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 2024.09.23 06:25:29 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 0.000- 11 2.77 15 2.77 3 2.77 1 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 7 2.77 4 2.77 12 2.78 14 2.78 26 2.79 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 2 2.77 3 2.77 8 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 10 2.77 16 2.77 6 2.77 8 2.77 1 2.77 18 2.79 20 2.79 24 2.80 6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.79 24 2.80 7 0.661 0.413 0.001- 5 2.77 1 2.77 14 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.82 9 0.911 0.913 0.001- 13 2.77 12 2.77 11 2.77 6 2.77 10 2.77 4 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.000- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.77 16 2.78 28 2.79 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 15 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.78 14 2.78 26 2.79 28 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.78 29 2.80 30 2.80 31 2.80 14 0.411 0.413 0.000- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 8 2.77 2 2.77 16 2.77 14 2.77 11 2.77 13 2.77 21 2.80 31 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 19 2.77 40 2.77 21 2.77 28 2.77 36 2.77 18 2.77 30 2.77 38 2.77 20 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 25 2.77 24 2.77 44 2.77 29 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 17 2.77 21 2.77 38 2.77 23 2.77 18 2.78 26 2.78 25 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.75 24 2.76 36 2.77 18 2.77 28 2.77 22 2.77 17 2.77 27 2.77 35 2.79 16 2.79 5 2.79 10 2.80 21 0.495 0.996 0.080- 30 2.77 19 2.77 23 2.77 17 2.77 38 2.77 37 2.77 22 2.77 31 2.77 39 2.78 15 2.80 11 2.80 2 2.81 22 0.246 0.247 0.080- 31 2.76 27 2.76 39 2.76 35 2.76 33 2.77 24 2.77 20 2.77 21 2.77 23 2.77 15 2.80 16 2.81 8 2.82 23 0.245 0.997 0.079- 45 2.74 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 26 2.78 39 2.78 46 2.78 8 2.79 2 2.80 4 2.80 24 0.996 0.246 0.080- 44 2.75 23 2.76 20 2.76 46 2.77 22 2.77 18 2.77 35 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.80 25 0.495 0.496 0.079- 43 2.74 42 2.77 41 2.77 31 2.77 29 2.77 18 2.77 27 2.77 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.245 0.746 0.079- 43 2.75 45 2.77 47 2.77 32 2.77 28 2.77 27 2.77 19 2.78 25 2.78 23 2.78 3 2.79 4 2.79 12 2.79 27 0.245 0.496 0.079- 43 2.75 22 2.76 34 2.76 31 2.77 25 2.77 20 2.77 26 2.77 28 2.78 16 2.79 14 2.79 33 2.79 12 2.80 28 0.995 0.746 0.079- 34 2.76 47 2.77 20 2.77 17 2.77 30 2.77 40 2.77 26 2.77 27 2.78 32 2.78 9 2.79 10 2.79 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.77 32 2.77 25 2.77 30 2.77 31 2.77 18 2.77 48 2.78 24 2.78 6 2.79 13 2.80 7 2.80 30 0.745 0.996 0.080- 40 2.76 21 2.77 31 2.77 17 2.77 29 2.77 28 2.77 37 2.77 48 2.77 32 2.78 13 2.80 9 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 29 2.77 37 2.78 33 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.74 29 2.77 48 2.77 26 2.77 30 2.78 24 2.78 23 2.78 28 2.78 46 2.78 6 2.79 4 2.80 9 2.80 33 0.329 0.330 0.158- 49 2.72 22 2.77 37 2.77 35 2.77 34 2.77 42 2.77 43 2.78 39 2.78 31 2.78 27 2.79 51 2.81 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 53 2.77 36 2.77 33 2.77 40 2.78 43 2.79 47 2.79 55 2.81 51 2.82 35 0.079 0.329 0.158- 22 2.76 44 2.76 39 2.76 34 2.77 46 2.77 36 2.77 33 2.77 24 2.77 51 2.78 20 2.79 58 2.80 57 2.81 36 0.828 0.579 0.157- 41 2.76 18 2.76 20 2.77 34 2.77 17 2.77 44 2.77 35 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 39 2.77 40 2.77 38 2.77 33 2.77 21 2.77 30 2.77 42 2.77 31 2.78 48 2.78 52 2.79 56 2.80 50 2.81 38 0.578 0.829 0.158- 41 2.77 37 2.77 21 2.77 17 2.77 40 2.77 45 2.77 39 2.77 19 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.080 0.158- 45 2.76 22 2.76 35 2.76 37 2.77 46 2.77 38 2.77 21 2.78 33 2.78 23 2.78 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 37 2.77 48 2.77 17 2.77 47 2.77 38 2.77 28 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 38 2.77 25 2.77 43 2.77 60 2.78 42 2.78 44 2.79 45 2.80 64 2.82 42 0.580 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 37 2.77 33 2.77 44 2.78 49 2.78 41 2.78 43 2.79 60 2.79 52 2.82 43 0.329 0.580 0.156- 25 2.74 26 2.75 27 2.75 41 2.77 33 2.78 53 2.78 45 2.78 47 2.78 34 2.79 42 2.79 49 2.79 62 2.80 44 0.830 0.328 0.157- 24 2.75 46 2.75 60 2.76 48 2.76 35 2.76 29 2.77 36 2.77 18 2.77 42 2.78 41 2.79 58 2.81 59 2.82 45 0.327 0.832 0.157- 23 2.74 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.83 46 0.078 0.080 0.158- 44 2.75 45 2.75 47 2.77 35 2.77 39 2.77 24 2.77 48 2.77 32 2.78 23 2.78 63 2.79 57 2.80 59 2.80 47 0.077 0.831 0.157- 53 2.74 32 2.74 48 2.76 46 2.77 28 2.77 26 2.77 45 2.77 40 2.77 43 2.78 34 2.79 63 2.82 54 2.82 48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 30 2.77 46 2.77 29 2.78 37 2.78 52 2.79 54 2.80 59 2.81 49 0.411 0.412 0.235- 33 2.72 66 2.73 42 2.78 50 2.78 52 2.78 43 2.79 51 2.79 53 2.80 60 2.82 62 2.84 50 0.412 0.161 0.237- 61 2.74 56 2.76 57 2.77 52 2.78 49 2.78 39 2.80 37 2.81 51 2.81 33 2.81 51 0.158 0.414 0.237- 58 2.75 55 2.76 57 2.77 35 2.78 49 2.79 53 2.80 50 2.81 33 2.81 34 2.82 52 0.662 0.162 0.237- 54 2.76 56 2.76 59 2.77 50 2.78 49 2.78 48 2.79 37 2.79 60 2.80 42 2.82 53 0.160 0.666 0.234- 68 2.73 47 2.74 54 2.75 63 2.76 34 2.77 43 2.78 55 2.79 49 2.80 62 2.80 51 2.80 54 0.911 0.913 0.237- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.664 0.236- 64 2.75 56 2.75 51 2.76 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79 34 2.81 56 0.662 0.913 0.237- 55 2.75 50 2.76 64 2.76 52 2.76 61 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.162 0.162 0.237- 63 2.76 61 2.76 50 2.77 59 2.77 58 2.77 51 2.77 46 2.80 35 2.81 39 2.81 58 0.912 0.412 0.237- 60 2.73 51 2.75 64 2.77 57 2.77 59 2.77 55 2.78 35 2.80 36 2.81 44 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.76 54 2.77 57 2.77 52 2.77 58 2.77 46 2.80 48 2.81 44 2.82 60 0.665 0.412 0.235- 58 2.73 59 2.76 44 2.76 64 2.76 41 2.78 42 2.79 52 2.80 49 2.82 62 2.82 61 0.412 0.914 0.237- 62 2.73 50 2.74 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.83 62 0.412 0.668 0.234- 66 2.35 61 2.73 64 2.75 45 2.75 41 2.76 63 2.76 43 2.80 53 2.80 60 2.82 49 2.84 63 0.161 0.914 0.237- 53 2.76 57 2.76 62 2.76 59 2.76 61 2.77 54 2.78 46 2.79 45 2.82 47 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.76 56 2.76 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.542 0.400 0.319- 69 0.98 66 1.55 66 0.446 0.555 0.305- 69 1.00 65 1.55 62 2.35 49 2.73 67 0.253 0.496 0.324- 70 0.98 68 1.54 68 0.105 0.625 0.322- 70 0.98 67 1.54 53 2.73 69 0.445 0.467 0.311- 65 0.98 66 1.00 70 0.154 0.523 0.324- 68 0.98 67 0.98 71 0.589 0.402 0.387- 72 0.334 0.531 0.405- 73 0.467 0.403 0.407- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6661 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 position of ions in fractional coordinates (direct lattice) 0.661078920 0.663238890 0.000624080 0.411265540 0.913142050 0.000394250 0.411310730 0.663262520 0.000546060 0.161015130 0.913327530 0.000573150 0.911211790 0.413047700 0.000721520 0.911529900 0.162901040 0.000947730 0.661408630 0.413013390 0.000652900 0.161450690 0.163293630 0.000871560 0.911011490 0.913149220 0.000674040 0.910832140 0.663194720 0.000477890 0.661171160 0.912968650 0.000605550 0.160959000 0.663240780 0.000334570 0.661393220 0.162642910 0.000803800 0.411435190 0.412827000 0.000488020 0.411236460 0.162974760 0.000987720 0.161283960 0.412834130 0.000783560 0.744725830 0.746105020 0.079726880 0.745231240 0.495955520 0.079604360 0.494960340 0.746393420 0.079540220 0.994875500 0.496083390 0.079588120 0.495041790 0.995984140 0.079837460 0.245601710 0.246699120 0.080445200 0.244920660 0.996915000 0.079474960 0.995781410 0.246330110 0.079994020 0.495255550 0.495780710 0.079261950 0.244608430 0.746335570 0.079074870 0.245121360 0.495870670 0.079292430 0.994572180 0.746034740 0.079330020 0.745123240 0.245834780 0.079673820 0.744536190 0.996152640 0.079912200 0.494776100 0.246209830 0.079927510 0.994736590 0.996450920 0.079845990 0.328833790 0.329900820 0.158198300 0.077920100 0.579263040 0.156669140 0.079046360 0.329327530 0.158070610 0.828409170 0.578707990 0.157380220 0.578019500 0.079166990 0.157886810 0.578242150 0.829357630 0.157659440 0.328267240 0.079773190 0.157857990 0.827993910 0.830054160 0.157326010 0.579352660 0.579142690 0.156836730 0.579754890 0.328423760 0.156857560 0.328664940 0.580254320 0.156013890 0.830495540 0.327710080 0.157180710 0.326844720 0.832002240 0.156526010 0.078450340 0.080052590 0.157836160 0.077474990 0.831039810 0.156789460 0.828555800 0.079396840 0.157765960 0.411060590 0.412469040 0.234511500 0.411654070 0.161195880 0.237297330 0.158369080 0.414202120 0.236802210 0.662333370 0.161609220 0.236608920 0.160310320 0.666059750 0.233808150 0.911187850 0.913076440 0.236978250 0.909720550 0.664063000 0.235648810 0.661544720 0.912665460 0.237075440 0.161537250 0.162385530 0.237364650 0.911556520 0.412489660 0.236964880 0.912161070 0.162087470 0.237185630 0.665369720 0.412235140 0.234812490 0.411535580 0.913865780 0.236933790 0.412241210 0.667656890 0.233942860 0.161407870 0.913919150 0.236754080 0.662073420 0.663082570 0.236902950 0.541824650 0.400455420 0.318619530 0.446413360 0.554673650 0.305065690 0.253355790 0.496218680 0.324236120 0.105480760 0.624751260 0.322224190 0.444511590 0.466747430 0.311328050 0.154397740 0.522796400 0.324041660 0.589027580 0.402185140 0.387214030 0.334436080 0.530521190 0.404581170 0.466865310 0.403138980 0.407007620 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 0.034420551 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420551 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 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66107892 0.66323889 0.00062408 0.41126554 0.91314205 0.00039425 0.41131073 0.66326252 0.00054606 0.16101513 0.91332753 0.00057315 0.91121179 0.41304770 0.00072152 0.91152990 0.16290104 0.00094773 0.66140863 0.41301339 0.00065290 0.16145069 0.16329363 0.00087156 0.91101149 0.91314922 0.00067404 0.91083214 0.66319472 0.00047789 0.66117116 0.91296865 0.00060555 0.16095900 0.66324078 0.00033457 0.66139322 0.16264291 0.00080380 0.41143519 0.41282700 0.00048802 0.41123646 0.16297476 0.00098772 0.16128396 0.41283413 0.00078356 0.74472583 0.74610502 0.07972688 0.74523124 0.49595552 0.07960436 0.49496034 0.74639342 0.07954022 0.99487550 0.49608339 0.07958812 0.49504179 0.99598414 0.07983746 0.24560171 0.24669912 0.08044520 0.24492066 0.99691500 0.07947496 0.99578141 0.24633011 0.07999402 0.49525555 0.49578071 0.07926195 0.24460843 0.74633557 0.07907487 0.24512136 0.49587067 0.07929243 0.99457218 0.74603474 0.07933002 0.74512324 0.24583478 0.07967382 0.74453619 0.99615264 0.07991220 0.49477610 0.24620983 0.07992751 0.99473659 0.99645092 0.07984599 0.32883379 0.32990082 0.15819830 0.07792010 0.57926304 0.15666914 0.07904636 0.32932753 0.15807061 0.82840917 0.57870799 0.15738022 0.57801950 0.07916699 0.15788681 0.57824215 0.82935763 0.15765944 0.32826724 0.07977319 0.15785799 0.82799391 0.83005416 0.15732601 0.57935266 0.57914269 0.15683673 0.57975489 0.32842376 0.15685756 0.32866494 0.58025432 0.15601389 0.83049554 0.32771008 0.15718071 0.32684472 0.83200224 0.15652601 0.07845034 0.08005259 0.15783616 0.07747499 0.83103981 0.15678946 0.82855580 0.07939684 0.15776596 0.41106059 0.41246904 0.23451150 0.41165407 0.16119588 0.23729733 0.15836908 0.41420212 0.23680221 0.66233337 0.16160922 0.23660892 0.16031032 0.66605975 0.23380815 0.91118785 0.91307644 0.23697825 0.90972055 0.66406300 0.23564881 0.66154472 0.91266546 0.23707544 0.16153725 0.16238553 0.23736465 0.91155652 0.41248966 0.23696488 0.91216107 0.16208747 0.23718563 0.66536972 0.41223514 0.23481249 0.41153558 0.91386578 0.23693379 0.41224121 0.66765689 0.23394286 0.16140787 0.91391915 0.23675408 0.66207342 0.66308257 0.23690295 0.54182465 0.40045542 0.31861953 0.44641336 0.55467365 0.30506569 0.25335579 0.49621868 0.32423612 0.10548076 0.62475126 0.32222419 0.44451159 0.46674743 0.31132805 0.15439774 0.52279640 0.32404166 0.58902758 0.40218514 0.38721403 0.33443608 0.53052119 0.40458117 0.46686531 0.40313898 0.40700762 position of ions in cartesian coordinates (Angst): 11.00594662 6.36811245 0.01813103 9.62161636 8.76756678 0.01145391 8.23692284 6.36833933 0.01586436 6.84814347 8.76934767 0.01665139 12.39222235 3.96589259 0.02096190 11.00907385 1.56410029 0.02753384 9.62248968 3.96556316 0.01896832 2.69519751 1.56786976 0.02532092 15.16228911 8.76763562 0.01958249 13.77469055 6.36768835 0.01388386 12.39133356 8.76590187 0.01759269 5.46117792 6.36813060 0.00972007 8.23440275 1.56162185 0.02335233 6.85002609 3.96377353 0.01417816 5.46277954 1.56480812 0.02869565 4.07666412 3.96384199 0.02276431 12.39269568 7.16375463 2.31625812 11.01160802 4.76193506 2.31269862 9.62516958 7.16652371 2.31083520 13.78009762 4.76316281 2.31222681 11.00966613 9.56297813 2.31947074 4.09052551 2.36869062 2.33712705 8.24175854 9.57191582 2.30893924 12.40564669 2.36514756 2.32401918 8.23918367 4.76025661 2.30275078 6.84922248 7.16596826 2.29731566 5.46646979 4.76112037 2.30363630 15.16232740 7.16307983 2.30472838 9.62387897 2.36039163 2.31471660 13.77671949 9.56459599 2.32164211 6.85038451 2.36399268 2.32208691 16.55231962 9.56745994 2.31971855 5.47453561 3.16755478 4.59604210 4.07500765 5.56181526 4.55161632 2.70198953 3.16205032 4.59233240 12.39252748 5.55648592 4.57227491 6.84730218 0.76012475 4.58699257 11.00841452 7.96310761 4.58038692 4.08168446 0.76594520 4.58615528 13.78124830 7.96979536 4.57069997 9.63367277 5.56065971 4.55648521 8.24828456 3.15337274 4.55709037 6.86048554 5.57133307 4.53257972 11.02426464 3.14652031 4.56647866 8.23585680 7.98849993 4.54745805 1.31353850 0.76862787 4.58552106 5.46578454 7.97925912 4.55511190 9.62624706 0.76233166 4.58348158 6.84388860 3.96033657 6.81312459 5.45754841 1.54772814 6.89405967 4.05193053 3.97697680 6.87967524 8.23909589 1.55169683 6.87405970 5.46961288 6.39519704 6.79269057 15.16384094 8.76693682 6.88478962 13.76717973 6.37602517 6.84616619 12.39379446 8.76299078 6.88761323 2.69112319 1.55915060 6.89601548 12.39295087 3.96053455 6.88440119 11.01156159 1.55628877 6.89081451 9.66209170 3.95809077 6.82186907 9.62862222 8.77451570 6.88349795 8.27159895 6.41053204 6.79660422 6.85577735 8.77502813 6.87827694 11.01610599 6.36661154 6.88260198 8.22705967 3.84498736 9.25666568 8.02414526 5.32571933 8.86289395 5.55969326 4.76446180 9.41984117 4.63273155 5.99857206 9.36138975 7.51564598 4.48149251 9.04483060 4.60988758 5.01964875 9.41419163 8.75998242 3.86159533 11.24950132 6.64877650 5.09381860 11.75405862 7.41086920 3.87075366 11.82455284 -------------------------------------------------------------------------------------------------------- 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 4635 (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 : 8984 total energy-change (2. order) : 0.4223558E+04 (-0.2538351E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14396.719378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004076 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634690 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -403033.84943668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61750261 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00328086 eigenvalues EBANDS = 2467.20214739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.55763023 eV energy without entropy = 4223.56091109 energy(sigma->0) = 4223.55872385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4327800E+04 (-0.3921617E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14396.719378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004076 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634690 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -403033.84943668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61750261 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00119407 eigenvalues EBANDS = -1860.60255428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.24259652 eV energy without entropy = -104.24379058 energy(sigma->0) = -104.24299454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3230019E+03 (-0.3015695E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14396.719378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004076 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634690 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -403033.84943668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61750261 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01233182 eigenvalues EBANDS = -2183.61554885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.24445333 eV energy without entropy = -427.25678515 energy(sigma->0) = -427.24856393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.8502277E+01 (-0.8405073E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14396.719378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004076 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634690 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -403033.84943668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61750261 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01352696 eigenvalues EBANDS = -2192.11902116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.74673050 eV energy without entropy = -435.76025746 energy(sigma->0) = -435.75123949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.2901661E+00 (-0.2893731E+00) number of electron 674.0000009 magnetization 69.8752710 augmentation part 188.3457740 magnetization 53.5983379 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14396.719378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99484E+01 rms(broyden)= 0.99480E+01 rms(prec ) = 0.10024E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634690 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -403033.84943668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61750261 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01360296 eigenvalues EBANDS = -2192.40926325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.03689660 eV energy without entropy = -436.05049955 energy(sigma->0) = -436.04143091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.4746713E+02 (-0.1113593E+02) number of electron 674.0000010 magnetization 67.1394731 augmentation part 199.2953142 magnetization 50.3023844 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.805959 electrons x Angstroem Tr[quadrupol] -14383.268883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019003 eV added-field ion interaction 9.167395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72672E+01 rms(broyden)= 0.72666E+01 rms(prec ) = 0.77782E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9058 0.9058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.80066317 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402191.50956671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01574565 PAW double counting = 52070.75489033 -50362.73813731 entropy T*S EENTRO = 0.01455400 eigenvalues EBANDS = -2910.99034375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.56976745 eV energy without entropy = -388.58432146 energy(sigma->0) = -388.57461879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11284 total energy-change (2. order) :-0.4024407E+03 (-0.4301325E+02) number of electron 674.0000009 magnetization 65.6112220 augmentation part 181.7703710 magnetization 46.4753759 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.299669 electrons x Angstroem Tr[quadrupol] -14390.790146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.161003 eV added-field ion interaction -316.000674 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14780E+02 rms(broyden)= 0.14780E+02 rms(prec ) = 0.19891E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6081 1.0655 0.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1036.49059375 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402993.62845054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.83649157 PAW double counting = 56012.06364786 -54337.23766770 entropy T*S EENTRO = -0.01700819 eigenvalues EBANDS = -2143.60049341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -791.01045949 eV energy without entropy = -790.99345130 energy(sigma->0) = -791.00479009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10046 total energy-change (2. order) : 0.2922833E+03 (-0.1150375E+02) number of electron 674.0000010 magnetization 62.8043540 augmentation part 195.9651581 magnetization 50.6453193 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.501379 electrons x Angstroem Tr[quadrupol] -14398.678430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.183045 eV added-field ion interaction 110.546582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91356E+01 rms(broyden)= 0.91353E+01 rms(prec ) = 0.10298E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6284 1.3986 0.3259 0.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1464.01580849 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402721.77692234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.80087824 PAW double counting = 57968.54715039 -56318.27085914 entropy T*S EENTRO = -0.01767245 eigenvalues EBANDS = -2526.10798296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.72717259 eV energy without entropy = -498.70950015 energy(sigma->0) = -498.72128178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) : 0.8087438E+02 (-0.6600983E+01) number of electron 674.0000010 magnetization 60.3716166 augmentation part 200.6928903 magnetization 48.8993276 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.181570 electrons x Angstroem Tr[quadrupol] -14375.588405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000964 eV added-field ion interaction -6.399162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56834E+01 rms(broyden)= 0.56832E+01 rms(prec ) = 0.75052E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 1.6807 0.6447 0.3819 0.1214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.25214449 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402093.66330126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.51254405 PAW double counting = 60718.44003983 -59097.83586912 entropy T*S EENTRO = -0.01595866 eigenvalues EBANDS = -2931.62481727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85279078 eV energy without entropy = -417.83683212 energy(sigma->0) = -417.84747123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10322 total energy-change (2. order) : 0.1942311E+02 (-0.4166424E+01) number of electron 674.0000009 magnetization 58.6031559 augmentation part 199.7600651 magnetization 44.1932589 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.508282 electrons x Angstroem Tr[quadrupol] -14403.599612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.184056 eV added-field ion interaction -88.400425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44265E+01 rms(broyden)= 0.44260E+01 rms(prec ) = 0.64582E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6942 1.8087 0.5926 0.5926 0.3518 0.