons x Angstroem Tr[quadrupol] -14428.974988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010394 eV added-field ion interaction -12.129762 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.51213585 Ewald energy TEWEN = 353054.50781855 -Hartree energ DENC = -403097.58418367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77794323 PAW double counting = 61843.12599144 -60221.58015449 entropy T*S EENTRO = -0.00121461 eigenvalues EBANDS = -2393.56422644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85525683 eV energy without entropy = -416.85404222 energy(sigma->0) = -416.85485196 -------------------------------------------------------------------------------------------------------- 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 -73.6216 2 -73.6137 3 -73.6148 4 -73.6174 5 -73.6259 6 -73.6221 7 -73.6257 8 -73.6256 9 -73.6287 10 -73.6105 11 -73.6223 12 -73.6069 13 -73.6268 14 -73.6139 15 -73.6266 16 -73.6153 17 -74.1395 18 -74.1588 19 -74.1435 20 -74.1382 21 -74.1279 22 -74.1414 23 -74.1275 24 -74.1565 25 -74.1482 26 -74.1236 27 -74.1356 28 -74.1257 29 -74.1454 30 -74.1403 31 -74.1400 32 -74.1499 33 -74.1815 34 -74.1303 35 -74.1550 36 -74.1475 37 -74.1205 38 -74.1291 39 -74.1188 40 -74.1249 41 -74.1499 42 -74.1315 43 -74.1352 44 -74.1367 45 -74.1178 46 -74.1291 47 -74.1411 48 -74.1220 49 -73.6984 50 -73.5907 51 -73.6502 52 -73.6102 53 -73.6635 54 -73.6005 55 -73.6378 56 -73.6232 57 -73.6148 58 -73.6251 59 -73.6184 60 -73.6251 61 -73.6363 62 -73.6590 63 -73.6131 64 -73.6269 65 -39.7984 66 -39.7911 67 -39.4675 68 -39.9308 69 -76.3003 70 -76.1008 71 -77.3934 72 -77.4900 73 -95.4839 E-fermi : 0.0306 XC(G=0): -5.1749 alpha+bet : -5.4018 Fermi energy: 0.0306433044 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2347 1.00000 2 -21.9309 1.00000 3 -20.8719 1.00000 4 -20.6301 1.00000 5 -11.2654 1.00000 6 -9.5739 1.00000 7 -9.1485 1.00000 8 -8.4795 1.00000 9 -8.2056 1.00000 10 -7.7364 1.00000 11 -7.7359 1.00000 12 -7.7335 1.00000 13 -7.7289 1.00000 14 -7.7256 1.00000 15 -7.7227 1.00000 16 -7.6531 1.00000 17 -7.5610 1.00000 18 -7.2176 1.00000 19 -7.0935 1.00000 20 -7.0459 1.00000 21 -6.8023 1.00000 22 -6.8010 1.00000 23 -6.7989 1.00000 24 -6.6597 1.00000 25 -6.6583 1.00000 26 -6.6567 1.00000 27 -6.6527 1.00000 28 -6.6470 1.00000 29 -6.6396 1.00000 30 -6.6373 1.00000 31 -6.6337 1.00000 32 -6.6332 1.00000 33 -6.1999 1.00000 34 -6.1970 1.00000 35 -6.1948 1.00000 36 -5.9173 1.00000 37 -5.9060 1.00000 38 -5.9003 1.00000 39 -5.8973 1.00000 40 -5.8948 1.00000 41 -5.8893 1.00000 42 -5.8867 1.00000 43 -5.8853 1.00000 44 -5.8846 1.00000 45 -5.8831 1.00000 46 -5.8801 1.00000 47 -5.8795 1.00000 48 -5.8767 1.00000 49 -5.8731 1.00000 50 -5.8723 1.00000 51 -5.8032 1.00000 52 -5.7906 1.00000 53 -5.7868 1.00000 54 -5.7362 1.00000 55 -5.7293 1.00000 56 -5.7268 1.00000 57 -5.7266 1.00000 58 -5.7240 1.00000 59 -5.7209 1.00000 60 -5.5789 1.00000 61 -5.5532 1.00000 62 -5.5339 1.00000 63 -5.5310 1.00000 64 -5.5284 1.00000 65 -5.5243 1.00000 66 -5.4556 1.00000 67 -5.4136 1.00000 68 -5.4056 1.00000 69 -5.4027 1.00000 70 -5.4023 1.00000 71 -5.3988 1.00000 72 -5.3914 1.00000 73 -5.0777 1.00000 74 -5.0603 1.00000 75 -5.0579 1.00000 76 -5.0563 1.00000 77 -5.0542 1.00000 78 -5.0513 1.00000 79 -4.9938 1.00000 80 -4.9633 1.00000 81 -4.9583 1.00000 82 -4.9293 1.00000 83 -4.9084 1.00000 84 -4.9035 1.00000 85 -4.8933 1.00000 86 -4.8895 1.00000 87 -4.8879 1.00000 88 -4.8669 1.00000 89 -4.8573 1.00000 90 -4.8535 1.00000 91 -4.8506 1.00000 92 -4.8487 1.00000 93 -4.8465 1.00000 94 -4.8125 1.00000 95 -4.7133 1.00000 96 -4.4788 1.00000 97 -4.4581 1.00000 98 -4.4441 1.00000 99 -4.4419 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!!! | | 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) -37.70198 E6 (eV) : -19.9343 E8 (eV) : -17.7677 % 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 388651.85478387878.20282************ -526.40818 -162.68968 81.63859 Hartree399021.85391398425.37475************ -323.56373 -139.53336 84.15432 E(xc) -2990.94498 -2991.59178 -3010.13114 -0.80074 -0.07723 -0.01595 Local ************************805609.39199 828.69186 297.83269 -169.62761 n-local 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-.168E+01 -.818E+01 0.342E-01 -.732E-01 -.142E-01 ----------------------------------------------------------------------------------------------- -.648E+02 -.132E+02 -.391E+02 -.114E-12 0.284E-13 -.500E-11 0.644E+02 0.137E+02 0.286E+02 0.416E+00 -.482E+00 0.105E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00275 6.36648 0.01893 0.002172 -0.002133 -0.008498 9.61911 8.76649 0.01505 -0.000430 -0.000918 -0.005388 8.23295 6.36691 0.01708 -0.001184 0.000048 -0.015966 6.84486 8.76731 0.02346 0.000298 -0.001715 -0.005964 12.38809 3.96462 0.02004 0.005309 -0.002872 -0.011993 11.00451 1.56241 0.02944 0.001887 -0.004249 -0.002062 9.61864 3.96434 0.02064 0.001320 -0.003270 -0.021446 2.69000 1.56596 0.02265 0.000159 -0.000966 -0.000239 15.16032 8.76650 0.02813 0.003266 -0.001818 -0.008436 13.77226 6.36762 0.01555 0.002711 -0.002416 -0.002702 12.38793 8.76552 0.02164 0.002215 -0.003270 -0.002839 5.45902 6.36668 0.01406 0.001315 0.000671 -0.005350 8.23137 1.56202 0.02563 0.002571 -0.003454 -0.011424 6.84707 3.96342 0.01793 -0.001713 -0.001405 -0.021774 5.46037 1.56337 0.02657 0.000271 -0.002900 -0.006769 4.07381 3.96385 0.01699 0.000072 0.000509 -0.006250 12.38880 7.16157 2.31736 0.002552 -0.002004 -0.009443 11.00556 4.75857 2.31454 0.002933 0.000203 -0.022276 9.61988 7.16465 2.31231 0.004143 -0.003029 -0.020511 13.77542 4.76102 2.30848 0.004334 -0.001579 -0.004985 11.00481 9.56121 2.32247 0.003666 0.004357 -0.009178 4.08077 2.36407 2.32344 0.004670 0.005504 0.003027 8.23606 9.56707 2.31292 -0.002019 0.004993 -0.008674 12.39545 2.36007 2.32257 0.001212 0.005926 -0.002848 8.23336 4.76057 2.30767 -0.003213 -0.003472 -0.021975 6.84486 7.16233 2.30919 0.002906 -0.004514 -0.015959 5.46027 4.75992 2.30563 0.005656 0.000236 -0.016185 15.16044 7.15998 2.31371 -0.000646 0.000164 -0.009442 9.61977 2.35694 2.31944 -0.004032 0.006584 -0.008520 13.77410 9.56134 2.32502 0.001743 0.000021 -0.006187 6.84697 2.36040 2.32107 0.003595 0.007925 -0.013279 16.54821 9.55791 2.33066 -0.000717 0.007106 -0.011507 5.46408 3.15603 4.57746 0.029963 0.012899 0.029789 4.07061 5.55506 4.55313 -0.004130 0.003942 -0.001230 2.68926 3.15510 4.57883 0.002406 0.002491 -0.000095 12.38602 5.55248 4.56861 0.005547 0.001161 -0.008457 6.84646 0.75730 4.58633 0.001674 0.000551 -0.005309 11.00351 7.95933 4.57959 0.004342 0.005476 -0.011840 4.07492 0.76066 4.58263 0.001626 0.003992 -0.010231 13.77537 7.96351 4.57513 0.004209 0.003371 -0.005737 