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1265.06778993 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402791.86953330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.87133145 PAW double counting = 61153.50289779 -59525.35081960 entropy T*S EENTRO = -0.01433316 eigenvalues EBANDS = -2140.71943979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.42967951 eV energy without entropy = -398.41534635 energy(sigma->0) = -398.42490179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10333 total energy-change (2. order) : 0.8466558E+01 (-0.2550930E+01) number of electron 674.0000010 magnetization 56.8643666 augmentation part 199.2623807 magnetization 40.6628267 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.879084 electrons x Angstroem Tr[quadrupol] -14417.529931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022608 eV added-field ion interaction -41.473306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46044E+01 rms(broyden)= 0.46042E+01 rms(prec ) = 0.57814E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6728 2.1051 0.7154 0.4393 0.4393 0.1271 0.2104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.15635670 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -403051.61651206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.28983605 PAW double counting = 61582.61180051 -59955.57496664 entropy T*S EENTRO = -0.01215107 eigenvalues EBANDS = -1921.89991221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.96312154 eV energy without entropy = -389.95097047 energy(sigma->0) = -389.95907119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9996 total energy-change (2. order) : 0.1473435E+02 (-0.7935686E+00) number of electron 674.0000010 magnetization 55.8513148 augmentation part 200.3454413 magnetization 39.5101278 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.163595 electrons x Angstroem Tr[quadrupol] -14410.240167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000783 eV added-field ion interaction -7.718075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30785E+01 rms(broyden)= 0.30778E+01 rms(prec ) = 0.39402E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6373 2.0833 0.5808 0.5808 0.4124 0.4124 0.1262 0.2651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.93341339 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402863.65059347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.49144971 PAW double counting = 62303.28302995 -60685.36568862 entropy T*S EENTRO = 0.00110364 eigenvalues EBANDS = -2119.00391566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.22877390 eV energy without entropy = -375.22987754 energy(sigma->0) = -375.22914178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) : 0.5705451E+00 (-0.3566442E+00) number of electron 674.0000010 magnetization 55.2221442 augmentation part 200.8021918 magnetization 39.5295723 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.110643 electrons x Angstroem Tr[quadrupol] -14404.685703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000358 eV added-field ion interaction 4.229562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24622E+01 rms(broyden)= 0.24621E+01 rms(prec ) = 0.31360E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5965 2.0839 0.4783 0.4783 0.5284 0.4833 0.3729 0.1264 0.2203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.88147475 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402729.09671777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.29967584 PAW double counting = 62228.63563216 -60611.02826042 entropy T*S EENTRO = -0.00210284 eigenvalues EBANDS = -2262.43035764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.65822876 eV energy without entropy = -374.65612592 energy(sigma->0) = -374.65752781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10112 total energy-change (2. order) : 0.1786510E+01 (-0.1327043E+00) number of electron 674.0000010 magnetization 53.9177636 augmentation part 200.9344462 magnetization 38.0430028 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.171910 electrons x Angstroem Tr[quadrupol] -14401.665805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000865 eV added-field ion interaction 7.597446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16293E+01 rms(broyden)= 0.16293E+01 rms(prec ) = 0.19808E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6086 2.1044 0.6702 0.6702 0.5295 0.4700 0.4700 0.1263 0.2422 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.24885220 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402664.91622383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.04318782 PAW double counting = 62210.53747529 -60592.85316687 entropy T*S EENTRO = -0.01288094 eigenvalues EBANDS = -2327.00138975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.87171891 eV energy without entropy = -372.85883797 energy(sigma->0) = -372.86742526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10451 total energy-change (2. order) :-0.2960969E+01 (-0.1355879E+00) number of electron 674.0000010 magnetization 52.1978094 augmentation part 201.0453091 magnetization 36.6783842 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.299775 electrons x Angstroem Tr[quadrupol] -14396.125585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002629 eV added-field ion interaction 9.670670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11698E+01 rms(broyden)= 0.11698E+01 rms(prec ) = 0.12099E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6211 2.1005 0.8720 0.8720 0.5389 0.5389 0.1264 0.3734 0.3341 0.2518 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.32031143 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402559.60849759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.85388969 PAW double counting = 62247.39016515 -60630.01417454 entropy T*S EENTRO = -0.01089000 eigenvalues EBANDS = -2433.84591964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.83268835 eV energy without entropy = -375.82179835 energy(sigma->0) = -375.82905835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10378 total energy-change (2. order) :-0.4843172E+01 (-0.1001776E+00) number of electron 674.0000010 magnetization 49.1888604 augmentation part 201.1001252 magnetization 33.6469385 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.450400 electrons x Angstroem Tr[quadrupol] -14393.305630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005935 eV added-field ion interaction 27.967982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11807E+01 rms(broyden)= 0.11807E+01 rms(prec ) = 0.13698E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6536 2.0137 1.1149 1.1149 0.6336 0.6336 0.3967 0.3967 0.1264 0.3149 0.2565 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.61431828 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402495.10308745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.68304731 PAW double counting = 62236.91506335 -60618.82055581 entropy T*S EENTRO = -0.00734089 eigenvalues EBANDS = -2519.03973271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67586077 eV energy without entropy = -380.66851987 energy(sigma->0) = -380.67341380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11489 total energy-change (2. order) :-0.6578962E+01 (-0.2178606E+00) number of electron 674.0000010 magnetization 46.6003646 augmentation part 200.7543578 magnetization 32.0147049 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.618386 electrons x Angstroem Tr[quadrupol] -14392.792105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011187 eV added-field ion interaction 43.934329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10708E+01 rms(broyden)= 0.10707E+01 rms(prec ) = 0.11844E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6648 1.7371 1.7371 0.9832 0.6739 0.6739 0.6029 0.3805 0.3805 0.1264 0.2616 0.2335 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.57541267 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402490.61655266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.88829695 PAW double counting = 62151.26446943 -60530.45600088 entropy T*S EENTRO = -0.00043526 eigenvalues EBANDS = -2544.99243972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.25482232 eV energy without entropy = -387.25438705 energy(sigma->0) = -387.25467723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10890 total energy-change (2. order) :-0.3648372E+01 (-0.1187294E+00) number of electron 674.0000010 magnetization 44.7303938 augmentation part 200.5532751 magnetization 30.5288051 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.740955 electrons x Angstroem Tr[quadrupol] -14392.838365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016061 eV added-field ion interaction 57.063925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71120E+00 rms(broyden)= 0.71117E+00 rms(prec ) = 0.74670E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6726 1.9384 1.9384 0.8115 0.8115 0.6612 0.6612 0.3974 0.3974 0.1264 0.3274 0.2431 0.2431 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.70013473 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402493.50520468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.52033657 PAW double counting = 62114.04664357 -60491.85239036 entropy T*S EENTRO = -0.00824233 eigenvalues EBANDS = -2557.88689942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.90319476 eV energy without entropy = -390.89495243 energy(sigma->0) = -390.90044731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10331 total energy-change (2. order) :-0.2945209E+01 (-0.4247251E-01) number of electron 674.0000010 magnetization 42.4601666 augmentation part 200.5322960 magnetization 28.7823735 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.780047 electrons x Angstroem Tr[quadrupol] -14391.951862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017801 eV added-field ion interaction 57.747143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69761E+00 rms(broyden)= 0.69761E+00 rms(prec ) = 0.77382E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6855 2.0680 2.0680 0.7879 0.7879 0.7002 0.7002 0.5088 0.4410 0.4410 0.1264 0.3030 0.2540 0.2246 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.38161304 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402481.01465409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.32330317 PAW double counting = 62124.67845215 -60502.57657731 entropy T*S EENTRO = -0.01139316 eigenvalues EBANDS = -2571.71157435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.84840338 eV energy without entropy = -393.83701022 energy(sigma->0) = -393.84460566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11191 total energy-change (2. order) :-0.2884212E+01 (-0.6345366E-01) number of electron 674.0000010 magnetization 38.8744165 augmentation part 200.5114786 magnetization 26.0104966 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.771670 electrons x Angstroem Tr[quadrupol] -14391.443790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017421 eV added-field ion interaction 54.824644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76963E+00 rms(broyden)= 0.76962E+00 rms(prec ) = 0.90156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7209 2.2759 2.2759 1.0238 1.0238 0.6671 0.6671 0.6795 0.4063 0.4063 0.1264 0.3488 0.2648 0.1864 0.2405 0.2211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.45949457 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402476.78226190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.32837713 PAW double counting = 62118.61901369 -60496.60121232 entropy T*S EENTRO = -0.01276673 eigenvalues EBANDS = -2573.82568690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.73261530 eV energy without entropy = -396.71984857 energy(sigma->0) = -396.72835972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12090 total energy-change (2. order) :-0.3311437E+01 (-0.1210632E+00) number of electron 674.0000010 magnetization 35.0774459 augmentation part 200.4535092 magnetization 23.4730440 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.721914 electrons x Angstroem Tr[quadrupol] -14391.561238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015246 eV added-field ion interaction 44.827889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75161E+00 rms(broyden)= 0.75160E+00 rms(prec ) = 0.89483E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7487 2.5145 2.5145 1.1895 1.1895 0.6477 0.6477 0.6486 0.5126 0.3995 0.3995 0.1264 0.3151 0.2420 0.2420 0.1863 0.2046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.46491331 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402491.37995240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.02724910 PAW double counting = 62072.73624523 -60450.44812229 entropy T*S EENTRO = -0.01651517 eigenvalues EBANDS = -2550.51029719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.04405225 eV energy without entropy = -400.02753708 energy(sigma->0) = -400.03854719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12242 total energy-change (2. order) :-0.3013371E+01 (-0.1196105E+00) number of electron 674.0000010 magnetization 29.0105422 augmentation part 200.3048452 magnetization 18.7767523 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.598788 electrons x Angstroem Tr[quadrupol] -14392.502961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010489 eV added-field ion interaction 26.462968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62182E+00 rms(broyden)= 0.62181E+00 rms(prec ) = 0.73454E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8482 4.1468 2.3459 1.3548 1.3548 0.6575 0.6575 0.7074 0.7074 0.4081 0.4081 0.3838 0.1264 0.2924 0.2529 0.2300 0.1866 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.10475002 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402526.26098564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.78907486 PAW double counting = 61997.68465262 -60374.80830863 entropy T*S EENTRO = -0.01638609 eigenvalues EBANDS = -2498.63264710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.05742280 eV energy without entropy = -403.04103671 energy(sigma->0) = -403.05196077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13140 total energy-change (2. order) :-0.4455531E+01 (-0.2222699E+00) number of electron 674.0000010 magnetization 25.4748003 augmentation part 200.0629507 magnetization 17.6698256 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.285948 electrons x Angstroem Tr[quadrupol] -14395.494612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002392 eV added-field ion interaction 12.637244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67054E+00 rms(broyden)= 0.67053E+00 rms(prec ) = 0.80034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8677 4.9057 2.3923 1.4061 1.4061 0.6646 0.6646 0.6975 0.6975 0.4067 0.4067 0.4406 0.1264 0.2958 0.2634 0.2291 0.2291 0.1864 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.28712233 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402590.27440249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.42240709 PAW double counting = 61875.00536269 -60251.43994470 entropy T*S EENTRO = -0.02336000 eigenvalues EBANDS = -2422.57256542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.51295334 eV energy without entropy = -407.48959334 energy(sigma->0) = -407.50516667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11937 total energy-change (2. order) :-0.2010702E+01 (-0.7090355E-01) number of electron 674.0000010 magnetization 24.5958958 augmentation part 199.9388264 magnetization 18.3721079 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.053080 electrons x Angstroem Tr[quadrupol] -14397.691303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction 2.029107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64473E+00 rms(broyden)= 0.64472E+00 rms(prec ) = 0.77759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8246 4.9218 2.3980 1.4087 1.4087 0.6651 0.6651 0.6947 0.6947 0.4065 0.4065 0.4420 0.1264 0.2948 0.2637 0.2277 0.2277 0.1863 0.2003 0.0285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.68129540 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402633.28970704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.79495372 PAW double counting = 61793.05502489 -60169.14507129 entropy T*S EENTRO = -0.02127680 eigenvalues EBANDS = -2369.68130145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.52365541 eV energy without entropy = -409.50237861 energy(sigma->0) = -409.51656314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10499 total energy-change (2. order) :-0.3495838E+00 (-0.6935424E-02) number of electron 674.0000010 magnetization 24.2428689 augmentation part 199.9158688 magnetization 18.4120867 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.026828 electrons x Angstroem Tr[quadrupol] -14398.480625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 2.146159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59657E+00 rms(broyden)= 0.59657E+00 rms(prec ) = 0.70638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7835 4.9218 2.3980 1.4086 1.4086 0.6651 0.6651 0.6947 0.6947 0.4065 0.4065 0.4420 0.1264 0.2948 0.2637 0.2277 0.2277 0.1863 0.2003 0.0015 0.0299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.79840844 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402645.82557115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.48182667 PAW double counting = 61770.28111183 -60146.30164144 entropy T*S EENTRO = -0.02181657 eigenvalues EBANDS = -2357.36798418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.87323924 eV energy without entropy = -409.85142267 energy(sigma->0) = -409.86596705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10723 total energy-change (2. order) :-0.2809473E+00 (-0.2322694E-02) number of electron 674.0000010 magnetization 22.9073529 augmentation part 199.9102805 magnetization 17.2541052 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.030460 electrons x Angstroem Tr[quadrupol] -14398.782303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction 3.072917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58184E+00 rms(broyden)= 0.58184E+00 rms(prec ) = 0.68083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7857 4.9432 2.3967 1.4116 1.4116 0.6637 0.6637 0.7003 0.7003 0.3384 0.3384 0.4065 0.4065 0.4317 0.1264 0.2966 0.2637 0.2312 0.2312 0.1864 0.2001 0.1520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.72516052 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402650.20796433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.20764991 PAW double counting = 61762.44316732 -60138.46137782 entropy T*S EENTRO = -0.02191092 eigenvalues EBANDS = -2353.92133834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.15418651 eV energy without entropy = -410.13227559 energy(sigma->0) = -410.14688287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11556 total energy-change (2. order) :-0.6662777E+00 (-0.6102663E-02) number of electron 674.0000010 magnetization 22.3841606 augmentation part 199.9023613 magnetization 17.4074785 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.109320 electrons x Angstroem Tr[quadrupol] -14399.184105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000350 eV added-field ion interaction -6.788349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69148E+00 rms(broyden)= 0.69148E+00 rms(prec ) = 0.85200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7839 4.8775 2.3850 1.4020 1.4020 0.7443 0.6646 0.6646 0.7031 0.7031 0.3838 0.3838 0.4064 0.4064 0.4168 0.1264 0.2993 0.2605 0.2332 0.2332 0.1864 0.1991 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.86357202 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402659.78775900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.70453951 PAW double counting = 61740.15784293 -60116.24585241 entropy T*S EENTRO = -0.01315132 eigenvalues EBANDS = -2334.58208309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.82046420 eV energy without entropy = -410.80731288 energy(sigma->0) = -410.81608043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10580 total energy-change (2. order) : 0.3574150E+00 (-0.1175931E-02) number of electron 674.0000010 magnetization 21.6305172 augmentation part 199.8825986 magnetization 16.8521653 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.159648 electrons x Angstroem Tr[quadrupol] -14399.587042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000746 eV added-field ion interaction -6.579180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70614E+00 rms(broyden)= 0.70614E+00 rms(prec ) = 0.87838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7895 4.9147 2.4035 1.3987 1.3987 0.8141 0.8141 0.6650 0.6650 0.6974 0.6974 0.4199 0.4098 0.4098 0.3720 0.3720 0.1264 0.3001 0.2584 0.2345 0.2345 0.1865 0.1984 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.07234551 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402664.15750888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.10223129 PAW double counting = 61731.14325758 -60107.22506702 entropy T*S EENTRO = -0.01195546 eigenvalues EBANDS = -2330.46877942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.46304923 eV energy without entropy = -410.45109378 energy(sigma->0) = -410.45906408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11655 total energy-change (2. order) :-0.3959153E-01 (-0.3105558E-02) number of electron 674.0000010 magnetization 20.5244364 augmentation part 199.9055660 magnetization 16.1356394 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.141453 electrons x Angstroem Tr[quadrupol] -14399.918278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000585 eV added-field ion interaction -4.563238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64567E+00 rms(broyden)= 0.64566E+00 rms(prec ) = 0.77331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8254 4.9151 2.3891 1.4616 1.4616 1.3894 1.3894 0.6648 0.6648 0.7190 0.7190 0.4595 0.4595 0.3977 0.3977 0.3960 0.1264 0.3034 0.2604 0.2351 0.2351 0.2141 0.1867 0.1964 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.08844795 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402662.36010339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.04711708 PAW double counting = 61707.40082056 -60083.34234918 entropy T*S EENTRO = -0.01286568 eigenvalues EBANDS = -2334.40613526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.50264077 eV energy without entropy = -410.48977509 energy(sigma->0) = -410.49835221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12224 total energy-change (2. order) :-0.5118534E+00 (-0.3601460E-02) number of electron 674.0000010 magnetization 20.2734965 augmentation part 199.9088467 magnetization 16.4419738 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.103450 electrons x Angstroem Tr[quadrupol] -14400.119475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000313 eV added-field ion interaction -2.719967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59793E+00 rms(broyden)= 0.59792E+00 rms(prec ) = 0.68294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7773 4.9188 2.3937 1.3935 1.3935 1.0724 1.0724 0.6647 0.6647 0.7120 0.7120 0.4091 0.4534 0.4534 0.3960 0.3960 0.3950 0.1264 0.3041 0.2594 0.2358 0.2358 0.2196 0.1866 0.1972 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.93199106 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402657.72563877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.50469518 PAW double counting = 61696.54222932 -60072.47658951 entropy T*S EENTRO = -0.01314873 eigenvalues EBANDS = -2340.86045988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.01449416 eV energy without entropy = -411.00134544 energy(sigma->0) = -411.01011125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10327 total energy-change (2. order) :-0.4017121E+00 (-0.2650586E-03) number of electron 674.0000010 magnetization 20.9351171 augmentation part 199.9091684 magnetization 17.2201141 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.103135 electrons x Angstroem Tr[quadrupol] -14400.158536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000311 eV added-field ion interaction -2.403977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59177E+00 rms(broyden)= 0.59177E+00 rms(prec ) = 0.67365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7664 4.9135 2.3924 1.3934 1.3934 1.0364 1.0364 0.8683 0.6643 0.6643 0.7156 0.7156 0.4610 0.4610 0.3967 0.3967 0.3923 0.1264 0.3050 0.2609 0.2376 0.2376 0.2250 0.1866 0.1974 0.1683 0.0816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.24798229 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402657.34568928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.09931249 PAW double counting = 61694.84298813 -60070.78581431 entropy T*S EENTRO = -0.01209539 eigenvalues EBANDS = -2341.54531737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.41620629 eV energy without entropy = -411.40411089 energy(sigma->0) = -411.41217449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10454 total energy-change (2. order) : 0.3776153E-01 (-0.3433675E-03) number of electron 674.0000010 magnetization 22.2225943 augmentation part 199.9124771 magnetization 18.1885322 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.099880 electrons x Angstroem Tr[quadrupol] -14400.038344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000292 eV added-field ion interaction -2.328094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59448E+00 rms(broyden)= 0.59448E+00 rms(prec ) = 0.67983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8211 4.9041 2.2391 2.3923 1.3922 1.3922 1.2480 1.2480 0.6635 0.6635 0.7254 0.7254 0.4760 0.4760 0.4007 0.4007 0.4056 0.1264 0.3006 0.2678 0.2678 0.2586 0.2348 0.2348 0.1984 0.1865 0.1689 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.32388505 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402657.66867979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.13983440 PAW double counting = 61700.35575593 -60076.29946593 entropy T*S EENTRO = -0.01460867 eigenvalues EBANDS = -2341.29759290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.37844475 eV energy without entropy = -411.36383609 energy(sigma->0) = -411.37357520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12024 total energy-change (2. order) : 0.1598371E+00 (-0.1143996E-02) number of electron 674.0000010 magnetization 21.8784761 augmentation part 199.9097243 magnetization 17.2353863 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.107940 electrons x Angstroem Tr[quadrupol] -14399.999250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000341 eV added-field ion interaction -2.515969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59945E+00 rms(broyden)= 0.59945E+00 rms(prec ) = 0.68854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9184 4.7040 4.8544 2.4211 1.5137 1.5137 1.3915 1.3915 0.6629 0.6629 0.7167 0.7167 0.5383 0.5383 0.4544 0.4034 0.4034 0.3615 0.3615 0.1264 0.3012 0.2579 0.2408 0.2408 0.2296 0.1866 0.1979 0.1682 0.1559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.13596135 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402662.16221363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.32036387 PAW double counting = 61709.07613649 -60085.03330037 entropy T*S EENTRO = -0.01748993 eigenvalues EBANDS = -2336.62049260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.21860766 eV energy without entropy = -411.20111773 energy(sigma->0) = -411.21277768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10027 total energy-change (2. order) :-0.4775239E-01 (-0.7661830E-04) number of electron 674.0000010 magnetization 25.4744897 augmentation part 199.9091198 magnetization 21.0015410 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.102239 electrons x Angstroem Tr[quadrupol] -14399.976032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000306 eV added-field ion interaction -2.383090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60020E+00 rms(broyden)= 0.60020E+00 rms(prec ) = 0.68858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0711 8.8320 4.8698 2.4660 1.6851 1.6851 1.4001 1.4001 0.6562 0.6562 0.7006 0.7006 0.6952 0.6952 0.5084 0.5084 0.3997 0.3997 0.3652 0.1264 0.3284 0.2981 0.2541 0.2541 0.2350 0.2327 0.1866 0.1979 0.1681 0.1581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.26887507 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402660.43079136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.26501538 PAW double counting = 61708.03687865 -60083.99448722 entropy T*S EENTRO = -0.01685934 eigenvalues EBANDS = -2338.47741839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.26636005 eV energy without entropy = -411.24950071 energy(sigma->0) = -411.26074027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17097 total energy-change (2. order) : 0.2907348E+00 (-0.7654681E-02) number of electron 674.0000010 magnetization 25.6991504 augmentation part 199.5260600 magnetization 18.3832507 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.180611 electrons x Angstroem Tr[quadrupol] -14400.381060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000954 eV added-field ion interaction -4.209855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79907E+00 rms(broyden)= 0.79796E+00 rms(prec ) = 0.93654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0238 8.4066 4.9122 2.4553 1.6675 1.6675 1.4087 1.4087 0.6845 0.6845 0.6529 0.6529 0.6975 0.6975 0.5334 0.5334 0.4001 0.4001 0.3405 0.3405 0.0651 0.1264 0.2908 0.2540 0.2540 0.2367 0.2320 0.1866 0.1979 0.1681 0.1581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.44146199 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402682.17435939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.82123382 PAW double counting = 61714.04844409 -60089.94557425 entropy T*S EENTRO = -0.02640590 eigenvalues EBANDS = -2315.22285280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.97562528 eV energy without entropy = -410.94921937 energy(sigma->0) = -410.96682331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12524 total energy-change (2. order) : 0.5709173E+00 (-0.1152897E-02) number of electron 674.0000010 magnetization 25.9361937 augmentation part 199.5331937 magnetization 18.4765714 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.171295 electrons x Angstroem Tr[quadrupol] -14400.149123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000858 eV added-field ion interaction -3.992701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80002E+00 rms(broyden)= 0.79998E+00 rms(prec ) = 0.94545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0174 8.2088 5.2755 2.3980 1.6918 1.6918 1.3958 1.3958 0.6939 0.6939 0.6552 0.6552 0.6479 0.6479 0.4581 0.4581 0.5709 0.4009 0.4009 0.4438 0.3358 0.3358 0.1264 0.2720 0.2537 0.2497 0.2383 0.2313 0.1866 0.1979 0.1681 0.1581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.65871118 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402678.62387607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.37546760 PAW double counting = 61715.43808672 -60091.33392390 entropy T*S EENTRO = -0.02560180 eigenvalues EBANDS = -2318.97599891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.40470802 eV energy without entropy = -410.37910622 energy(sigma->0) = -410.39617409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17559 total energy-change (2. order) :-0.1704699E+00 (-0.1921202E-01) number of electron 674.0000010 magnetization 28.9516451 augmentation part 200.0321734 magnetization 22.2004370 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.030211 electrons x Angstroem Tr[quadrupol] -14397.401244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction 0.884451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75977E+00 rms(broyden)= 0.75867E+00 rms(prec ) = 0.91296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1271 9.7255 6.7031 2.2583 2.1465 2.1465 1.3818 1.3818 0.9803 0.9803 0.6597 0.6597 0.6744 0.6107 0.6107 0.4683 0.4683 0.4868 0.4009 0.4009 0.3296 0.3296 0.1264 0.2784 0.2569 0.2514 0.2392 0.2312 0.1979 0.1866 0.1581 0.1681 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.53669515 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402613.78127635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.42661086 PAW double counting = 61733.42997069 -60109.48819835 entropy T*S EENTRO = -0.02132635 eigenvalues EBANDS = -2388.76008071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.57517790 eV energy without entropy = -410.55385154 energy(sigma->0) = -410.56806911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.5135547E+00 (-0.1221068E+00) number of electron 674.0000010 magnetization 32.1025697 augmentation part 200.2589797 magnetization 23.4850627 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.581712 electrons x Angstroem Tr[quadrupol] -14391.750067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009900 eV added-field ion interaction 22.237118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76894E+00 rms(broyden)= 0.76886E+00 rms(prec ) = 0.85207E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1690 11.6775 6.5442 2.3016 2.3016 2.2826 1.3899 1.3899 1.0245 1.0245 0.6605 0.6605 0.6744 0.6017 0.6017 0.4580 0.4580 0.5152 0.4008 0.4008 0.1264 0.3307 0.3146 0.3146 0.2628 0.2628 0.2402 0.2402 0.2302 0.1979 0.1866 0.1682 0.1581 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.87948922 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402470.33783183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.92101524 PAW double counting = 61785.37579598 -60161.73674704 entropy T*S EENTRO = -0.00850259 eigenvalues EBANDS = -2554.26437877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.08873264 eV energy without entropy = -411.08023004 energy(sigma->0) = -411.08589844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17522 total energy-change (2. order) :-0.3935784E+00 (-0.2082306E-01) number of electron 674.0000010 magnetization 29.3052211 augmentation part 200.6411828 magnetization 19.3798844 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.942644 electrons x Angstroem Tr[quadrupol] -14388.554811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025995 eV added-field ion interaction 38.846971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10442E+01 rms(broyden)= 0.10432E+01 rms(prec ) = 0.11199E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1414 11.3215 6.9600 2.3234 2.3234 2.2539 1.3488 1.3488 1.0408 1.0408 0.7875 0.6599 0.6599 0.5877 0.5877 0.4542 0.4542 0.4821 0.4009 0.4009 0.1180 0.3648 0.1264 0.3156 0.3156 0.2666 0.2666 0.2418 0.2418 0.2307 0.1979 0.1866 0.1581 0.1682 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.47324711 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402391.62340189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.45552382 PAW double counting = 61822.67112560 -60198.98480780 entropy T*S EENTRO = -0.01736235 eigenvalues EBANDS = -2650.53906265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.48231100 eV energy without entropy = -411.46494865 energy(sigma->0) = -411.47652355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15668 total energy-change (2. order) :-0.2392559E+00 (-0.4659107E-02) number of electron 674.0000010 magnetization 24.6412853 augmentation part 200.6964102 magnetization 15.5425987 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.929854 electrons x Angstroem Tr[quadrupol] -14389.103570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025295 eV added-field ion interaction 41.094183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10944E+01 rms(broyden)= 0.10943E+01 rms(prec ) = 0.11854E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0652 8.8447 7.3778 2.2834 2.2834 2.2095 1.3448 1.3448 1.0366 1.0366 0.5566 0.8105 0.6594 0.6594 0.5877 0.5877 0.4564 0.4564 0.4009 0.4009 0.4496 0.3891 0.3207 0.3207 0.1264 0.2699 0.2639 0.2432 0.2392 0.2313 0.1866 0.1979 0.2090 0.1581 0.1681 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.72115935 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402394.98545948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.20730900 PAW double counting = 61801.00859098 -60177.17517013 entropy T*S EENTRO = -0.01139155 eigenvalues EBANDS = -2649.56903227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.72156694 eV energy without entropy = -411.71017539 energy(sigma->0) = -411.71776976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17056 total energy-change (2. order) : 0.1337937E+00 (-0.1242385E-01) number of electron 674.0000010 magnetization 21.5418243 augmentation part 200.3146558 magnetization 14.2937901 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.743943 electrons x Angstroem Tr[quadrupol] -14391.455789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016191 eV added-field ion interaction 32.877992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71187E+00 rms(broyden)= 0.71054E+00 rms(prec ) = 0.75840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0406 8.3414 6.7251 2.4303 2.4303 2.2149 1.0170 1.3358 1.3358 1.0746 1.0746 0.7782 0.6598 0.6598 0.5953 0.5953 0.4609 0.4609 0.4906 0.4906 0.4007 0.4007 0.3921 0.3259 0.3259 0.1264 0.2781 0.2575 0.2483 0.2397 0.2310 0.1979 0.1866 0.1581 0.1682 0.1768 0.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.51407165 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402439.04176315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.55312883 PAW double counting = 61769.30815765 -60145.54935715 entropy T*S EENTRO = -0.00977747 eigenvalues EBANDS = -2596.44466074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.58777321 eV energy without entropy = -411.57799574 energy(sigma->0) = -411.58451406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17118 total energy-change (2. order) :-0.1169532E+01 (-0.1111248E-01) number of electron 674.0000010 magnetization 19.5118716 augmentation part 200.9035411 magnetization 13.7930153 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.849907 electrons x Angstroem Tr[quadrupol] -14391.430759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021132 eV added-field ion interaction 40.096801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12181E+01 rms(broyden)= 0.12169E+01 rms(prec ) = 0.13580E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0265 8.5490 6.4925 2.4000 2.4000 2.2536 1.4061 1.4061 1.1773 1.0894 1.0894 0.6606 0.6606 0.7203 0.6181 0.6181 0.5385 0.5385 0.4712 0.4712 0.4012 0.4012 0.4022 0.3263 0.3263 0.1264 0.2795 0.2527 0.2527 0.2380 0.2314 0.1866 0.1979 0.2082 0.1581 0.1682 0.1721 0.0905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.72793944 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402415.44655360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.96899362 PAW double counting = 61752.23800877 -60128.41901511 entropy T*S EENTRO = -0.01204920 eigenvalues EBANDS = -2627.89705621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.75730512 eV energy without entropy = -412.74525592 energy(sigma->0) = -412.75328872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15920 total energy-change (2. order) :-0.1150303E+00 (-0.4072933E-02) number of electron 674.0000010 magnetization 19.7371993 augmentation part 200.8524617 magnetization 15.1044492 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.881120 electrons x Angstroem Tr[quadrupol] -14393.359946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022713 eV added-field ion interaction 70.487513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11632E+01 rms(broyden)= 0.11631E+01 rms(prec ) = 0.13044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0167 8.5676 6.4475 2.4264 2.4264 2.2765 1.3592 1.4371 1.4371 1.1087 1.1087 0.6614 0.6614 0.6871 0.6300 0.6300 0.5287 0.5287 0.4799 0.4799 0.4017 0.4017 0.4102 0.3270 0.3270 0.1264 0.2332 0.2332 0.2775 0.2578 0.2482 0.2400 0.2310 0.1979 0.1866 0.1682 0.1692 0.1578 0.1575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.11707122 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402416.45212349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.83130426 PAW double counting = 61738.13420631 -60114.37123779 entropy T*S EENTRO = -0.02143700 eigenvalues EBANDS = -2657.19254606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.87233537 eV energy without entropy = -412.85089837 energy(sigma->0) = -412.86518971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16279 total energy-change (2. order) :-0.1226343E+01 (-0.5778005E-02) number of electron 674.0000010 magnetization 19.7795652 augmentation part 201.2154445 magnetization 15.2587492 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 1.025338 electrons x Angstroem Tr[quadrupol] -14392.860040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030756 eV added-field ion interaction 97.320582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15658E+01 rms(broyden)= 0.15652E+01 rms(prec ) = 0.17923E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9905 8.5768 6.4277 2.4281 2.4281 2.2775 1.4376 1.4376 1.3573 1.1086 1.1086 0.6614 0.6614 0.6865 0.6297 0.6297 0.5294 0.5294 0.4794 0.4794 0.4017 0.4017 0.4101 0.3270 0.3270 0.0065 0.1264 0.2775 0.2319 0.2319 0.2577 0.2483 0.2400 0.2310 0.1979 0.1866 0.1682 0.1692 0.1580 0.1568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1450.94209719 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402375.66939899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.77355430 PAW double counting = 61751.10330258 -60127.42712759 entropy T*S EENTRO = -0.01151692 eigenvalues EBANDS = -2725.89201593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09867819 eV energy without entropy = -414.08716127 energy(sigma->0) = -414.09483921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11214 total energy-change (2. order) : 0.2601926E+00 (-0.2645519E-03) number of electron 674.0000010 magnetization 9.6821084 augmentation part 201.2542817 magnetization 5.2553028 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 1.041721 electrons x Angstroem Tr[quadrupol] -14393.323804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031747 eV added-field ion interaction 108.199929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16233E+01 rms(broyden)= 0.16232E+01 rms(prec ) = 0.18606E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9934 10.7665 2.6928 2.6928 2.6009 2.6009 2.1846 1.5068 1.5068 1.1480 1.1480 0.7232 0.7232 0.6557 0.6557 0.6906 0.6208 0.6208 0.4746 0.4746 0.4436 0.4436 0.4010 0.4010 0.0516 0.3251 0.3251 0.1264 0.2988 0.2646 0.2646 0.2425 0.2425 0.2308 0.1979 0.1866 0.1581 0.1682 0.1779 0.1711 0.1293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1461.82045254 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402374.77448845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.06520430 PAW double counting = 61752.44261020 -60128.76404506 entropy T*S EENTRO = -0.00772246 eigenvalues EBANDS = -2737.70292386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.83848563 eV energy without entropy = -413.83076317 energy(sigma->0) = -413.83591147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17913 total energy-change (2. order) : 0.2169448E+00 (-0.3670488E-01) number of electron 674.0000010 magnetization 1.6987462 augmentation part 200.6999198 magnetization 0.3788849 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.756820 electrons x Angstroem Tr[quadrupol] -14395.586756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016756 eV added-field ion interaction 78.608198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92702E+00 rms(broyden)= 0.92500E+00 rms(prec ) = 0.10253E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0888 14.9025 3.4072 3.4072 2.1180 1.8220 1.8220 1.5879 1.5879 1.1952 1.1952 0.7810 0.7810 0.6581 0.6581 0.6995 0.6426 0.6426 0.5558 0.5558 0.4673 0.4673 0.4007 0.4007 0.0507 0.3562 0.3271 0.3271 0.1264 0.2861 0.2579 0.2579 0.2415 0.2415 0.2307 0.1979 0.1866 0.1581 0.1730 0.1682 0.1663 0.1338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.24371202 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402406.31261906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.30578801 PAW double counting = 61720.63346777 -60097.53353612 entropy T*S EENTRO = 0.00813004 eigenvalues EBANDS = -2675.04891067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.62154085 eV energy without entropy = -413.62967088 energy(sigma->0) = -413.62425086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17811 total energy-change (2. order) :-0.6404365E+00 (-0.2358188E-01) number of electron 674.0000010 magnetization -0.0486143 augmentation part 200.6266489 magnetization 0.5951126 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.469596 electrons x Angstroem Tr[quadrupol] -14397.618606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006451 eV added-field ion interaction 44.572017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81826E+00 rms(broyden)= 0.81799E+00 rms(prec ) = 0.90270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1180 16.9680 3.5164 3.5164 2.0187 1.7160 1.7160 1.6620 1.6620 1.1339 1.1339 0.7643 0.7643 0.7318 0.7318 0.6598 0.6598 0.5597 0.5353 0.5353 0.4523 0.4523 0.4004 0.4004 0.3669 0.3669 0.0507 0.3270 0.3270 0.1264 0.2857 0.2587 0.2587 0.2413 0.2413 0.2307 0.1979 0.1866 0.1581 0.1738 0.1684 0.1680 0.1322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.21783620 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402449.46718925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90012486 PAW double counting = 61686.84535576 -60064.01506749 entropy T*S EENTRO = -0.00469026 eigenvalues EBANDS = -2596.82077436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.26197738 eV energy without entropy = -414.25728713 energy(sigma->0) = -414.26041396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15784 total energy-change (2. order) :-0.2844834E-01 (-0.3303577E-02) number of electron 674.0000010 magnetization 0.4186232 augmentation part 200.6091094 magnetization 1.6636150 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.386638 electrons x Angstroem Tr[quadrupol] -14398.300996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004373 eV added-field ion interaction 35.544425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77838E+00 rms(broyden)= 0.77836E+00 rms(prec ) = 0.86323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1153 17.3680 3.4965 3.4965 1.7551 1.7551 1.8798 1.7388 1.7388 1.0902 1.0902 0.7942 0.7942 0.6686 0.6686 0.6585 0.6585 0.5682 0.5682 0.4874 0.4874 0.5438 0.5041 0.5041 0.4008 0.4008 0.0507 0.3312 0.3312 0.1264 0.3072 0.2796 0.2586 0.2586 0.2417 0.2417 0.2307 0.1979 0.1866 0.1581 0.1734 0.1683 0.1674 0.