9.62491 5.55541 4.56004 0.005873 0.002933 -0.036519 8.24015 3.15282 4.56641 -0.018055 -0.002437 -0.025834 6.84932 5.55806 4.54845 -0.005482 0.003254 -0.040690 11.00972 3.14655 4.57418 0.013006 -0.002781 -0.031911 8.23212 7.97653 4.55649 -0.000864 0.020737 -0.046552 1.30327 0.75811 4.58520 -0.000444 0.008484 -0.010001 5.46071 7.95777 4.58027 0.003130 0.012310 -0.030788 9.61994 0.75485 4.58804 -0.001108 0.009228 -0.009618 6.84581 3.94733 6.83679 -0.034109 -0.004633 -0.028837 5.45660 1.54554 6.88737 -0.003726 -0.010340 -0.009623 4.05493 3.95123 6.85199 -0.012152 0.002421 -0.006390 8.23329 1.55038 6.88480 0.004169 -0.010326 -0.021623 5.45959 6.36153 6.83027 -0.018938 0.044462 -0.052018 15.15659 8.75666 6.88987 0.002152 0.006946 -0.009965 13.75780 6.36323 6.84336 0.001386 0.003655 0.005995 12.38676 8.75751 6.88635 0.002605 0.009082 -0.008953 2.68250 1.54873 6.88683 0.010154 0.007711 -0.014964 12.38217 3.95282 6.87743 0.013924 0.007206 -0.008164 11.00165 1.55071 6.89083 0.007514 0.000604 -0.019155 9.63424 3.94987 6.85139 0.067696 -0.005319 -0.101166 9.61875 8.76108 6.87973 0.006416 0.011786 -0.018105 8.25078 6.38415 6.80709 0.056909 0.133273 -0.193297 6.84857 8.76037 6.88228 -0.004960 0.011000 -0.015184 11.00453 6.35767 6.87662 0.001707 0.001804 -0.016649 8.21610 3.96014 9.34915 0.014694 0.359453 -0.187699 8.16186 5.41055 8.71497 0.341606 0.264201 -0.275962 5.55877 4.86318 9.53666 0.210622 -0.029440 0.020466 4.70138 6.13787 9.51379 -0.146162 0.147746 0.024208 7.65364 4.76386 9.24908 -0.604944 -0.296731 -0.374840 4.67428 5.19354 9.28236 -0.107917 -0.030608 0.110473 8.65565 3.46518 11.03083 -0.325316 -0.302309 0.514057 6.47274 4.72364 11.44392 -0.795745 0.027150 -0.077004 7.69183 4.13087 11.90291 1.223700 -0.432666 1.324462 ----------------------------------------------------------------------------------- total drift: -0.003314 0.021245 0.028386 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.5572319038 eV energy without entropy= -454.5560172972 energy(sigma->0) = -454.55682703 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.792 2 0.375 0.213 7.203 7.792 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.200 7.789 5 0.375 0.214 7.205 7.794 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.208 7.797 8 0.376 0.214 7.201 7.791 9 0.376 0.214 7.202 7.791 10 0.375 0.213 7.202 7.790 11 0.375 0.214 7.203 7.792 12 0.374 0.213 7.200 7.788 13 0.375 0.214 7.205 7.795 14 0.375 0.214 7.204 7.793 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.201 7.790 17 0.365 0.273 7.204 7.842 18 0.366 0.274 7.209 7.848 19 0.366 0.273 7.205 7.844 20 0.366 0.274 7.202 7.841 21 0.365 0.272 7.198 7.835 22 0.366 0.274 7.194 7.833 23 0.365 0.273 7.190 7.829 24 0.366 0.274 7.197 7.837 25 0.366 0.274 7.206 7.846 26 0.365 0.273 7.191 7.829 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.192 7.830 29 0.365 0.273 7.203 7.842 30 0.365 0.273 7.199 7.837 31 0.366 0.273 7.200 7.839 32 0.366 0.273 7.195 7.834 33 0.366 0.276 7.192 7.835 34 0.366 0.274 7.197 7.838 35 0.366 0.275 7.191 7.832 36 0.366 0.273 7.204 7.843 37 0.365 0.272 7.194 7.830 38 0.365 0.272 7.202 7.838 39 0.365 0.273 7.187 7.824 40 0.365 0.273 7.193 7.831 41 0.367 0.274 7.206 7.847 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.196 7.838 44 0.366 0.274 7.201 7.842 45 0.366 0.273 7.195 7.834 46 0.365 