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.19232227 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402464.89346203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53697443 PAW double counting = 61693.31630167 -60070.67548514 entropy T*S EENTRO = -0.00661252 eigenvalues EBANDS = -2571.84289158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29042572 eV energy without entropy = -414.28381321 energy(sigma->0) = -414.28822155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14411 total energy-change (2. order) :-0.2224706E+00 (-0.2131508E-02) number of electron 674.0000010 magnetization 2.5326302 augmentation part 200.6042714 magnetization 3.6849254 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.389958 electrons x Angstroem Tr[quadrupol] -14398.186677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004449 eV added-field ion interaction 34.686138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73014E+00 rms(broyden)= 0.73013E+00 rms(prec ) = 0.81665E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1318 17.8815 3.3744 3.3744 1.8929 1.8929 2.0292 2.0292 1.4930 1.1066 1.1066 0.9244 0.9244 0.8525 0.8525 0.6583 0.6583 0.5892 0.5892 0.5907 0.5435 0.5435 0.4734 0.4734 0.4008 0.4008 0.0507 0.3579 0.3259 0.3259 0.1264 0.2860 0.2603 0.2603 0.2542 0.2414 0.2414 0.2307 0.1979 0.1866 0.1581 0.1736 0.1683 0.1676 0.1326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.33395993 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402461.30220083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19457110 PAW double counting = 61716.96679451 -60094.56585387 entropy T*S EENTRO = -0.00483242 eigenvalues EBANDS = -2574.21776193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51289635 eV energy without entropy = -414.50806394 energy(sigma->0) = -414.51128555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16642 total energy-change (2. order) :-0.8414280E+00 (-0.8604706E-02) number of electron 674.0000010 magnetization 9.7522792 augmentation part 200.6063385 magnetization 10.3304480 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.448797 electrons x Angstroem Tr[quadrupol] -14397.440146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005892 eV added-field ion interaction 39.919770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64274E+00 rms(broyden)= 0.64273E+00 rms(prec ) = 0.73388E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0219 12.8924 3.5864 3.5864 2.4228 1.6933 1.6933 1.4976 0.9547 0.9547 0.8989 0.8989 0.7791 0.6071 0.6071 0.4617 0.4617 0.6295 0.5589 0.5589 0.0497 0.4352 0.4352 0.3753 0.3753 0.3217 0.3217 0.1224 0.1224 0.2871 0.2654 0.2505 0.2420 0.2340 0.2340 0.1583 0.1980 0.1805 0.1884 0.1676 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.56614846 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402434.30822814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15024737 PAW double counting = 61774.60553736 -60152.75326958 entropy T*S EENTRO = -0.00475289 eigenvalues EBANDS = -2605.69243412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.35432437 eV energy without entropy = -415.34957148 energy(sigma->0) = -415.35274007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17884 total energy-change (2. order) : 0.1116047E+00 (-0.2322594E-01) number of electron 674.0000010 magnetization 7.3691373 augmentation part 200.6213074 magnetization 6.3346837 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.656628 electrons x Angstroem Tr[quadrupol] -14394.816721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012614 eV added-field ion interaction 56.446886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67534E+00 rms(broyden)= 0.67531E+00 rms(prec ) = 0.75737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0226 13.6608 3.6344 3.6344 2.6101 1.5726 1.5726 1.3701 0.9008 0.9008 0.8956 0.8956 0.8425 0.5995 0.5995 0.6635 0.4863 0.4863 0.0497 0.5550 0.5550 0.4234 0.4234 0.4165 0.4165 0.1117 0.3253 0.3253 0.3252 0.2849 0.1577 0.1577 0.1650 0.1685 0.2014 0.2014 0.1855 0.1989 0.2436 0.2436 0.2337 0.2337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.08654290 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402374.95022449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10431487 PAW double counting = 61880.55338233 -60259.34669241 entropy T*S EENTRO = 0.00358439 eigenvalues EBANDS = -2680.77605442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.24271966 eV energy without entropy = -415.24630406 energy(sigma->0) = -415.24391446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15670 total energy-change (2. order) :-0.2615469E+00 (-0.5299457E-02) number of electron 674.0000010 magnetization 4.9301235 augmentation part 200.6629654 magnetization 4.2616748 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.605087 electrons x Angstroem Tr[quadrupol] -14395.289811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010711 eV added-field ion interaction 52.016198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62861E+00 rms(broyden)= 0.62860E+00 rms(prec ) = 0.71835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0536 15.4254 3.4673 3.4673 2.6579 1.5060 1.5060 1.5852 0.8719 0.8719 0.9354 0.9354 0.6039 0.6039 0.6722 0.6722 0.6945 0.6945 0.0497 0.4571 0.4571 0.5135 0.5135 0.4673 0.4673 0.3774 0.1107 0.3240 0.3240 0.3175 0.1408 0.2830 0.1576 0.1671 0.1683 0.1826 0.1895 0.1977 0.2524 0.2524 0.2357 0.2357 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.65775768 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402376.33185271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77153430 PAW double counting = 61853.49108816 -60232.28829094 entropy T*S EENTRO = 0.00401239 eigenvalues EBANDS = -2674.89094260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50426656 eV energy without entropy = -415.50827896 energy(sigma->0) = -415.50560403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16150 total energy-change (2. order) :-0.2094744E-01 (-0.4676869E-02) number of electron 674.0000010 magnetization 3.2856883 augmentation part 200.6541493 magnetization 3.0334379 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.495967 electrons x Angstroem Tr[quadrupol] -14396.006987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007196 eV added-field ion interaction 39.676184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57021E+00 rms(broyden)= 0.57020E+00 rms(prec ) = 0.65404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1000 17.2417 3.5020 3.5020 2.8948 1.4671 1.4671 1.8019 0.8557 0.8557 1.0265 1.0265 0.7986 0.7986 0.6329 0.6329 0.6441 0.6441 0.0497 0.5427 0.5427 0.5428 0.4459 0.4459 0.4034 0.4034 0.1062 0.3596 0.3234 0.3234 0.3007 0.2917 0.1567 0.1567 0.1677 0.1677 0.1857 0.1986 0.1986 0.2433 0.2433 0.2373 0.2373 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.32125902 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402389.69571428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30437500 PAW double counting = 61822.10050180 -60200.91259932 entropy T*S EENTRO = 0.00152035 eigenvalues EBANDS = -2648.72698374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52521400 eV energy without entropy = -415.52673436 energy(sigma->0) = -415.52572079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16694 total energy-change (2. order) :-0.7318051E-01 (-0.8694840E-02) number of electron 674.0000010 magnetization 3.3994144 augmentation part 200.3228072 magnetization 2.7768358 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.311735 electrons x Angstroem Tr[quadrupol] -14397.341209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002843 eV added-field ion interaction 24.007966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56455E+00 rms(broyden)= 0.56286E+00 rms(prec ) = 0.57161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0742 17.1484 3.5329 3.5329 2.7712 1.4582 1.4582 1.8225 0.8516 0.8516 1.0363 1.0363 0.6497 0.6497 0.7688 0.7688 0.6536 0.6536 0.0499 0.5524 0.5524 0.5302 0.5302 0.3898 0.3898 0.0617 0.3886 0.3414 0.3103 0.3103 0.2984 0.2984 0.1689 0.1689 0.2767 0.1661 0.1661 0.1582 0.1672 0.1900 0.1988 0.2447 0.2447 0.2308 0.2361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.65739429 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402421.36510066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64999472 PAW double counting = 61789.88946757 -60168.68878584 entropy T*S EENTRO = 0.00210272 eigenvalues EBANDS = -2600.82589448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.59839451 eV energy without entropy = -415.60049723 energy(sigma->0) = -415.59909542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12156 total energy-change (2. order) : 0.3151591E-01 (-0.7081784E-03) number of electron 674.0000010 magnetization 4.2081882 augmentation part 200.3144856 magnetization 3.5623534 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.293493 electrons x Angstroem Tr[quadrupol] -14397.461748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002520 eV added-field ion interaction 21.727421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54357E+00 rms(broyden)= 0.54348E+00 rms(prec ) = 0.55196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8827 9.6562 3.3884 3.3884 2.5144 1.4348 1.0644 1.0644 0.9256 0.9256 0.4460 0.4460 0.8322 0.5921 0.5921 0.6549 0.6549 0.5229 0.5229 0.0499 0.5536 0.0254 0.4854 0.3556 0.3556 0.4228 0.3505 0.1123 0.3022 0.2918 0.2918 0.1588 0.1686 0.1686 0.1780 0.2123 0.1989 0.2489 0.2414 0.2357 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.37717156 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402426.88524575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66916546 PAW double counting = 61791.12697978 -60169.92990067 entropy T*S EENTRO = 0.00265829 eigenvalues EBANDS = -2593.01013444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56687860 eV energy without entropy = -415.56953689 energy(sigma->0) = -415.56776469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13727 total energy-change (2. order) :-0.4320992E-01 (-0.1863314E-02) number of electron 674.0000010 magnetization 3.8936140 augmentation part 200.3115889 magnetization 3.1203545 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.286700 electrons x Angstroem Tr[quadrupol] -14397.492100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002405 eV added-field ion interaction 20.369122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47673E+00 rms(broyden)= 0.47672E+00 rms(prec ) = 0.48578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8734 9.7021 3.1640 3.1640 2.5110 1.4222 0.9261 0.9261 0.7962 0.7962 0.9463 0.9463 0.8740 0.5809 0.5809 0.5460 0.5460 0.6359 0.6359 0.0500 0.4448 0.4448 0.5137 0.5137 0.4204 0.0601 0.3494 0.1290 0.3119 0.2957 0.2957 0.1598 0.1665 0.1665 0.1693 0.2757 0.1951 0.1999 0.2469 0.2326 0.2326 0.2352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.01898849 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402434.25108979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.74586072 PAW double counting = 61800.73028490 -60179.56859192 entropy T*S EENTRO = 0.00485243 eigenvalues EBANDS = -2584.37282050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61008852 eV energy without entropy = -415.61494094 energy(sigma->0) = -415.61170599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13495 total energy-change (2. order) :-0.2201598E+00 (-0.1644059E-02) number of electron 674.0000010 magnetization 1.6192316 augmentation part 200.2891877 magnetization 0.9221231 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.228186 electrons x Angstroem Tr[quadrupol] -14398.009397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001523 eV added-field ion interaction 16.892675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42412E+00 rms(broyden)= 0.42411E+00 rms(prec ) = 0.43194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9037 10.7834 2.4720 2.4720 2.4769 1.5789 1.5789 1.4765 1.0241 1.0241 0.8232 0.8232 0.9342 0.7751 0.7751 0.6627 0.6627 0.5842 0.5842 0.0500 0.5671 0.4547 0.4547 0.0461 0.4652 0.4183 0.1205 0.3465 0.3465 0.1589 0.1691 0.1691 0.1735 0.3000 0.2965 0.1984 0.2798 0.2262 0.2262 0.2461 0.2461 0.2491 0.2365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.54342263 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402450.88735984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.49496192 PAW double counting = 61803.98443950 -60182.85010631 entropy T*S EENTRO = 0.00391769 eigenvalues EBANDS = -2564.20195109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83024835 eV energy without entropy = -415.83416604 energy(sigma->0) = -415.83155424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16844 total energy-change (2. order) :-0.4204415E+00 (-0.9869467E-02) number of electron 674.0000010 magnetization 0.9670709 augmentation part 200.2673328 magnetization 0.7712288 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.030365 electrons x Angstroem Tr[quadrupol] -14399.518851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction 2.247924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30528E+00 rms(broyden)= 0.30527E+00 rms(prec ) = 0.31224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9084 11.0084 2.4790 2.2394 2.2394 1.8452 1.8452 1.3953 1.2432 1.2432 0.8124 0.8124 0.9826 0.7483 0.7483 0.6903 0.6903 0.5962 0.5962 0.6047 0.0500 0.4554 0.4554 0.0526 0.4486 0.4288 0.1200 0.3609 0.3240 0.3240 0.1590 0.1704 0.1704 0.1710 0.3040 0.3040 0.2905 0.2803 0.1977 0.2125 0.2401 0.2401 0.2471 0.2357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.90016834 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402494.02061098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92510313 PAW double counting = 61788.83403730 -60167.77746520 entropy T*S EENTRO = -0.00027907 eigenvalues EBANDS = -2506.19407053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25068984 eV energy without entropy = -416.25041078 energy(sigma->0) = -416.25059682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15058 total energy-change (2. order) :-0.1521949E+00 (-0.3108844E-02) number of electron 674.0000010 magnetization 1.3190413 augmentation part 200.2620861 magnetization 1.3099650 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.045727 electrons x Angstroem Tr[quadrupol] -14399.947009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction -3.385217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23419E+00 rms(broyden)= 0.23419E+00 rms(prec ) = 0.24491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9317 11.5430 2.5166 1.9608 1.9608 2.1459 2.1459 1.5357 1.5357 1.2607 0.8093 0.8093 0.9914 0.7933 0.7933 0.7754 0.7754 0.6206 0.6206 0.0500 0.5838 0.5838 0.4552 0.4552 0.0534 0.4421 0.4033 0.4033 0.3596 0.1211 0.3234 0.2966 0.2966 0.1590 0.1701 0.1701 0.1713 0.2792 0.1976 0.2131 0.2417 0.2417 0.2465 0.2465 0.2355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.26699319 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402508.30955769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71105021 PAW double counting = 61782.08303474 -60161.04814690 entropy T*S EENTRO = -0.00005618 eigenvalues EBANDS = -2486.18862930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40288476 eV energy without entropy = -416.40282858 energy(sigma->0) = -416.40286604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14682 total energy-change (2. order) :-0.9675037E-01 (-0.2894141E-02) number of electron 674.0000010 magnetization 0.8251149 augmentation part 200.2564828 magnetization 0.7894979 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.055815 electrons x Angstroem Tr[quadrupol] -14399.744312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction -4.132039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16339E+00 rms(broyden)= 0.16338E+00 rms(prec ) = 0.17380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8969 10.2458 2.4689 1.8354 1.8354 1.6056 1.6056 1.4475 1.4475 1.1902 0.8269 0.8269 0.8330 0.8330 0.8028 0.7226 0.6059 0.6059 0.4547 0.4547 0.0499 0.4651 0.4651 0.0464 0.3715 0.3715 0.1218 0.3382 0.1587 0.1699 0.1699 0.1729 0.3070 0.2951 0.2144 0.2792 0.2516 0.2516 0.2356 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.52014101 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402506.22727800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54804855 PAW double counting = 61778.85674152 -60157.78586550 entropy T*S EENTRO = 0.00020753 eigenvalues EBANDS = -2487.49405740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49963514 eV energy without entropy = -416.49984266 energy(sigma->0) = -416.49970431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15905 total energy-change (2. order) :-0.8757646E-01 (-0.5314157E-02) number of electron 674.0000010 magnetization 0.7821584 augmentation part 200.2396297 magnetization 0.8415107 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.162899 electrons x Angstroem Tr[quadrupol] -14400.298051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000776 eV added-field ion interaction -12.059507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13629E+00 rms(broyden)= 0.13628E+00 rms(prec ) = 0.14215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8968 10.4227 2.5187 1.8754 1.8754 1.6052 1.6052 1.3766 1.3766 1.2821 0.8231 0.8231 0.9261 0.9261 0.7854 0.7854 0.5804 0.5804 0.0499 0.4505 0.4505 0.5017 0.5017 0.4553 0.0464 0.3661 0.3661 0.1234 0.3249 0.1587 0.1696 0.1696 0.1727 0.2999 0.2158 0.2770 0.2679 0.2584 0.2564 0.2464 0.2351 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.59198724 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402524.22734527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29931379 PAW double counting = 61760.97967271 -60139.86037849 entropy T*S EENTRO = 0.00025033 eigenvalues EBANDS = -2461.45313906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58721160 eV energy without entropy = -416.58746192 energy(sigma->0) = -416.58729504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14492 total energy-change (2. order) :-0.9016297E-01 (-0.1242546E-02) number of electron 674.0000010 magnetization 1.7527150 augmentation part 200.2267762 magnetization 1.7777679 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.215919 electrons x Angstroem Tr[quadrupol] -14400.533008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001364 eV added-field ion interaction -15.984529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13380E+00 rms(broyden)= 0.13380E+00 rms(prec ) = 0.13752E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8904 10.2219 2.5612 1.6890 1.6890 1.5512 1.5512 1.6093 1.6093 1.3024 0.8681 0.8681 1.0518 1.0518 0.7644 0.7644 0.6085 0.6085 0.0501 0.5615 0.4504 0.4504 0.4824 0.4824 0.0468 0.4089 0.3596 0.3437 0.3437 0.1287 0.1586 0.1698 0.1698 0.1716 0.2995 0.2815 0.2148 0.2189 0.2548 0.2548 0.2431 0.2463 0.2357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.66637761 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402531.91356594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14184617 PAW double counting = 61755.10204007 -60133.94387205 entropy T*S EENTRO = 0.00010427 eigenvalues EBANDS = -2449.81273185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67737457 eV energy without entropy = -416.67747884 energy(sigma->0) = -416.67740933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14753 total energy-change (2. order) :-0.3663885E-01 (-0.1510443E-02) number of electron 674.0000010 magnetization 2.0057408 augmentation part 200.2064888 magnetization 1.7876537 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.257522 electrons x Angstroem Tr[quadrupol] -14400.478273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001940 eV added-field ion interaction -19.064460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13927E+00 rms(broyden)= 0.13927E+00 rms(prec ) = 0.14231E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9018 9.6532 3.1012 1.8603 1.8603 2.0610 1.7915 1.7915 1.4310 1.4310 0.8372 0.8372 0.8394 0.8394 0.8011 0.8011 0.6380 0.6380 0.6346 0.6346 0.0505 0.4499 0.4499 0.4618 0.4618 0.0466 0.3665 0.3497 0.3497 0.1273 0.1588 0.1701 0.1701 0.1717 0.3020 0.2805 0.2805 0.2097 0.2499 0.2499 0.2237 0.2462 0.2330 0.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.58587091 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402535.99888570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05968633 PAW double counting = 61756.60319442 -60135.38657090 entropy T*S EENTRO = 0.00094207 eigenvalues EBANDS = -2442.66067772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71401342 eV energy without entropy = -416.71495549 energy(sigma->0) = -416.71432745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13508 total energy-change (2. order) :-0.2701728E-01 (-0.8599810E-03) number of electron 674.0000010 magnetization 1.5272912 augmentation part 200.2027285 magnetization 1.1993637 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.256325 electrons x Angstroem Tr[quadrupol] -14400.269462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001922 eV added-field ion interaction -18.211089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14494E+00 rms(broyden)= 0.14494E+00 rms(prec ) = 0.14799E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9049 9.7845 3.2594 1.7911 1.7911 2.1778 1.9531 1.9531 1.3730 1.3730 0.8716 0.8716 0.9196 0.9196 0.7821 0.7821 0.6655 0.6655 0.6175 0.6175 0.0503 0.4442 0.4442 0.4798 0.4798 0.0446 0.3637 0.3571 0.3571 0.1284 0.3392 0.1584 0.1701 0.1701 0.1717 0.1930 0.2926 0.2833 0.2833 0.2150 0.2505 0.2505 0.2451 0.2365 0.2365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.43925936 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402530.53518802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02735257 PAW double counting = 61760.38041765 -60139.11523867 entropy T*S EENTRO = 0.00177637 eigenvalues EBANDS = -2449.02183711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74103070 eV energy without entropy = -416.74280707 energy(sigma->0) = -416.74162283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13109 total energy-change (2. order) :-0.4139234E-01 (-0.7347945E-03) number of electron 674.0000010 magnetization 0.1275507 augmentation part 200.1996896 magnetization -0.1421008 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.303184 electrons x Angstroem Tr[quadrupol] -14400.512392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002689 eV added-field ion interaction -20.635669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14513E+00 rms(broyden)= 0.14513E+00 rms(prec ) = 0.14762E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8088 5.2646 2.1390 2.1390 2.2936 2.2936 1.7739 1.7739 1.3335 1.3335 0.6811 0.6811 0.8619 0.8619 0.7122 0.7122 0.6111 0.6111 0.6025 0.0487 0.4138 0.4138 0.0435 0.0896 0.4519 0.4019 0.3495 0.3495 0.3505 0.1590 0.1709 0.1709 0.1833 0.2929 0.2929 0.2199 0.2782 0.2504 0.2504 0.2546 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.01391285 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402536.50974289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94859975 PAW double counting = 61756.77513154 -60135.49318784 entropy T*S EENTRO = 0.00146726 eigenvalues EBANDS = -2440.60103086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78242304 eV energy without entropy = -416.78389030 energy(sigma->0) = -416.78291213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15079 total energy-change (2. order) :-0.2644835E-02 (-0.2226801E-02) number of electron 674.0000010 magnetization -0.1076530 augmentation part 200.1885424 magnetization -0.1426950 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.408720 electrons x Angstroem Tr[quadrupol] -14401.356015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004887 eV added-field ion interaction -24.160411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17026E+00 rms(broyden)= 0.17026E+00 rms(prec ) = 0.17190E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8149 5.4228 2.1289 2.1289 2.4064 2.4064 1.8032 1.8032 1.3285 1.3285 0.6853 0.6853 0.9233 0.9233 0.7321 0.7321 0.6229 0.6229 0.0480 0.5993 0.0419 0.3936 0.3936 0.4619 0.4619 0.4598 0.0903 0.3634 0.3634 0.3473 0.1589 0.1709 0.1709 0.1766 0.2772 0.2726 0.2726 0.2546 0.2424 0.2424 0.2291 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.48697298 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402554.64346791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88865110 PAW double counting = 61753.75882026 -60132.50759735 entropy T*S EENTRO = 0.00035024 eigenvalues EBANDS = -2418.85122435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78506787 eV energy without entropy = -416.78541812 energy(sigma->0) = -416.78518462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13338 total energy-change (2. order) :-0.7228527E-01 (-0.7206748E-03) number of electron 674.0000010 magnetization -0.0858619 augmentation part 200.1504712 magnetization -0.0208124 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.467928 electrons x Angstroem Tr[quadrupol] -14401.736406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006406 eV added-field ion interaction -26.264203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16874E+00 rms(broyden)= 0.16872E+00 rms(prec ) = 0.17299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7971 5.2565 2.2355 2.2355 2.4176 2.4176 1.8626 1.8626 1.2421 1.2421 0.6674 0.6674 0.9200 0.9200 0.7162 0.7162 0.6310 0.6310 0.0450 0.0450 0.6040 0.3895 0.3895 0.4644 0.4644 0.4596 0.0875 0.0977 0.3627 0.3627 0.3517 0.1585 0.1711 0.1711 0.1767 0.2413 0.2413 0.2775 0.2725 0.2725 0.2575 0.2378 0.2352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.38166189 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402565.08637887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78659942 PAW double counting = 61756.13244632 -60134.88782521 entropy T*S EENTRO = 0.00349006 eigenvalues EBANDS = -2406.26977392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85735314 eV energy without entropy = -416.86084320 energy(sigma->0) = -416.85851649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10500 total energy-change (2. order) : 0.5325007E-02 (-0.1540217E-04) number of electron 674.0000010 magnetization 0.1393024 augmentation part 200.1618799 magnetization 0.1769420 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.466630 electrons x Angstroem Tr[quadrupol] -14401.724501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006370 eV added-field ion interaction -26.191330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16837E+00 rms(broyden)= 0.16837E+00 rms(prec ) = 0.17158E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8125 5.7419 2.8999 2.2033 2.2033 2.3043 1.8239 1.8239 1.2138 1.2138 0.6641 0.6641 0.9834 0.9834 0.8163 0.8163 0.6465 0.6465 0.0519 0.0519 0.5586 0.5092 0.5092 0.3962 0.3962 0.0591 0.4394 0.4394 0.0859 0.3707 0.3707 0.3389 0.1589 0.1710 0.1710 0.1767 0.2248 0.2692 0.2692 0.2725 0.2702 0.2470 0.2470 0.2360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.45457109 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402564.80590847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79180430 PAW double counting = 61756.23702407 -60134.99192726 entropy T*S EENTRO = 0.00418155 eigenvalues EBANDS = -2406.62420059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85202813 eV energy without entropy = -416.85620969 energy(sigma->0) = -416.85342198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15061 total energy-change (2. order) :-0.2830130E+00 (-0.7340633E-03) number of electron 674.0000010 magnetization -0.0167454 augmentation part 199.3858825 magnetization -0.0557507 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.519430 electrons x Angstroem Tr[quadrupol] -14401.933403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007893 eV added-field ion interaction -29.154946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78880E+00 rms(broyden)= 0.78671E+00 rms(prec ) = 0.94350E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7870 5.9096 2.8859 1.9234 1.9234 2.1898 1.8518 1.8518 1.2183 1.2183 1.0013 1.0013 0.6487 0.6487 0.8459 0.8459 0.6602 0.6602 0.5779 0.5214 0.5214 0.3993 0.3993 0.0561 0.0349 0.0100 0.0361 0.4485 0.4485 0.3685 0.3453 0.3453 0.1663 0.1663 0.1594 0.1632 0.1817 0.1817 0.2843 0.2843 0.2625 0.2499 0.2499 0.2358 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.48943194 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402574.66716306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68509390 PAW double counting = 61761.37148680 -60140.11116533 entropy T*S EENTRO = 0.03214612 eigenvalues EBANDS = -2394.01729870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13504116 eV energy without entropy = -417.16718728 energy(sigma->0) = -417.14575653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12881 total energy-change (2. order) : 0.1605708E+00 (-0.5249413E-03) number of electron 674.0000010 magnetization 0.0593848 augmentation part 199.4598102 magnetization -0.0764533 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.520867 electrons x Angstroem Tr[quadrupol] -14400.878609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007937 eV added-field ion interaction -47.884339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72168E+00 rms(broyden)= 0.72165E+00 rms(prec ) = 0.86740E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7318 4.7243 2.4804 2.4804 1.4249 1.4249 1.7202 1.7202 0.6527 0.6527 0.8381 0.8381 0.8872 0.8872 0.8186 0.6957 0.6385 0.6385 0.0531 0.0531 0.5200 0.0151 0.4004 0.4004 0.4197 0.4197 0.1038 0.1038 0.3658 0.1726 0.1783 0.1840 0.2012 0.3179 0.2367 0.2465 0.2465 0.2696 0.2696 0.2788 0.2910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.75999511 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402570.25808755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74071690 PAW double counting = 61763.27795557 -60142.02132217 entropy T*S EENTRO = 0.02380699 eigenvalues EBANDS = -2379.57996235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97447034 eV energy without entropy = -416.99827732 energy(sigma->0) = -416.98240600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10983 total energy-change (2. order) : 0.5260199E-01 (-0.6267896E-04) number of electron 674.0000010 magnetization -0.2310986 augmentation part 199.6323026 magnetization -0.7016196 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.516184 electrons x Angstroem Tr[quadrupol] -14400.353671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007795 eV added-field ion interaction -56.694436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59244E+00 rms(broyden)= 0.59222E+00 rms(prec ) = 0.70021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7303 4.8731 2.6556 2.6556 1.5570 1.5570 1.4958 1.4958 0.6835 0.6835 0.9180 0.9180 0.8591 0.8591 0.7952 0.6976 0.6246 0.6246 0.0500 0.0500 0.0458 0.0458 0.4195 0.4195 0.4568 0.4568 0.4081 0.0995 0.3601 0.3408 0.1720 0.1785 0.1785 0.2092 0.2563 0.2563 0.2372 0.2536 0.2536 0.2695 0.2812 0.2911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.95003994 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402567.43619779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74791409 PAW double counting = 61765.49379036 -60144.23596981 entropy T*S EENTRO = 0.00963725 eigenvalues EBANDS = -2373.53350955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92186835 eV energy without entropy = -416.93150560 energy(sigma->0) = -416.92508076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11911 total energy-change (2. order) : 0.1637955E-01 (-0.1467759E-03) number of electron 674.0000010 magnetization -0.5377659 augmentation part 199.9506072 magnetization -0.9911804 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 -0.504522 electrons x Angstroem Tr[quadrupol] -14399.925694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007447 eV added-field ion interaction -59.929438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36254E+00 rms(broyden)= 0.36163E+00 rms(prec ) = 0.40330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7429 5.0725 2.8964 2.8964 1.7705 1.7705 1.4061 1.4061 0.7232 0.7232 0.8923 0.8923 0.8481 0.8481 0.7808 0.6898 0.5192 0.5192 0.5501 0.5501 0.0510 0.0413 0.0579 0.0579 0.4489 0.4489 0.4185 0.1008 0.3585 0.3391 0.3391 0.1746 0.1756 0.1756 0.1873 0.2104 0.3036 0.2359 0.2516 0.2516 0.2699 0.2699 0.2804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.71538670 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402562.77581756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71910883 PAW double counting = 61763.85932910 -60142.60144109 entropy T*S EENTRO = -0.00006937 eigenvalues EBANDS = -2374.90441256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90548879 eV energy without entropy = -416.90541942 energy(sigma->0) = -416.90546567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11849 total energy-change (2. order) :-0.8538325E-01 (-0.1385112E-03) number of electron 674.0000010 magnetization -0.2811760 augmentation part 199.9361126 magnetization -0.7060024 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 -0.513448 electrons x Angstroem Tr[quadrupol] -14399.801898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007712 eV added-field ion interaction -62.521616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38247E+00 rms(broyden)= 0.38245E+00 rms(prec ) = 0.42857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7373 5.1015 2.6616 2.6616 1.7595 1.7595 1.4279 1.4279 0.9668 0.9668 0.8854 0.8854 0.5498 0.5498 0.7831 0.7831 0.7657 0.6895 0.5616 0.5616 0.0571 0.0430 0.0253 0.4641 0.4641 0.4339 0.4339 0.4272 0.0782 0.1067 0.3568 0.3332 0.1696 0.1719 0.1844 0.1844 0.1901 0.2914 0.2805 0.2357 0.2594 0.2526 0.2422 0.2683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.12294258 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402562.04708365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64250974 PAW double counting = 61762.61969301 -60141.35733319 entropy T*S EENTRO = 0.00022977 eigenvalues EBANDS = -2373.05425747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99087205 eV energy without entropy = -416.99110182 energy(sigma->0) = -416.99094864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10768 total energy-change (2. order) :-0.3960009E-02 (-0.4915856E-04) number of electron 674.0000010 magnetization -0.4678748 augmentation part 200.0534652 magnetization -0.7672331 DIPCOR: dipole corrections for dipol direction 3 min pos 285, dipolmoment 0.000000 0.000000 -0.502321 electrons x Angstroem Tr[quadrupol] -14399.620735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007382 eV added-field ion interaction -62.665416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27458E+00 rms(broyden)= 0.27437E+00 rms(prec ) = 0.30161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7593 5.8490 2.8222 2.8222 1.6393 1.6393 1.4401 1.4401 1.0827 1.0827 0.5712 0.5712 0.9375 0.9375 0.7222 0.7222 0.6619 0.6619 0.6570 0.5947 0.5947 0.6027 0.0540 0.0470 0.0290 0.4615 0.4116 0.4116 0.0848 0.1213 0.3563 0.3101 0.3101 0.1731 0.1731 0.1720 0.1863 0.2029 0.2903 0.2903 0.2829 0.2591 0.2375 0.2420 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.97947295 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402558.95573417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63154525 PAW double counting = 61764.06551420 -60142.79534745 entropy T*S EENTRO = -0.00034144 eigenvalues EBANDS = -2376.00236854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99483205 eV energy without entropy = -416.99449061 energy(sigma->0) = -416.99471824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12839 total energy-change (2. order) :-0.1831035E+00 (-0.2438554E-03) number of electron 674.0000010 magnetization 0.0056546 augmentation part 199.5872055 magnetization -0.4311462 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 -0.536108 electrons x Angstroem Tr[quadrupol] -14399.805529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008408 eV added-field ion interaction -65.280874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63706E+00 rms(broyden)= 0.63622E+00 rms(prec ) = 0.75550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7871 5.3782 5.3782 1.4893 1.4893 1.3308 1.3308 1.3894 1.2005 1.2005 0.6526 0.6526 0.7218 0.7218 0.7134 0.6853 0.6853 0.5754 0.5754 0.5532 0.0582 0.0423 0.0162 0.4737 0.0885 0.0961 0.3634 0.3634 0.3730 0.2775 0.2775 0.1696 0.1805 0.1851 0.1953 0.2376 0.2456 0.2905 0.2685 0.2816 0.2768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.36298832 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402565.73220768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52473448 PAW double counting = 61765.66578604 -60144.39376099 entropy T*S EENTRO = 0.01411497 eigenvalues EBANDS = -2366.70201783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17793553 eV energy without entropy = -417.19205049 energy(sigma->0) = -417.18264052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13201 total energy-change (2. order) : 0.4114263E-02 (-0.3872359E-03) number of electron 674.0000010 magnetization -0.0258767 augmentation part 199.6650840 magnetization -0.7060440 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 -0.526531 electrons x Angstroem Tr[quadrupol] -14399.703244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008110 eV added-field ion interaction -64.114752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59063E+00 rms(broyden)= 0.59059E+00 rms(prec ) = 0.68830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7982 5.6271 5.6271 1.9748 1.3929 1.3929 1.3224 1.3224 1.1991 1.1991 0.7192 0.7192 0.7711 0.7711 0.7070 0.6748 0.6748 0.0521 0.0521 0.4851 0.4851 0.0267 0.5420 0.5420 0.0860 0.1165 0.1393 0.3143 0.3143 0.3751 0.3389 0.3389 0.1789 0.1850 0.1953 0.2368 0.2417 0.2732 0.2732 0.2776 0.2776 0.2846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.52940833 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402565.32081923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52664637 PAW double counting = 61770.04844059 -60148.77994898 entropy T*S EENTRO = 0.01167673 eigenvalues EBANDS = -2368.27165224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17382126 eV energy without entropy = -417.18549799 energy(sigma->0) = -417.17771351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12500 total energy-change (2. order) : 0.9360896E-02 (-0.2711844E-03) number of electron 674.0000010 magnetization -0.0959909 augmentation part 199.8442968 magnetization -0.9206581 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 -0.515583 electrons x Angstroem Tr[quadrupol] -14399.622523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007777 eV added-field ion interaction -61.243333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50287E+00 rms(broyden)= 0.50267E+00 rms(prec ) = 0.55828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8178 6.4474 5.0530 2.3085 1.5359 1.5359 1.4089 1.1241 1.1241 1.1799 1.1799 0.7353 0.7353 0.7688 0.7688 0.7045 0.6164 0.6164 0.6296 0.4567 0.4567 0.0613 0.0268 0.0220 0.0827 0.4056 0.4056 0.3808 0.1304 0.3475 0.1495 0.2748 0.2748 0.1787 0.1845 0.2050 0.2050 0.2378 0.2608 0.2811 0.2811 0.2867 0.2797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.40116097 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402560.90125814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47722062 PAW double counting = 61773.12294052 -60151.84854250 entropy T*S EENTRO = 0.00819953 eigenvalues EBANDS = -2375.50660852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16446037 eV energy without entropy = -417.17265990 energy(sigma->0) = -417.16719354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11250 total energy-change (2. order) :-0.4281371E-01 (-0.9522551E-04) number of electron 674.0000010 magnetization -0.0988082 augmentation part 199.7966470 magnetization -0.9214684 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.525626 electrons x Angstroem Tr[quadrupol] -14399.719114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008083 eV added-field ion interaction -60.867968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53737E+00 rms(broyden)= 0.53737E+00 rms(prec ) = 0.60385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8252 6.7440 5.0241 2.1454 1.6889 1.6889 1.1542 1.1542 1.3824 1.2939 1.2939 0.7205 0.7205 0.7339 0.7339 0.7479 0.6813 0.5909 0.5909 0.4781 0.4781 0.0623 0.0260 0.4719 0.4719 0.0231 0.0735 0.3732 0.3732 0.1082 0.3504 0.2800 0.2800 0.1618 0.1792 0.1834 0.2029 0.2029 0.2925 0.2814 0.2814 0.2721 0.2451 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.77622052 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402562.54353816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44977637 PAW double counting = 61775.36570495 -60154.10413615 entropy T*S EENTRO = 0.00948212 eigenvalues EBANDS = -2374.24321090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20727407 eV energy without entropy = -417.21675620 energy(sigma->0) = -417.21043478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9004 total energy-change (2. order) :-0.3844349E-02 (-0.1643866E-04) number of electron 674.0000010 magnetization -0.0746853 augmentation part 199.8039927 magnetization -0.8679565 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.525482 electrons x Angstroem Tr[quadrupol] -14399.801036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008078 eV added-field ion interaction -59.283517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52578E+00 rms(broyden)= 0.52578E+00 rms(prec ) = 0.59141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8310 6.8288 5.1740 1.8628 1.8628 1.7336 1.7336 1.4642 1.2209 1.2209 0.6621 0.6621 0.9260 0.9260 0.7342 0.7342 0.5569 0.5569 0.6789 0.6134 0.6134 0.0590 0.0400 0.5522 0.5303 0.0145 0.0809 0.0809 0.3645 0.3645 0.3510 0.2760 0.2760 0.1732 0.1732 0.1808 0.1884 0.2084 0.3060 0.2847 0.2673 0.2673 0.2712 0.2361 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.36067535 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402562.60397100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44206746 PAW double counting = 61775.93235488 -60154.67298408 entropy T*S EENTRO = 0.00840032 eigenvalues EBANDS = -2375.76008853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21111842 eV energy without entropy = -417.21951874 energy(sigma->0) = -417.21391853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9429 total energy-change (2. order) : 0.3750083E-02 (-0.3883289E-04) number of electron 674.0000010 magnetization -0.0963489 augmentation part 199.8599943 magnetization -0.7910180 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.524546 electrons x Angstroem Tr[quadrupol] -14399.763816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008049 eV added-field ion interaction -59.177820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46636E+00 rms(broyden)= 0.46633E+00 rms(prec ) = 0.52318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7681 6.3003 3.8236 1.6955 1.6955 1.4277 1.2327 1.2327 1.0312 0.8020 0.8020 0.8730 0.8415 0.5234 0.5234 0.6748 0.6748 0.0723 0.0723 0.6199 0.5311 0.5311 0.5643 0.0087 0.4399 0.0857 0.1357 0.3423 0.3423 0.1562 0.1797 0.2495 0.2495 0.2010 0.2253 0.2253 0.2949 0.2762 0.2762 0.2586 0.2302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.46640186 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402562.10539396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43491968 PAW double counting = 61777.31488969 -60156.06005109 entropy T*S EENTRO = 0.00436356 eigenvalues EBANDS = -2376.34492523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20736834 eV energy without entropy = -417.21173190 energy(sigma->0) = -417.20882286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13403 total energy-change (2. order) :-0.7417537E-01 (-0.1833543E-03) number of electron 674.0000010 magnetization -0.0523091 augmentation part 199.4726213 magnetization -0.1611520 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.546033 electrons x Angstroem Tr[quadrupol] -14399.978129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008722 eV added-field ion interaction -59.972825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69851E+00 rms(broyden)= 0.69773E+00 rms(prec ) = 0.84576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7675 6.3013 3.9864 1.7604 1.7604 1.4272 1.1497 1.1497 1.0537 1.0537 0.7688 0.7688 0.8680 0.7419 0.7419 0.0881 0.0564 0.6394 0.5401 0.5401 0.0069 0.3051 0.3051 0.5068 0.5068 0.4623 0.4623 0.0952 0.1274 0.3488 0.3488 0.1670 0.1789 0.1994 0.2212 0.2212 0.3010 0.2337 0.2792 0.2682 0.2682 0.2596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.67072304 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402567.95648498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43145365 PAW double counting = 61777.60008640 -60156.34523233 entropy T*S EENTRO = 0.02183499 eigenvalues EBANDS = -2369.78635164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28154371 eV energy without entropy = -417.30337869 energy(sigma->0) = -417.28882204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11427 total energy-change (2. order) : 0.3829683E-01 (-0.1603735E-03) number of electron 674.0000010 magnetization -0.0541367 augmentation part 199.5194709 magnetization -0.2622630 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.540387 electrons x Angstroem Tr[quadrupol] -14400.003768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008543 eV added-field ion interaction -59.352679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66136E+00 rms(broyden)= 0.66135E+00 rms(prec ) = 0.79786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7721 6.3224 4.1896 1.7968 1.7968 1.4236 1.1385 1.1385 1.2114 1.2114 0.8565 0.8565 0.9003 0.7243 0.7243 0.1786 0.5368 0.5368 0.0850 0.0642 0.5827 0.5334 0.5334 0.5345 0.2874 0.2874 0.0340 0.4229 0.1096 0.1096 0.3490 0.3490 0.1586 0.1812 0.1910 0.3011 0.2242 0.2242 0.2429 0.2792 0.2698 0.2698 0.2593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.29104942 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402567.19696386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44519139 PAW double counting = 61778.24155079 -60156.98518183 entropy T*S EENTRO = 0.01715765 eigenvalues EBANDS = -2371.13847760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24324688 eV energy without entropy = -417.26040452 energy(sigma->0) = -417.24896609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6685 total energy-change (2. order) : 0.4970159E-02 (-0.2165455E-05) number of electron 674.0000010 magnetization -0.0493125 augmentation part 199.5251358 magnetization -0.2752739 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.539697 electrons x Angstroem Tr[quadrupol] -14400.004491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008521 eV added-field ion interaction -59.276931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65773E+00 rms(broyden)= 0.65773E+00 rms(prec ) = 0.79282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7815 6.3201 4.6525 1.7136 1.7136 1.5158 1.4262 1.1745 1.1745 0.9383 0.9383 1.0089 1.0089 0.3844 0.7081 0.7081 0.0920 0.5281 0.5281 0.5423 0.5423 0.5472 0.5472 0.0410 0.3376 0.3376 0.0212 0.4323 0.0876 0.0876 0.3482 0.3482 0.1649 0.1786 0.1903 0.3044 0.2224 0.2224 0.2322 0.2793 0.2513 0.2714 0.2714 0.2591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.36681897 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402567.10868206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44740937 PAW double counting = 61778.57730727 -60157.32239243 entropy T*S EENTRO = 0.01664809 eigenvalues EBANDS = -2371.29781308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23827672 eV energy without entropy = -417.25492480 energy(sigma->0) = -417.24382608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6111 total energy-change (2. order) :-0.8435329E-04 (-0.3767625E-06) number of electron 674.0000010 magnetization -0.0528794 augmentation part 199.5267730 magnetization -0.2867641 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.539471 electrons x Angstroem Tr[quadrupol] -14400.002117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008514 eV added-field ion interaction -59.252073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65679E+00 rms(broyden)= 0.65679E+00 rms(prec ) = 0.79146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7795 6.2861 4.6766 1.6596 1.6596 1.6574 1.4184 1.0807 1.0807 1.0780 1.0780 0.4647 1.0134 1.0134 0.7154 0.7154 0.5955 0.5955 0.0946 0.3734 0.3734 0.0229 0.0825 0.0825 0.5498 0.5498 0.5027 0.5027 0.4893 0.0921 0.3565 0.3565 0.3146 0.1706 0.1706 0.1843 0.1967 0.2243 0.2243 0.2962 0.2431 0.2614 0.2614 0.2593 0.2724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.39168368 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402567.07202068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44718073 PAW double counting = 61778.74136190 -60157.48667883 entropy T*S EENTRO = 0.01654290 eigenvalues EBANDS = -2371.35885794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23836107 eV energy without entropy = -417.25490397 energy(sigma->0) = -417.24387537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4850 total energy-change (2. order) : 0.2654838E-02 (-0.3063953E-06) number of electron 674.0000010 magnetization 0.9094251 augmentation part 199.5366493 magnetization 0.6648763 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.538979 electrons x Angstroem Tr[quadrupol] -14399.997721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008498 eV added-field ion interaction -59.198059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64891E+00 rms(broyden)= 0.64891E+00 rms(prec ) = 0.78145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7253 5.0894 3.6024 1.5702 1.5185 1.3017 1.1704 1.1704 0.9693 0.9693 0.9026 0.9026 0.1277 0.6379 0.6379 0.6602 0.6602 0.4587 0.4587 0.3151 0.3151 0.0099 0.5403 0.4892 0.4892 0.3874 0.3773 0.1263 0.1346 0.3361 0.3287 0.1805 0.1805 0.1895 0.2840 0.2351 0.2490 0.2490 0.2480 0.2725 0.2650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.44571295 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402566.94210195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44706433 PAW double counting = 61778.99004558 -60157.73593243 entropy T*S EENTRO = 0.01560107 eigenvalues EBANDS = -2371.53852294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23570623 eV energy without entropy = -417.25130730 energy(sigma->0) = -417.24090659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17919 total energy-change (2. order) : 0.2029826E+00 (-0.3332186E-01) number of electron 674.0000010 magnetization 1.0095728 augmentation part 199.3555960 magnetization 1.0212875 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 -0.537639 electrons x Angstroem Tr[quadrupol] -14400.637279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008456 eV added-field ion interaction -63.863180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86773E+00 rms(broyden)= 0.86762E+00 rms(prec ) = 0.10189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7168 5.1270 3.5711 1.5402 1.5402 1.2923 1.1810 1.1810 0.9809 0.9809 0.8581 0.8581 0.7921 0.1319 0.6528 0.6528 0.6440 0.3385 0.3385 0.4614 0.4614 0.0072 0.5278 0.4896 0.4896 0.1112 0.3829 0.3655 0.3304 0.3304 0.1544 0.1759 0.2043 0.2043 0.1895 0.2918 0.2918 0.2723 0.2478 0.2478 0.2355 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.78063473 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402582.21926893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10215015 PAW double counting = 61720.59659377 -60099.25077334 entropy T*S EENTRO = 0.03216240 eigenvalues EBANDS = -2352.15664953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03272359 eV energy without entropy = -417.06488599 energy(sigma->0) = -417.04344439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17249 total energy-change (2. order) :-0.1550691E+00 (-0.7253152E-03) number of electron 674.0000010 magnetization 0.7298060 augmentation part 199.3535693 magnetization 0.7164417 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 -0.560264 electrons x Angstroem Tr[quadrupol] -14400.479083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009183 eV added-field ion interaction -68.222278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84947E+00 rms(broyden)= 0.84947E+00 rms(prec ) = 0.10010E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7170 5.2107 3.5904 1.5950 1.5950 0.9770 0.9770 1.2823 1.1620 1.1620 0.4944 0.4944 0.8603 0.7334 0.7334 0.1304 0.7289 0.7289 0.6626 0.5300 0.5300 0.0070 0.5350 0.4613 0.4613 0.3909 0.1262 0.2144 0.2144 0.3418 0.3418 0.3357 0.1453 0.1814 0.1814 0.1760 0.2879 0.2879 0.2285 0.2381 0.2694 0.2555 0.