0.274 7.192 7.831 47 0.366 0.274 7.183 7.823 48 0.365 0.273 7.198 7.835 49 0.364 0.218 7.213 7.794 50 0.374 0.213 7.205 7.792 51 0.365 0.212 7.212 7.789 52 0.375 0.214 7.205 7.795 53 0.368 0.216 7.215 7.799 54 0.375 0.214 7.204 7.793 55 0.376 0.215 7.211 7.803 56 0.376 0.215 7.201 7.792 57 0.375 0.214 7.202 7.791 58 0.376 0.215 7.206 7.796 59 0.375 0.215 7.202 7.792 60 0.377 0.217 7.219 7.813 61 0.376 0.217 7.199 7.791 62 0.384 0.226 7.227 7.838 63 0.375 0.215 7.203 7.793 64 0.376 0.216 7.205 7.796 65 1.158 0.670 0.363 2.191 66 1.188 0.705 0.361 2.253 67 1.164 0.655 0.356 2.175 68 1.183 0.637 0.356 2.176 69 0.149 0.643 0.000 0.792 70 0.148 0.641 0.000 0.789 71 0.155 0.621 0.000 0.777 72 0.155 0.624 0.000 0.779 73 0.522 0.698 0.114 1.333 -------------------------------------------------- tot 29.51 21.52 462.44 513.47 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 0.001 0.001 2 0.000 -0.000 0.001 0.001 3 0.000 -0.000 0.001 0.001 4 -0.000 -0.000 0.001 0.001 5 -0.000 -0.000 0.001 0.001 6 -0.000 -0.000 0.001 0.001 7 0.000 -0.000 0.001 0.001 8 -0.000 -0.000 0.001 0.001 9 -0.000 -0.000 0.001 0.001 10 -0.000 -0.000 0.001 0.001 11 -0.000 -0.000 0.001 0.001 12 -0.000 -0.000 0.001 0.001 13 0.000 -0.000 0.001 0.001 14 0.000 -0.000 0.001 0.001 15 -0.000 -0.000 0.001 0.001 16 -0.000 -0.000 0.001 0.001 17 0.000 -0.000 0.001 0.001 18 -0.000 -0.000 0.001 0.001 19 0.000 -0.000 0.001 0.001 20 0.000 -0.000 0.002 0.002 21 -0.000 -0.000 0.001 0.001 22 -0.000 -0.000 0.001 0.001 23 -0.000 -0.000 0.001 0.001 24 -0.000 -0.000 0.001 0.001 25 0.000 -0.000 0.001 0.001 26 -0.000 -0.000 0.001 0.001 27 -0.000 -0.000 0.001 0.001 28 -0.000 -0.000 0.001 0.001 29 -0.000 -0.000 0.001 0.001 30 -0.000 -0.000 0.001 0.001 31 -0.000 -0.000 0.001 0.001 32 -0.000 -0.000 0.001 0.001 33 0.000 -0.000 0.001 0.001 34 -0.000 -0.000 0.001 0.001 35 -0.000 -0.000 0.001 0.001 36 0.000 -0.000 0.001 0.001 37 -0.000 -0.000 0.001 0.001 38 0.000 -0.000 0.001 0.001 39 -0.000 -0.000 0.001 0.001 40 -0.000 -0.000 0.001 0.001 41 0.000 -0.000 0.001 0.001 42 -0.000 -0.000 0.001 0.001 43 0.000 -0.000 0.001 0.001 44 0.000 -0.000 0.001 0.001 45 -0.000 -0.000 0.001 0.001 46 0.000 -0.000 0.001 0.001 47 -0.000 -0.000 0.001 0.001 48 0.000 -0.000 0.001 0.001 49 -0.000 -0.000 0.000 0.000 50 0.000 -0.000 0.001 0.001 51 0.000 -0.000 0.001 0.001 52 0.000 -0.000 0.001 0.001 53 -0.000 -0.000 0.001 0.001 54 0.000 -0.000 0.001 0.001 55 -0.000 -0.000 0.001 0.001 56 -0.000 -0.000 0.001 0.001 57 -0.000 -0.000 0.001 0.001 58 -0.000 -0.000 0.001 0.001 59 -0.000 -0.000 0.001 0.001 60 -0.000 -0.000 0.001 0.001 61 -0.000 -0.000 0.001 0.001 62 -0.000 -0.000 0.001 0.001 63 -0.000 -0.000 0.001 0.001 64 0.000 -0.000 0.001 0.001 65 0.000 -0.000 -0.000 0.000 66 0.000 -0.000 -0.000 0.000 67 0.000 -0.000 -0.000 0.000 68 0.000 -0.000 -0.000 -0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 0.000 0.000 0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 0.000 0.000 0.000 -------------------------------------------------- tot 0.00 -0.00 0.06 0.06 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): 15678.335 User time (sec): 12413.473 System time (sec): 3264.862 Elapsed time (sec): 15684.003 Maximum memory used (kb): 216812. Average memory used (kb): N/A Minor page faults: 565760 Major page faults: 8 Voluntary context switches: 6373