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.42080949 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402584.89481516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00495735 PAW double counting = 61728.84654842 -60107.48691017 entropy T*S EENTRO = 0.03049584 eigenvalues EBANDS = -2345.19130561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18779268 eV energy without entropy = -417.21828852 energy(sigma->0) = -417.19795796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16186 total energy-change (2. order) :-0.2588719E+00 (-0.9035893E-03) number of electron 674.0000010 magnetization 0.4790856 augmentation part 199.3466706 magnetization 0.4720659 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 -0.607463 electrons x Angstroem Tr[quadrupol] -14400.569952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010795 eV added-field ion interaction -73.969633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84659E+00 rms(broyden)= 0.84659E+00 rms(prec ) = 0.10041E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7383 5.3499 3.6134 1.8325 1.5450 1.2944 1.1882 1.1882 0.9689 0.9689 0.9985 0.9985 0.1326 0.8639 0.8095 0.8095 0.5204 0.5204 0.5999 0.5999 0.0069 0.6002 0.2813 0.2813 0.5056 0.5056 0.1048 0.4174 0.4174 0.3898 0.1553 0.1805 0.1805 0.1956 0.1956 0.3389 0.3389 0.2373 0.2393 0.2957 0.2637 0.2637 0.2751 0.2751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1279.67184217 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402589.94231252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92168593 PAW double counting = 61720.40563409 -60099.03023893 entropy T*S EENTRO = 0.03072614 eigenvalues EBANDS = -2334.58642865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44666460 eV energy without entropy = -417.47739074 energy(sigma->0) = -417.45690665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16266 total energy-change (2. order) :-0.2255565E+00 (-0.9436418E-03) number of electron 674.0000010 magnetization 0.3972737 augmentation part 199.3442974 magnetization 0.3888441 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 -0.642854 electrons x Angstroem Tr[quadrupol] -14400.721811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012090 eV added-field ion interaction -78.279101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82940E+00 rms(broyden)= 0.82940E+00 rms(prec ) = 0.98699E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7493 5.6300 3.7090 1.9477 1.5521 1.2839 1.2120 1.2120 1.0627 1.0627 0.9824 0.9824 0.8688 0.8688 0.5233 0.5233 0.7966 0.1225 0.6260 0.6260 0.0075 0.5921 0.4734 0.4734 0.1012 0.4943 0.4387 0.4387 0.2772 0.2772 0.1540 0.1791 0.1791 0.1933 0.1933 0.3405 0.3405 0.3226 0.3226 0.2380 0.2469 0.2469 0.2688 0.2887 0.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.36107965 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402595.01382400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77393838 PAW double counting = 61711.18792321 -60089.80662843 entropy T*S EENTRO = 0.03071222 eigenvalues EBANDS = -2325.28784926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67222106 eV energy without entropy = -417.70293329 energy(sigma->0) = -417.68245847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15707 total energy-change (2. order) :-0.1866478E+00 (-0.4637811E-03) number of electron 674.0000010 magnetization 0.3823751 augmentation part 199.3427043 magnetization 0.3684921 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 -0.667669 electrons x Angstroem Tr[quadrupol] -14400.991214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013041 eV added-field ion interaction -79.308702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82327E+00 rms(broyden)= 0.82327E+00 rms(prec ) = 0.98012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7313 4.6043 4.0401 1.6976 1.3683 1.2132 0.9234 0.9234 1.1107 0.8311 0.8311 0.8886 0.8886 0.8270 0.7289 0.6745 0.6745 0.0554 0.6402 0.5645 0.5645 0.0095 0.4275 0.4275 0.4233 0.0978 0.3771 0.3055 0.3055 0.3231 0.2741 0.2741 0.1707 0.1707 0.1852 0.1977 0.2087 0.2365 0.2707 0.2664 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1274.33052762 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402600.50438275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67600759 PAW double counting = 61705.80086062 -60084.42560245 entropy T*S EENTRO = 0.03066488 eigenvalues EBANDS = -2318.84937156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85886888 eV energy without entropy = -417.88953376 energy(sigma->0) = -417.86909051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16443 total energy-change (2. order) : 0.1952692E+00 (-0.7132510E-03) number of electron 674.0000010 magnetization 0.4800545 augmentation part 199.3530299 magnetization 0.4603957 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.644098 electrons x Angstroem Tr[quadrupol] -14401.151620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012137 eV added-field ion interaction -74.587153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81329E+00 rms(broyden)= 0.81329E+00 rms(prec ) = 0.96653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7454 5.4317 3.8369 1.6811 0.9498 0.9498 1.2400 1.2254 1.2254 0.8476 0.8476 0.9504 0.9504 0.8288 0.0536 0.6888 0.6888 0.7029 0.6351 0.5980 0.5980 0.0088 0.4535 0.4535 0.4483 0.1030 0.2955 0.2955 0.3969 0.3696 0.3198 0.1740 0.1740 0.1852 0.1965 0.1965 0.2271 0.2801 0.2715 0.2715 0.2622 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1279.05298118 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402597.70333321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70211719 PAW double counting = 61701.28583022 -60079.94069884 entropy T*S EENTRO = 0.02983414 eigenvalues EBANDS = -2326.17275752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66359969 eV energy without entropy = -417.69343383 energy(sigma->0) = -417.67354440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15616 total energy-change (2. order) : 0.6008557E-02 (-0.3030838E-03) number of electron 674.0000010 magnetization 0.4660605 augmentation part 199.3579578 magnetization 0.4312626 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.640155 electrons x Angstroem Tr[quadrupol] -14401.144911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011989 eV added-field ion interaction -72.220549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80521E+00 rms(broyden)= 0.80521E+00 rms(prec ) = 0.95866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7577 5.8851 3.8712 1.7574 1.3746 1.3746 1.2156 0.9822 0.9822 1.0021 1.0021 0.8279 0.8279 0.7517 0.7517 0.7334 0.7334 0.0569 0.0095 0.4153 0.4153 0.5946 0.5946 0.1059 0.4758 0.4758 0.3559 0.3559 0.4290 0.3679 0.1729 0.1801 0.1801 0.1952 0.1952 0.3123 0.3123 0.2275 0.2451 0.2695 0.2695 0.2699 0.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1281.41973329 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402595.09236915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64174474 PAW double counting = 61703.97870746 -60082.64233633 entropy T*S EENTRO = 0.02955680 eigenvalues EBANDS = -2331.07505511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65759113 eV energy without entropy = -417.68714793 energy(sigma->0) = -417.66744339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15679 total energy-change (2. order) : 0.1929226E+00 (-0.5139980E-03) number of electron 674.0000010 magnetization 0.4272483 augmentation part 199.4234637 magnetization 0.2474672 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.612142 electrons x Angstroem Tr[quadrupol] -14400.974253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010962 eV added-field ion interaction -67.233858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73185E+00 rms(broyden)= 0.73182E+00 rms(prec ) = 0.87448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7701 6.1825 3.8743 2.0236 1.3962 1.3962 1.0159 1.0159 1.2186 0.9897 0.9897 0.8443 0.8443 0.7913 0.7913 0.7318 0.7318 0.4910 0.4910 0.0570 0.5921 0.5921 0.0085 0.5174 0.4656 0.4656 0.1041 0.3604 0.3604 0.3569 0.3569 0.1696 0.1757 0.1809 0.1972 0.1972 0.3074 0.3074 0.2155 0.2798 0.2659 0.2659 0.2388 0.2579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.40745084 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402587.46060621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61880654 PAW double counting = 61705.45118132 -60084.13308449 entropy T*S EENTRO = 0.02375738 eigenvalues EBANDS = -2343.45460105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46466851 eV energy without entropy = -417.48842589 energy(sigma->0) = -417.47258763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15353 total energy-change (2. order) : 0.1336294E+00 (-0.4112100E-03) number of electron 674.0000010 magnetization 0.4239677 augmentation part 199.7601383 magnetization -0.5202065 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.576379 electrons x Angstroem Tr[quadrupol] -14400.745181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009719 eV added-field ion interaction -59.866413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48187E+00 rms(broyden)= 0.48050E+00 rms(prec ) = 0.54846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7666 6.1868 4.0109 2.0672 1.3718 1.3718 1.2232 0.6551 0.6551 0.9335 0.9335 0.9833 0.9833 0.7893 0.7893 0.8281 0.7936 0.7936 0.7091 0.7091 0.6398 0.0384 0.5697 0.0046 0.4749 0.4211 0.3645 0.3645 0.1165 0.1165 0.3767 0.3200 0.3200 0.1770 0.1770 0.1827 0.2021 0.2139 0.3024 0.2452 0.2452 0.2426 0.2627 0.2850 0.2791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.77613950 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402579.09774873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61355919 PAW double counting = 61707.56551526 -60086.26013420 entropy T*S EENTRO = 0.01178648 eigenvalues EBANDS = -2359.02258373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33103906 eV energy without entropy = -417.34282555 energy(sigma->0) = -417.33496789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13127 total energy-change (2. order) : 0.1929153E-01 (-0.2384338E-03) number of electron 674.0000010 magnetization 0.3787668 augmentation part 199.7625451 magnetization -0.5561676 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.559568 electrons x Angstroem Tr[quadrupol] -14400.698889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009160 eV added-field ion interaction -56.450849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47682E+00 rms(broyden)= 0.47676E+00 rms(prec ) = 0.54499E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7523 4.2849 3.4675 2.5271 1.5077 1.3095 1.3095 0.9510 0.9510 1.0528 0.9916 0.7268 0.7268 0.8377 0.8377 0.7633 0.7633 0.6640 0.0288 0.0051 0.5479 0.4197 0.4197 0.0905 0.4634 0.4356 0.3877 0.3877 0.3791 0.3057 0.3057 0.1746 0.1836 0.1836 0.2121 0.2121 0.2108 0.2495 0.2766 0.2766 0.2633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.19226142 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402575.95963499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60772712 PAW double counting = 61708.89020379 -60087.59066197 entropy T*S EENTRO = 0.01028179 eigenvalues EBANDS = -2365.54435186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31174753 eV energy without entropy = -417.32202932 energy(sigma->0) = -417.31517479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11943 total energy-change (2. order) : 0.1409107E-01 (-0.8088688E-04) number of electron 674.0000010 magnetization 0.3912686 augmentation part 199.7645808 magnetization -0.5318966 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.551433 electrons x Angstroem Tr[quadrupol] -14400.636151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008896 eV added-field ion interaction -55.630173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47836E+00 rms(broyden)= 0.47836E+00 rms(prec ) = 0.54667E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7613 4.0139 4.0139 2.4332 1.6137 1.3143 1.3143 0.9778 0.9778 1.1034 0.8258 0.8258 0.9261 0.8824 0.8824 0.7934 0.7110 0.7110 0.0245 0.0053 0.5338 0.5338 0.5320 0.0964 0.4013 0.4013 0.4044 0.3897 0.3897 0.3617 0.3124 0.1727 0.1819 0.1838 0.2040 0.2040 0.2231 0.2880 0.2483 0.2654 0.2654 0.2695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.01320197 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402573.63831388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59608040 PAW double counting = 61709.44882778 -60088.14940282 entropy T*S EENTRO = 0.01025596 eigenvalues EBANDS = -2368.66073302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29765646 eV energy without entropy = -417.30791242 energy(sigma->0) = -417.30107511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11664 total energy-change (2. order) : 0.3712166E-01 (-0.5503182E-04) number of electron 674.0000010 magnetization 0.3586317 augmentation part 199.7695611 magnetization -0.5649381 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.540429 electrons x Angstroem Tr[quadrupol] -14400.522236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008544 eV added-field ion interaction -56.132463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47707E+00 rms(broyden)= 0.47707E+00 rms(prec ) = 0.54471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7752 4.1160 4.1160 2.3863 2.0020 1.3694 1.3694 0.9573 0.9573 1.1742 0.9678 0.9678 0.8880 0.8880 0.8483 0.7879 0.7069 0.7069 0.0249 0.6826 0.0055 0.5408 0.0964 0.4959 0.3926 0.3926 0.4037 0.3987 0.3987 0.3579 0.3579 0.3200 0.1728 0.1815 0.1836 0.2053 0.2053 0.2139 0.2484 0.2738 0.2738 0.2584 0.2644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.51126385 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402571.07622028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59572292 PAW double counting = 61710.35629602 -60089.06123818 entropy T*S EENTRO = 0.01003752 eigenvalues EBANDS = -2370.67882382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26053480 eV energy without entropy = -417.27057232 energy(sigma->0) = -417.26388064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11997 total energy-change (2. order) : 0.2474866E-01 (-0.1051510E-03) number of electron 674.0000010 magnetization 0.3607356 augmentation part 199.7730999 magnetization -0.5557527 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.530458 electrons x Angstroem Tr[quadrupol] -14400.428111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008232 eV added-field ion interaction -56.679450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47990E+00 rms(broyden)= 0.47990E+00 rms(prec ) = 0.54604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7938 4.6157 4.3855 2.2021 2.2021 1.4728 1.4728 1.2257 0.9656 0.9656 1.0559 1.0559 0.8563 0.8146 0.8146 0.7565 0.7565 0.7823 0.7120 0.0198 0.0045 0.5328 0.5013 0.5013 0.0882 0.3500 0.3500 0.3937 0.3937 0.4061 0.3890 0.3228 0.3017 0.1728 0.1816 0.1834 0.2063 0.2063 0.2144 0.2776 0.2685 0.2589 0.2485 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.96458878 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402568.73738795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57826840 PAW double counting = 61710.56452238 -60089.26973592 entropy T*S EENTRO = 0.00999496 eigenvalues EBANDS = -2372.42846395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23578614 eV energy without entropy = -417.24578110 energy(sigma->0) = -417.23911780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10417 total energy-change (2. order) : 0.3608470E-01 (-0.4180898E-04) number of electron 674.0000010 magnetization 0.3689083 augmentation part 199.7761823 magnetization -0.5456482 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.517347 electrons x Angstroem Tr[quadrupol] -14400.380375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007830 eV added-field ion interaction -55.278569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48117E+00 rms(broyden)= 0.48117E+00 rms(prec ) = 0.54584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8061 5.1311 4.2908 2.3744 1.8647 1.6465 1.6465 1.2954 1.2954 0.9714 0.9714 0.9773 0.9147 0.8102 0.8102 0.7725 0.6908 0.6908 0.6895 0.6895 0.0294 0.0044 0.5586 0.5333 0.0858 0.3781 0.3781 0.4202 0.4202 0.3910 0.3451 0.3309 0.3309 0.1731 0.1815 0.1859 0.1975 0.1975 0.2911 0.2157 0.2722 0.2646 0.2593 0.2481 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.36587221 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402566.39769483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57839702 PAW double counting = 61710.84431636 -60089.54992629 entropy T*S EENTRO = 0.01028285 eigenvalues EBANDS = -2376.13337592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19970144 eV energy without entropy = -417.20998429 energy(sigma->0) = -417.20312906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8813 total energy-change (2. order) : 0.2454081E-01 (-0.1212783E-04) number of electron 674.0000010 magnetization 0.3685176 augmentation part 199.7766478 magnetization -0.5487923 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.508869 electrons x Angstroem Tr[quadrupol] -14400.278253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007575 eV added-field ion interaction -55.890949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48333E+00 rms(broyden)= 0.48333E+00 rms(prec ) = 0.54761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8010 5.0242 4.2009 2.3966 1.7601 1.7601 1.3247 1.0695 1.0695 0.8659 0.8659 0.8369 0.8369 0.0404 0.7813 0.7813 0.6781 0.6781 0.6063 0.6063 0.0030 0.5493 0.5493 0.0769 0.3871 0.3871 0.4071 0.3825 0.3086 0.3086 0.2797 0.2797 0.2624 0.2624 0.2377 0.2377 0.1732 0.1986 0.1986 0.1838 0.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.75374609 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402564.38346708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57925393 PAW double counting = 61711.13293892 -60089.83777895 entropy T*S EENTRO = 0.01106384 eigenvalues EBANDS = -2377.51334455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17516064 eV energy without entropy = -417.18622448 energy(sigma->0) = -417.17884858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8629 total energy-change (2. order) :-0.3940953E-02 (-0.1166665E-04) number of electron 674.0000010 magnetization 0.3502234 augmentation part 199.7772330 magnetization -0.5651873 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.508646 electrons x Angstroem Tr[quadrupol] -14400.293574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007569 eV added-field ion interaction -55.866531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48052E+00 rms(broyden)= 0.48052E+00 rms(prec ) = 0.54464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7928 5.0405 4.1351 2.4386 1.8144 1.8144 1.3198 0.9147 0.9147 1.0676 1.0676 0.8309 0.8309 0.7883 0.7883 0.6428 0.6428 0.0305 0.6529 0.6529 0.0032 0.5363 0.5363 0.0779 0.3999 0.3999 0.4049 0.3782 0.3248 0.3049 0.3049 0.1754 0.1754 0.1835 0.1995 0.1995 0.2254 0.2254 0.2746 0.2746 0.2631 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.77817094 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402564.70316927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58290547 PAW double counting = 61710.31360206 -60089.01781886 entropy T*S EENTRO = 0.01062267 eigenvalues EBANDS = -2377.22584175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17910159 eV energy without entropy = -417.18972426 energy(sigma->0) = -417.18264248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10599 total energy-change (2. order) : 0.1035267E-01 (-0.1872949E-04) number of electron 674.0000010 magnetization 0.3379417 augmentation part 199.7781550 magnetization -0.5751237 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.501696 electrons x Angstroem Tr[quadrupol] -14400.237165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007363 eV added-field ion interaction -55.103160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48294E+00 rms(broyden)= 0.48294E+00 rms(prec ) = 0.54639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7946 5.3466 3.9124 2.4812 1.9393 1.7856 1.3265 0.9462 0.9462 1.0179 1.0179 0.8944 0.8865 0.6506 0.6506 0.8105 0.7914 0.7458 0.5694 0.5694 0.0230 0.0023 0.5425 0.5425 0.0755 0.3920 0.3920 0.4020 0.3757 0.3075 0.3075 0.1722 0.1722 0.1832 0.1988 0.1988 0.2100 0.2823 0.2767 0.2767 0.2670 0.2507 0.2342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.54174699 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402562.73584789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57350034 PAW double counting = 61710.38645349 -60089.08873136 entropy T*S EENTRO = 0.01134353 eigenvalues EBANDS = -2379.93964117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16874892 eV energy without entropy = -417.18009245 energy(sigma->0) = -417.17253010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9662 total energy-change (2. order) :-0.1642100E-01 (-0.1171369E-04) number of electron 674.0000010 magnetization 0.3101261 augmentation part 199.7777305 magnetization -0.6021797 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.501014 electrons x Angstroem Tr[quadrupol] -14400.211592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007343 eV added-field ion interaction -55.028219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48213E+00 rms(broyden)= 0.48213E+00 rms(prec ) = 0.54518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8158 5.6548 3.7836 2.7510 2.0920 1.6152 1.6152 1.2629 1.2629 1.0488 0.8910 0.8910 0.8467 0.8302 0.7937 0.7753 0.6477 0.6477 0.6413 0.6413 0.0234 0.0032 0.5445 0.5445 0.0756 0.4293 0.3975 0.3975 0.3772 0.3445 0.2892 0.2892 0.2563 0.2563 0.2678 0.2678 0.1750 0.1750 0.1768 0.2059 0.2059 0.2526 0.2356 0.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.61670800 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402562.25339713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56283109 PAW double counting = 61709.84619335 -60088.54525355 entropy T*S EENTRO = 0.01116785 eigenvalues EBANDS = -2380.50584670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18516992 eV energy without entropy = -417.19633777 energy(sigma->0) = -417.18889253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9791 total energy-change (2. order) : 0.2044997E-02 (-0.2580258E-04) number of electron 674.0000010 magnetization 0.2346264 augmentation part 199.7782989 magnetization -0.6716119 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.492847 electrons x Angstroem Tr[quadrupol] -14400.140209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007106 eV added-field ion interaction -54.131246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47838E+00 rms(broyden)= 0.47838E+00 rms(prec ) = 0.54138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8649 6.4729 4.2397 3.5130 2.0606 1.7852 1.7852 1.2556 1.2556 0.9051 0.9051 0.9614 0.9614 0.8229 0.7910 0.7847 0.6507 0.6507 0.6412 0.6412 0.6701 0.0216 0.0024 0.5311 0.5311 0.0683 0.4049 0.3813 0.3813 0.3498 0.2966 0.2966 0.3206 0.1730 0.1730 0.1785 0.1951 0.1983 0.2139 0.2831 0.2831 0.2657 0.2657 0.2428 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.51391882 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402560.29439439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55858325 PAW double counting = 61709.61927861 -60088.31647021 entropy T*S EENTRO = 0.01120880 eigenvalues EBANDS = -2383.35767697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18312492 eV energy without entropy = -417.19433372 energy(sigma->0) = -417.18686119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12913 total energy-change (2. order) : 0.1605082E-01 (-0.1001251E-03) number of electron 674.0000010 magnetization 0.2372858 augmentation part 199.7894409 magnetization -0.6319674 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.472337 electrons x Angstroem Tr[quadrupol] -14399.954447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006527 eV added-field ion interaction -51.878506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46025E+00 rms(broyden)= 0.46025E+00 rms(prec ) = 0.52186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8151 6.4749 2.7668 2.7668 1.9077 1.6150 1.3883 0.9426 0.9426 1.1190 1.0392 1.0392 0.8717 0.8227 0.7911 0.5832 0.5832 0.5728 0.5728 0.0211 0.0020 0.0554 0.5055 0.4893 0.4409 0.3828 0.3828 0.3669 0.3412 0.1779 0.1779 0.2019 0.2019 0.2011 0.2244 0.2918 0.2918 0.2750 0.2750 0.2435 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.76723843 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402554.99870084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55020777 PAW double counting = 61709.07986468 -60087.77576118 entropy T*S EENTRO = 0.01064691 eigenvalues EBANDS = -2390.88299703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16707410 eV energy without entropy = -417.17772101 energy(sigma->0) = -417.17062307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11648 total energy-change (2. order) : 0.2695174E-01 (-0.7054006E-04) number of electron 674.0000010 magnetization 0.2354753 augmentation part 199.8374571 magnetization -0.5230387 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.457817 electrons x Angstroem Tr[quadrupol] -14399.828572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006132 eV added-field ion interaction -50.283763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39283E+00 rms(broyden)= 0.39280E+00 rms(prec ) = 0.44854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8144 6.9374 2.7622 2.7622 1.9103 1.6007 1.3934 0.9433 0.9433 1.1161 1.0392 1.0392 0.8782 0.8149 0.7859 0.5978 0.5978 0.0172 0.0006 0.5601 0.5601 0.5450 0.4914 0.4648 0.3978 0.3978 0.1274 0.1274 0.3660 0.3449 0.1703 0.1819 0.1819 0.2015 0.3069 0.2802 0.2802 0.2860 0.2234 0.2488 0.2488 0.2595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.36237637 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402551.17511005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55704611 PAW double counting = 61709.49765938 -60088.19629288 entropy T*S EENTRO = 0.00610349 eigenvalues EBANDS = -2396.27433196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14012236 eV energy without entropy = -417.14622586 energy(sigma->0) = -417.14215686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 107) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11792 total energy-change (2. order) : 0.5043953E-02 (-0.6550982E-04) number of electron 674.0000010 magnetization 0.2893830 augmentation part 199.8946808 magnetization -0.3346275 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.442554 electrons x Angstroem Tr[quadrupol] -14399.777201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005730 eV added-field ion interaction -45.966490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31367E+00 rms(broyden)= 0.31359E+00 rms(prec ) = 0.36150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8062 6.9593 2.7954 2.7954 1.9048 1.5868 1.3944 1.1365 1.1365 0.9453 0.9453 0.9393 0.9393 0.8141 0.7676 0.5797 0.5797 0.5594 0.5594 0.0165 0.0002 0.1629 0.1629 0.5648 0.5030 0.4218 0.4218 0.4571 0.3807 0.3429 0.1804 0.1824 0.1824 0.1959 0.1959 0.3040 0.2926 0.2926 0.2248 0.2773 0.2510 0.2510 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.68005113 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402547.58994276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54959182 PAW double counting = 61710.27703825 -60088.97515663 entropy T*S EENTRO = 0.00201742 eigenvalues EBANDS = -2404.16110480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13507841 eV energy without entropy = -417.13709583 energy(sigma->0) = -417.13575088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 108) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12840 total energy-change (2. order) : 0.1439453E-01 (-0.1242351E-03) number of electron 674.0000010 magnetization 0.2833762 augmentation part 200.1007962 magnetization 0.1262361 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.414925 electrons x Angstroem Tr[quadrupol] -14399.634180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005037 eV added-field ion interaction -41.858857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93778E-01 rms(broyden)= 0.90777E-01 rms(prec ) = 0.10283E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8013 7.0039 2.8383 2.8383 1.9402 1.9402 1.3835 1.1198 1.1198 0.9440 0.9440 0.9388 0.9388 0.8142 0.7692 0.6981 0.6109 0.6109 0.5518 0.5518 0.0336 0.0336 0.0903 0.0903 0.4980 0.0766 0.3956 0.3956 0.4305 0.3871 0.3491 0.1798 0.1850 0.1850 0.1895 0.2014 0.3164 0.2961 0.2961 0.2329 0.2439 0.2692 0.2692 0.2559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.78837744 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402541.70517102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54787963 PAW double counting = 61712.10803643 -60090.80869320 entropy T*S EENTRO = -0.00075324 eigenvalues EBANDS = -2414.13278708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12068388 eV energy without entropy = -417.11993063 energy(sigma->0) = -417.12043279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 109) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11209 total energy-change (2. order) :-0.2658467E-01 (-0.9784475E-04) number of electron 674.0000010 magnetization 0.2961297 augmentation part 200.0537469 magnetization 0.0266710 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.422974 electrons x Angstroem Tr[quadrupol] -14399.686443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005234 eV added-field ion interaction -42.670817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12132E+00 rms(broyden)= 0.12132E+00 rms(prec ) = 0.14456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8267 7.0214 3.0771 2.7169 2.1602 2.1602 1.4783 1.0351 1.0351 1.0967 1.0967 0.8994 0.8994 0.8084 0.6276 0.6276 0.7341 0.7341 0.6795 0.6795 0.4675 0.4675 0.0160 0.0009 0.1752 0.1752 0.4979 0.3994 0.3994 0.4293 0.1799 0.1816 0.1816 0.1954 0.1954 0.3487 0.3128 0.3128 0.3178 0.3005 0.2259 0.2382 0.2736 0.2542 0.2587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.97622045 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402543.13180286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53052608 PAW double counting = 61713.02167179 -60091.72536781 entropy T*S EENTRO = -0.00180739 eigenvalues EBANDS = -2411.89913597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14726855 eV energy without entropy = -417.14546116 energy(sigma->0) = -417.14666608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 110) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) :-0.1035227E-01 (-0.1904743E-04) number of electron 674.0000010 magnetization 0.2901457 augmentation part 200.1050127 magnetization 0.1304874 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.419503 electrons x Angstroem Tr[quadrupol] -14399.609590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005148 eV added-field ion interaction -42.320618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87547E-01 rms(broyden)= 0.87387E-01 rms(prec ) = 0.99234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7675 5.5895 2.6372 2.2119 1.9141 1.9141 1.1346 1.1346 1.1883 0.9775 0.6988 0.6988 0.8490 0.8251 0.7989 0.7989 0.0115 0.0172 0.5160 0.5160 0.5799 0.5799 0.1520 0.1520 0.4284 0.4284 0.4015 0.3505 0.3297 0.3297 0.3163 0.2885 0.1826 0.1826 0.1802 0.1967 0.2108 0.2285 0.2584 0.2462 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.32650429 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402541.52788166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51524975 PAW double counting = 61715.78030978 -60094.48770890 entropy T*S EENTRO = -0.00077016 eigenvalues EBANDS = -2413.84575107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15762081 eV energy without entropy = -417.15685066 energy(sigma->0) = -417.15736409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 111) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12110 total energy-change (2. order) :-0.9919159E-02 (-0.4942173E-04) number of electron 674.0000010 magnetization 0.2763324 augmentation part 200.1720252 magnetization 0.2656822 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.409071 electrons x Angstroem Tr[quadrupol] -14399.462205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004895 eV added-field ion interaction -41.268248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11328E+00 rms(broyden)= 0.11300E+00 rms(prec ) = 0.11315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7813 6.2243 2.5924 2.1992 2.0676 2.0676 1.2368 1.0960 0.9951 0.9951 0.8722 0.8532 0.7437 0.7437 0.7713 0.6202 0.6202 0.6884 0.0188 0.5664 0.5664 0.5338 0.0204 0.1314 0.1314 0.4073 0.4073 0.3725 0.3324 0.3324 0.3163 0.2935 0.2935 0.1819 0.1819 0.1803 0.1966 0.2065 0.2279 0.2415 0.2573 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.37912757 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402537.99462717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50414426 PAW double counting = 61718.73753912 -60097.44975046 entropy T*S EENTRO = 0.00251620 eigenvalues EBANDS = -2418.42891667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16753997 eV energy without entropy = -417.17005618 energy(sigma->0) = -417.16837871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 112) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10597 total energy-change (2. order) :-0.6350497E-03 (-0.3035116E-04) number of electron 674.0000010 magnetization 0.2736336 augmentation part 200.1845812 magnetization 0.2891365 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.402515 electrons x Angstroem Tr[quadrupol] -14399.393992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004740 eV added-field ion interaction -40.606899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12318E+00 rms(broyden)= 0.12315E+00 rms(prec ) = 0.12318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7940 6.9018 2.6346 2.2159 2.0106 2.0106 1.2489 1.0917 1.0917 1.1081 0.8403 0.8403 0.9045 0.8424 0.8085 0.6008 0.6008 0.6284 0.5791 0.5791 0.0383 0.5691 0.0878 0.0878 0.0243 0.4165 0.3881 0.3881 0.3334 0.3334 0.3161 0.3031 0.3031 0.2889 0.1833 0.1833 0.1804 0.1964 0.2046 0.2293 0.2419 0.2514 0.2599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.04063213 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402536.21983675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50690880 PAW double counting = 61720.05483084 -60098.77158274 entropy T*S EENTRO = 0.00291570 eigenvalues EBANDS = -2420.86447016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16817502 eV energy without entropy = -417.17109072 energy(sigma->0) = -417.16914692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 113) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9408 total energy-change (2. order) : 0.6906065E-02 (-0.1385643E-04) number of electron 674.0000010 magnetization 0.2770319 augmentation part 200.1842030 magnetization 0.2876374 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.391449 electrons x Angstroem Tr[quadrupol] -14400.194650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004483 eV added-field ion interaction -23.139450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12087E+00 rms(broyden)= 0.12087E+00 rms(prec ) = 0.12098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8041 7.1022 2.7585 2.1625 2.0231 2.0231 1.3743 1.3743 1.1150 0.9669 0.9669 0.1105 0.1105 0.8846 0.8846 0.8664 0.0153 0.0194 0.7972 0.6186 0.6186 0.5567 0.5567 0.5934 0.5934 0.5868 0.3681 0.3681 0.1829 0.1829 0.1802 0.1986 0.1986 0.3448 0.3377 0.3377 0.3067 0.3067 0.3196 0.2895 0.2219 0.2397 0.2530 0.2583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.50833809 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402535.03854943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51627838 PAW double counting = 61720.61072401 -60099.32988250 entropy T*S EENTRO = 0.00193139 eigenvalues EBANDS = -2439.51253606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16126896 eV energy without entropy = -417.16320034 energy(sigma->0) = -417.16191275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 114) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7119 total energy-change (2. order) : 0.3216383E-03 (-0.2797906E-05) number of electron 674.0000010 magnetization 0.2871852 augmentation part 200.1837565 magnetization 0.2942807 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.388420 electrons x Angstroem Tr[quadrupol] -14400.582293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004414 eV added-field ion interaction -14.848127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11968E+00 rms(broyden)= 0.11968E+00 rms(prec ) = 0.11972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8055 7.1876 2.9124 2.1892 1.9225 1.9225 1.5600 1.5600 1.1156 0.9423 0.9423 0.8994 0.8994 0.8667 0.7906 0.5657 0.5657 0.5915 0.5915 0.6116 0.5928 0.5928 0.0224 0.2640 0.2640 0.0138 0.0813 0.4481 0.3885 0.3364 0.3364 0.2965 0.2965 0.3101 0.3101 0.1784 0.1825 0.1986 0.1986 0.2886 0.2225 0.2419 0.2419 0.2454 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.79973051 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402534.32448968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51902940 PAW double counting = 61720.76694429 -60099.48764899 entropy T*S EENTRO = 0.00140197 eigenvalues EBANDS = -2448.51834199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16094732 eV energy without entropy = -417.16234929 energy(sigma->0) = -417.16141464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 115) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7856 total energy-change (2. order) :-0.1399179E-02 (-0.5598162E-05) number of electron 674.0000010 magnetization 0.3020468 augmentation part 200.1838941 magnetization 0.3049057 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.386463 electrons x Angstroem Tr[quadrupol] -14400.705961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004369 eV added-field ion interaction -11.314178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11897E+00 rms(broyden)= 0.11897E+00 rms(prec ) = 0.11902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7795 6.1630 2.8659 2.1450 1.8063 1.5458 1.5458 1.0768 1.0344 1.0344 0.9239 0.8017 0.8017 0.8315 0.5722 0.5722 0.6990 0.0228 0.0108 0.5553 0.5553 0.0519 0.4654 0.4654 0.4047 0.3646 0.3646 0.1777 0.1832 0.2075 0.2075 0.1990 0.3268 0.3268 0.3126 0.2828 0.2828 0.2306 0.2542 0.2475 0.2625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.33372353 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402533.19837413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52141000 PAW double counting = 61720.89505619 -60099.61841769 entropy T*S EENTRO = 0.00088882 eigenvalues EBANDS = -2453.17906038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16234650 eV energy without entropy = -417.16323532 energy(sigma->0) = -417.16264277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 116) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7131 total energy-change (2. order) :-0.2230461E-02 (-0.2961342E-05) number of electron 674.0000010 magnetization 0.3022395 augmentation part 200.1843487 magnetization 0.3004648 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.385459 electrons x Angstroem Tr[quadrupol] -14400.739941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004347 eV added-field ion interaction -10.134698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11815E+00 rms(broyden)= 0.11815E+00 rms(prec ) = 0.11820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7813 6.4022 2.8469 2.1990 1.8302 1.4982 1.4982 1.1428 1.1428 1.0353 0.9334 0.8040 0.8040 0.8229 0.6296 0.6296 0.6225 0.6225 0.0109 0.0119 0.5543 0.4985 0.4985 0.0840 0.4313 0.4044 0.1703 0.1801 0.1846 0.1832 0.2101 0.2101 0.3461 0.3306 0.3306 0.3208 0.2474 0.2474 0.2572 0.2883 0.2883 0.2799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.51322648 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402532.65735445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52130580 PAW double counting = 61720.67246722 -60099.39698055 entropy T*S EENTRO = 0.00071893 eigenvalues EBANDS = -2454.90038755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16457696 eV energy without entropy = -417.16529588 energy(sigma->0) = -417.16481660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 117) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6754 total energy-change (2. order) :-0.1875279E-02 (-0.1328595E-05) number of electron 674.0000010 magnetization 0.3135366 augmentation part 200.1843966 magnetization 0.3106698 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.385303 electrons x Angstroem Tr[quadrupol] -14400.788628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004343 eV added-field ion interaction -8.981025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11747E+00 rms(broyden)= 0.11747E+00 rms(prec ) = 0.11750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8095 6.6200 2.5471 2.5471 1.8878 1.8878 1.8779 1.3029 1.3029 0.9701 0.9550 0.8372 0.8372 0.8183 0.6614 0.6614 0.7087 0.7087 0.0047 0.0087 0.5946 0.5562 0.0796 0.4212 0.4212 0.4313 0.2006 0.2006 0.3456 0.3456 0.1787 0.1832 0.2047 0.2047 0.2014 0.3276 0.3276 0.2498 0.2568 0.2568 0.2801 0.2938 0.2938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.66690279 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402532.46384847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51975510 PAW double counting = 61720.55448988 -60099.27930208 entropy T*S EENTRO = 0.00067010 eigenvalues EBANDS = -2456.24754671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16645224 eV energy without entropy = -417.16712233 energy(sigma->0) = -417.16667560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 118) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7988 total energy-change (2. order) :-0.4769560E-02 (-0.1358644E-04) number of electron 674.0000010 magnetization 0.3114119 augmentation part 200.1835445 magnetization 0.3026432 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.390079 electrons x Angstroem Tr[quadrupol] -14400.909314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004451 eV added-field ion interaction -7.928498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11312E+00 rms(broyden)= 0.11312E+00 rms(prec ) = 0.11318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8268 6.7477 2.6498 2.6498 1.9820 1.9820 1.9209 1.4076 1.3168 1.1042 0.9678 0.9582 0.7180 0.7180 0.7850 0.7850 0.7466 0.7466 0.6847 0.0098 0.0098 0.5388 0.4883 0.0818 0.4171 0.4171 0.3909 0.1762 0.1762 0.1824 0.1895 0.2110 0.2110 0.2040 0.3323 0.3323 0.3297 0.3297 0.3069 0.2471 0.2554 0.2643 0.2944 0.2838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.71932155 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402533.79429079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51656615 PAW double counting = 61720.21609015 -60098.94237084 entropy T*S EENTRO = 0.00077101 eigenvalues EBANDS = -2455.96973620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17122180 eV energy without entropy = -417.17199281 energy(sigma->0) = -417.17147880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 119) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.1719394E-02 (-0.1501896E-05) number of electron 674.0000010 magnetization 0.3085266 augmentation part 200.1833335 magnetization 0.2990028 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.392726 electrons x Angstroem Tr[quadrupol] -14400.930429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004512 eV added-field ion interaction -7.982289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11205E+00 rms(broyden)= 0.11205E+00 rms(prec ) = 0.11210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8408 6.7648 2.7275 2.7275 2.1551 1.9917 1.9917 1.7749 1.3481 1.2201 0.9920 0.9658 0.7694 0.7694 0.8179 0.6863 0.6863 0.7466 0.7466 0.0106 0.0106 0.5782 0.5082 0.0752 0.4108 0.4108 0.4293 0.3652 0.3652 0.1785 0.1785 0.1819 0.1902 0.1951 0.2132 0.2132 0.3270 0.3270 0.2470 0.2573 0.2619 0.3081 0.2864 0.2943 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.66546996 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402534.28427626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51499204 PAW double counting = 61720.35042968 -60099.07776347 entropy T*S EENTRO = 0.00082930 eigenvalues EBANDS = -2455.42504961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17294119 eV energy without entropy = -417.17377049 energy(sigma->0) = -417.17321762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 120) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5281 total energy-change (2. order) :-0.4081174E-03 (-0.4619411E-06) number of electron 674.0000010 magnetization 0.3057555 augmentation part 200.1831777 magnetization 0.2965682 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.394286 electrons x Angstroem Tr[quadrupol] -14400.944850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004548 eV added-field ion interaction -8.013994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11180E+00 rms(broyden)= 0.11180E+00 rms(prec ) = 0.11184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8224 5.6308 2.8177 2.8177 2.2006 1.6435 1.6435 1.5371 1.1889 1.0212 1.0142 1.0142 0.7940 0.7784 0.7784 0.6589 0.6589 0.6259 0.0093 0.0093 0.0503 0.5352 0.4541 0.4541 0.3999 0.3563 0.1789 0.1789 0.1883 0.1966 0.2110 0.2307 0.2893 0.2893 0.3267 0.3243 0.2498 0.2602 0.2778 0.2930 0.3079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.63372935 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402534.61094058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51433501 PAW double counting = 61720.39292731 -60099.12042376 entropy T*S EENTRO = 0.00090379 eigenvalues EBANDS = -2455.06630759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17334931 eV energy without entropy = -417.17425310 energy(sigma->0) = -417.17365057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 121) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6739 total energy-change (2. order) : 0.1632318E-02 (-0.9329885E-06) number of electron 674.0000010 magnetization 0.3055825 augmentation part 200.1830436 magnetization 0.2982220 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.394014 electrons x Angstroem Tr[quadrupol] -14400.959200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004542 eV added-field ion interaction -8.008474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11219E+00 rms(broyden)= 0.11219E+00 rms(prec ) = 0.11223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8167 5.7285 2.8495 2.8495 2.2195 1.6942 1.6942 1.6253 1.1637 1.0286 1.0092 1.0092 0.7942 0.7770 0.7770 0.6686 0.6686 0.6286 0.0097 0.0097 0.5322 0.0550 0.4515 0.4515 0.3983 0.3610 0.1776 0.1776 0.1845 0.1965 0.3256 0.3256 0.2890 0.2890 0.3099 0.2944 0.2804 0.2113 0.2437 0.2437 0.2225 0.2602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.63925538 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402534.85266152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51545897 PAW double counting = 61720.40146517 -60099.12775062 entropy T*S EENTRO = 0.00095790 eigenvalues EBANDS = -2454.83086944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17171699 eV energy without entropy = -417.17267489 energy(sigma->0) = -417.17203629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 122) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6310 total energy-change (2. order) :-0.1321982E-02 (-0.8368739E-06) number of electron 674.0000010 magnetization 0.3053228 augmentation part 200.1830675 magnetization 0.2968314 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.394287 electrons x Angstroem Tr[quadrupol] -14400.958616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004548 eV added-field ion interaction -8.014031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11108E+00 rms(broyden)= 0.11108E+00 rms(prec ) = 0.11113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8227 5.6760 3.0642 3.0642 2.2018 1.6896 1.6896 1.6248 1.1086 1.1086 1.0248 1.0248 0.8053 0.8053 0.7887 0.7752 0.6667 0.6667 0.0096 0.0096 0.5429 0.5429 0.0425 0.4386 0.4386 0.3953 0.1813 0.1813 0.1817 0.1862 0.3507 0.2069 0.2141 0.2454 0.2454 0.2864 0.2864 0.3209 0.3209 0.2606 0.2855 0.2913 0.3053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.63369164 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402534.83899129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51492632 PAW double counting = 61720.28538898 -60099.01215415 entropy T*S EENTRO = 0.00089232 eigenvalues EBANDS = -2454.83921996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17303897 eV energy without entropy = -417.17393129 energy(sigma->0) = -417.17333641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 123) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3049 total energy-change (2. order) :-0.1102444E-03 (-0.4598766E-07) number of electron 674.0000010 magnetization 0.3131673 augmentation part 200.1830520 magnetization 0.3046511 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.394383 electrons x Angstroem Tr[quadrupol] -14400.959869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004550 eV added-field ion interaction -8.015964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11100E+00 rms(broyden)= 0.11100E+00 rms(prec ) = 0.11106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8324 5.8204 3.1953 3.1953 2.4083 1.7127 1.7127 1.6525 1.2797 1.2797 1.0221 1.0221 0.8129 0.8129 0.7891 0.7362 0.6331 0.6331 0.6089 0.6089 0.0091 0.0054 0.0407 0.4292 0.4292 0.4069 0.1450 0.3620 0.1798 0.1798 0.1829 0.1856 0.2570 0.2570 0.2119 0.3151 0.3151 0.3126 0.2908 0.2908 0.2410 0.2828 0.2663 0.2594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.63175709 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402534.86563769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51484619 PAW double counting = 61720.28243206 -60099.00921199 entropy T*S EENTRO = 0.00089440 eigenvalues EBANDS = -2454.81065644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17314922 eV energy without entropy = -417.17404362 energy(sigma->0) = -417.17344735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 124) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4977 total energy-change (2. order) : 0.1464954E-02 (-0.1574794E-05) number of electron 674.0000010 magnetization 0.3178733 augmentation part 200.1831911 magnetization 0.3089290 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.392871 electrons x Angstroem Tr[quadrupol] -14400.937136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004515 eV added-field ion interaction -7.985248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11294E+00 rms(broyden)= 0.11294E+00 rms(prec ) = 0.11298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8776 5.9070 4.5506 3.0629 2.9043 1.6854 1.6854 1.7718 1.4737 1.2360 1.0394 1.0394 0.8149 0.8149 0.8185 0.7812 0.6622 0.6622 0.5989 0.5989 0.0052 0.0052 0.5699 0.0441 0.4269 0.4269 0.4046 0.3744 0.1676 0.1778 0.1778 0.1859 0.1903 0.2135 0.2798 0.2798 0.2438 0.2575 0.2618 0.2921 0.2921 0.2844 0.3152 0.3152 0.3143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.66250736 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402534.41288678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51578735 PAW double counting = 61720.29733837 -60099.02421869 entropy T*S EENTRO = 0.00089215 eigenvalues EBANDS = -2455.29353117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17168426 eV energy without entropy = -417.17257641 energy(sigma->0) = -417.17198164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 125) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4269 total energy-change (2. order) : 0.6005757E-03 (-0.3899298E-06) number of electron 674.0000010 magnetization 0.2647673 augmentation part 200.1832493 magnetization 0.2553544 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.392289 electrons x Angstroem Tr[quadrupol] -14400.929633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004502 eV added-field ion interaction -7.973407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11373E+00 rms(broyden)= 0.11373E+00 rms(prec ) = 0.11376E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8722 5.9479 4.9618 2.5766 2.5766 1.7999 1.3937 1.3937 1.0995 1.0291 1.0291 0.9387 0.9387 0.7833 0.6174 0.6174 0.6208 0.0114 0.0114 0.5703 0.0514 0.4740 0.4740 0.4541 0.4238 0.1582 0.1805 0.1805 0.1897 0.2116 0.3413 0.2466 0.2744 0.2744 0.2578 0.2683 0.3154 0.3094 0.2986 0.2986 0.2865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.67436160 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402534.25913787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51611016 PAW double counting = 61720.27991004 -60099.00682945 entropy T*S EENTRO = 0.00089852 eigenvalues EBANDS = -2455.45882385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17108369 eV energy without entropy = -417.17198221 energy(sigma->0) = -417.17138319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 126) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9187 total energy-change (2. order) :-0.8136565E-02 (-0.4172226E-04) number of electron 674.0000010 magnetization 0.2785819 augmentation part 200.1828524 magnetization 0.2745065 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.401968 electrons x Angstroem Tr[quadrupol] -14401.036427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004727 eV added-field ion interaction -8.170145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10496E+00 rms(broyden)= 0.10496E+00 rms(prec ) = 0.10504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8712 6.0149 4.9577 2.7328 2.7328 1.9433 1.3752 1.3752 1.1220 1.0165 1.0165 0.8971 0.8971 0.7667 0.6465 0.6465 0.6516 0.0125 0.0125 0.0524 0.5757 0.4682 0.4682 0.4202 0.4202 0.4240 0.1591 0.1810 0.1827 0.1872 0.2119 0.2477 0.2477 0.2743 0.2743 0.2607 0.3080 0.3080 0.3320 0.2853 0.3106 0.3041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.47739942 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402536.46413400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50909511 PAW double counting = 61720.58883696 -60099.31604036 entropy T*S EENTRO = 0.00099092 eigenvalues EBANDS = -2453.05779546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17922025 eV energy without entropy = -417.18021117 energy(sigma->0) = -417.17955056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 127) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6543 total energy-change (2. order) : 0.1511820E-02 (-0.2250817E-05) number of electron 674.0000010 magnetization 0.2822788 augmentation part 200.1831780 magnetization 0.2763821 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.399295 electrons x Angstroem Tr[quadrupol] -14401.012863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004664 eV added-field ion interaction -8.115820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10705E+00 rms(broyden)= 0.10705E+00 rms(prec ) = 0.10718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8668 6.4257 4.9743 2.5580 2.5580 1.9170 1.4030 1.4030 1.1900 1.0522 0.9534 0.8347 0.8347 0.8162 0.8162 0.6317 0.6317 0.6279 0.0007 0.0111 0.5714 0.0535 0.4613 0.4305 0.4305 0.4313 0.1609 0.1807 0.1807 0.1875 0.2119 0.2499 0.2499 0.2519 0.2607 0.2789 0.2932 0.2932 0.3354 0.3262 0.3190 0.3078 0.2993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.53178695 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402535.91064041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51024504 PAW double counting = 61720.33141558 -60099.05832879 entropy T*S EENTRO = 0.00097086 eigenvalues EBANDS = -2453.66558483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17770843 eV energy without entropy = -417.17867930 energy(sigma->0) = -417.17803205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 128) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5342 total energy-change (2. order) :-0.5704255E-04 (-0.4554744E-06) number of electron 674.0000010 magnetization 0.2822590 augmentation part 200.1834050 magnetization 0.2754703 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.398088 electrons x Angstroem Tr[quadrupol] -14400.997166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004636 eV added-field ion interaction -8.091279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10708E+00 rms(broyden)= 0.10708E+00 rms(prec ) = 0.10719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8655 6.4236 4.9443 2.6832 2.6832 1.9126 1.2842 1.2842 1.3352 1.0464 0.9310 0.9310 0.9053 0.9053 0.7964 0.6532 0.6532 0.6606 0.0019 0.0173 0.5588 0.5588 0.0609 0.4610 0.4242 0.4053 0.4053 0.1787 0.1787 0.1739 0.1843 0.1921 0.2149 0.2552 0.2552 0.2566 0.2606 0.3315 0.2821 0.2996 0.2996 0.3124 0.3124 0.3007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.55635550 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402535.56172760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51110192 PAW double counting = 61720.37125896 -60099.09862913 entropy T*S EENTRO = 0.00085809 eigenvalues EBANDS = -2454.03941038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17776547 eV energy without entropy = -417.17862356 energy(sigma->0) = -417.17805150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 129) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2767 total energy-change (2. order) :-0.1485282E-04 (-0.2347092E-07) number of electron 674.0000010 magnetization 0.2824559 augmentation part 200.1834025 magnetization 0.2756692 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.398078 electrons x Angstroem Tr[quadrupol] -14400.997077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004636 eV added-field ion interaction -8.091083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10708E+00 rms(broyden)= 0.10708E+00 rms(prec ) = 0.10718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8497 6.4860 4.9945 2.6548 2.6548 1.8759 1.3049 1.3049 1.2367 1.0766 0.9872 0.9115 0.9115 0.8370 0.8370 0.6621 0.6621 0.7006 0.6416 0.0457 0.0457 0.5516 0.0130 0.0571 0.4718 0.1566 0.1566 0.4178 0.3920 0.3920 0.1736 0.1834 0.1928 0.2152 0.3323 0.3020 0.3020 0.3105 0.3079 0.3032 0.2884 0.2601 0.2601 0.2608 0.2566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.55655164 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402535.55991005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51109426 PAW double counting = 61720.37164403 -60099.09901517 entropy T*S EENTRO = 0.00085736 eigenvalues EBANDS = -2454.04142957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17778033 eV energy without entropy = -417.17863769 energy(sigma->0) = -417.17806611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 130) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2181 total energy-change (2. order) : 0.1044952E-04 (-0.5259852E-08) number of electron 674.0000010 magnetization 0.2807887 augmentation part 200.1834231 magnetization 0.2739589 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.397987 electrons x Angstroem Tr[quadrupol] -14400.996031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004634 eV added-field ion interaction -8.089236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10710E+00 rms(broyden)= 0.10710E+00 rms(prec ) = 0.10720E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8020 6.5120 3.8261 2.4798 2.1720 1.3413 1.3413 1.3001 1.0647 1.0647 0.8653 0.8653 0.7769 0.6844 0.6041 0.6041 0.5688 0.0502 0.0502 0.0320 0.5074 0.0552 0.4441 0.3115 0.3115 0.1591 0.2024 0.2024 0.3720 0.3720 0.1796 0.1908 0.3444 0.3075 0.3075 0.2696 0.2696 0.2829 0.2829 0.2481 0.2581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.55840129 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402535.53555135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51112232 PAW double counting = 61720.38506725 -60099.11246760 entropy T*S EENTRO = 0.00085216 eigenvalues EBANDS = -2454.06762111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17776988 eV energy without entropy = -417.17862203 energy(sigma->0) = -417.17805393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 131) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7231 total energy-change (2. order) :-0.3799586E-02 (-0.1086221E-04) number of electron 674.0000010 magnetization 0.2799938 augmentation part 200.1835141 magnetization 0.2707259 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.400238 electrons x Angstroem Tr[quadrupol] -14401.031681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004686 eV added-field ion interaction -8.134971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10249E+00 rms(broyden)= 0.10249E+00 rms(prec ) = 0.10271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7969 6.4892 3.6979 2.9159 2.1791 1.3136 1.3136 1.3097 1.0693 1.0693 0.8534 0.8534 0.7969 0.6753 0.6197 0.6197 0.0633 0.0633 0.5694 0.0180 0.0601 0.4635 0.4635 0.3072 0.3072 0.3839 0.3839 0.1842 0.1842 0.1738 0.1899 0.1899 0.3419 0.3352 0.3106 0.2860 0.2860 0.2907 0.2726 0.2726 0.2422 0.2558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.51261365 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402536.24432821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51017395 PAW double counting = 61720.48831163 -60099.21764826 entropy T*S EENTRO = 0.00076080 eigenvalues EBANDS = -2453.31388019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18156946 eV energy without entropy = -417.18233026 energy(sigma->0) = -417.18182306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 132) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6447 total energy-change (2. order) : 0.1484956E-02 (-0.1849230E-05) number of electron 674.0000010 magnetization 0.2815206 augmentation part 200.1833872 magnetization 0.2732388 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.399483 electrons x Angstroem Tr[quadrupol] -14401.088976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004669 eV added-field ion interaction -6.927728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10449E+00 rms(broyden)= 0.10449E+00 rms(prec ) = 0.10471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8008 6.4303 3.6930 2.6080 2.6080 1.2999 1.2999 1.3589 1.0521 1.0521 0.9869 0.9869 0.8356 0.7169 0.6609 0.6609 0.5622 0.0016 0.0591 0.0591 0.0477 0.3859 0.3859 0.4587 0.4123 0.4123 0.4237 0.1633 0.1807 0.1935 0.2169 0.2169 0.3567 0.3313 0.3313 0.2186 0.3096 0.2885 0.2885 0.2772 0.2772 0.2705 0.2547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.71987422 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402536.18122251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51071251 PAW double counting = 61720.63552459 -60099.36470641 entropy T*S EENTRO = 0.00081441 eigenvalues EBANDS = -2454.58350848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18008451 eV energy without entropy = -417.18089892 energy(sigma->0) = -417.18035598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 133) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4523 total energy-change (2. order) : 0.3567707E-03 (-0.2746412E-06) number of electron 674.0000010 magnetization 0.2806559 augmentation part 200.1836427 magnetization 0.2724220 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.398287 electrons x Angstroem Tr[quadrupol] -14401.077590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004641 eV added-field ion interaction -6.906999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10488E+00 rms(broyden)= 0.10488E+00 rms(prec ) = 0.10510E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8083 6.4239 4.0531 2.5852 2.5852 1.5006 1.3467 1.3467 1.2804 1.0476 1.0476 0.8578 0.8578 0.7203 0.6699 0.6699 0.5594 0.5055 0.5055 0.0044 0.0511 0.0511 0.1158 0.1158 0.4691 0.4691 0.1426 0.3713 0.3713 0.1741 0.1944 0.1944 0.3468 0.3099 0.3099 0.2830 0.2830 0.2488 0.2488 0.2606 0.2606 0.3021 0.3021 0.3117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.74063151 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402535.92345103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51125539 PAW double counting = 61720.84908703 -60099.57864956 entropy T*S EENTRO = 0.00077080 eigenvalues EBANDS = -2454.86179904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17972774 eV energy without entropy = -417.18049854 energy(sigma->0) = -417.17998467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 134) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3451 total energy-change (2. order) :-0.7996729E-04 (-0.8672882E-07) number of electron 674.0000010 magnetization 0.2774469 augmentation part 200.1833793 magnetization 0.2693731 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.399326 electrons x Angstroem Tr[quadrupol] -14401.087335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004665 eV added-field ion interaction -6.925006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10475E+00 rms(broyden)= 0.10475E+00 rms(prec ) = 0.10497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8317 6.5068 4.2259 2.6549 2.6549 1.5270 1.5270 1.6652 1.2725 1.0812 1.0812 0.8651 0.8651 0.7008 0.7008 0.7286 0.5933 0.5933 0.5848 0.0141 0.0141 0.4715 0.4715 0.0732 0.0732 0.4423 0.3635 0.3635 0.2050 0.2050 0.1701 0.1793 0.1935 0.3514 0.3377 0.3377 0.2204 0.3244 0.2900 0.2900 0.3068 0.2855 0.2557 0.2598 0.2670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.72260000 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402536.14729557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51097386 PAW double counting = 61720.54961890 -60099.27855920 entropy T*S EENTRO = 0.00082082 eigenvalues EBANDS = -2454.62039368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17980770 eV energy without entropy = -417.18062852 energy(sigma->0) = -417.18008131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 135) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6465 total energy-change (2. order) : 0.1018315E-03 (-0.1057518E-05) number of electron 674.0000010 magnetization 0.0446830 augmentation part 200.1825704 magnetization 0.0380071 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.402587 electrons x Angstroem Tr[quadrupol] -14401.111688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004742 eV added-field ion interaction -6.981561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10514E+00 rms(broyden)= 0.10514E+00 rms(prec ) = 0.10529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7928 6.4384 3.2200 1.6832 1.6832 1.3900 1.3900 1.3611 1.3611 1.1735 1.1735 0.8761 0.8278 0.8278 0.0005 0.5846 0.5846 0.5724 0.0622 0.0952 0.4727 0.4727 0.4437 0.1807 0.1807 0.2162 0.2162 0.1972 0.3504 0.3504 0.2310 0.3410 0.3410 0.3521 0.2525 0.3098 0.3098 0.2792 0.2859 0.3176 0.3055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.66596879 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402536.76012757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51048560 PAW double counting = 61719.92109704 -60098.64898096 entropy T*S EENTRO = 0.00103278 eigenvalues EBANDS = -2453.95160872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17970587 eV energy without entropy = -417.18073865 energy(sigma->0) = -417.18005013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 136) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16243 total energy-change (2. order) : 0.9024511E-02 (-0.3876351E-02) number of electron 674.0000010 magnetization 0.0313950 augmentation part 200.1974661 magnetization 0.0354245 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.395849 electrons x Angstroem Tr[quadrupol] -14400.608953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004584 eV added-field ion interaction -17.494230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25303E-01 rms(broyden)= 0.25293E-01 rms(prec ) = 0.30522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8027 6.4365 3.3515 1.4656 1.4656 1.7455 1.7455 1.4814 1.4814 1.1192 1.1192 0.8722 0.8722 0.9042 0.6980 0.0003 0.5953 0.5953 0.0610 0.0911 0.4425 0.4425 0.4583 0.4044 0.4044 0.1754 0.1778 0.1949 0.3350 0.3350 0.2299 0.2299 0.2414 0.3348 0.3348 0.3134 0.3134 0.2609 0.3200 0.2788 0.2907 0.2907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.15345644 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402535.75583911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56180253 PAW double counting = 61727.24298622 -60105.99080609 entropy T*S EENTRO = 0.00042454 eigenvalues EBANDS = -2444.46513307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17068136 eV energy without entropy = -417.17110590 energy(sigma->0) = -417.17082288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 137) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11579 total energy-change (2. order) :-0.1128866E-01 (-0.4216268E-04) number of electron 674.0000010 magnetization 0.0050061 augmentation part 200.1934491 magnetization 0.0121568 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.395588 electrons x Angstroem Tr[quadrupol] -14400.362385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004578 eV added-field ion interaction -22.203855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23566E-01 rms(broyden)= 0.23565E-01 rms(prec ) = 0.31367E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8092 6.5292 3.3468 1.9629 1.5752 1.5752 1.6376 1.6376 1.3719 1.1472 0.9823 0.9823 0.9041 0.9041 0.8057 0.0001 0.5998 0.5998 0.0604 0.4515 0.4515 0.0866 0.4816 0.4494 0.4115 0.4115 0.1779 0.1779 0.1941 0.2313 0.2313 0.2402 0.3565 0.3416 0.3416 0.2543 0.2902 0.2902 0.3182 0.3182 0.2778 0.2891 0.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.44383753 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402535.91895343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54723092 PAW double counting = 61723.36260247 -60102.09736423 entropy T*S EENTRO = 0.00043204 eigenvalues EBANDS = -2439.60218248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18197002 eV energy without entropy = -417.18240206 energy(sigma->0) = -417.18211403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 138) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10763 total energy-change (2. order) :-0.1766810E-01 (-0.1764994E-04) number of electron 674.0000010 magnetization 0.0332238 augmentation part 200.1907330 magnetization 0.0436324 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.398207 electrons x Angstroem Tr[quadrupol] -14400.267831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004639 eV added-field ion interaction -24.727042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23152E-01 rms(broyden)= 0.23152E-01 rms(prec ) = 0.32181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8202 6.5659 3.5585 2.0551 1.5679 1.5679 1.7648 1.7648 1.3907 1.1102 1.1102 1.1752 0.8609 0.8609 0.8453 0.0001 0.6401 0.5918 0.5918 0.0591 0.0889 0.4282 0.4282 0.4710 0.1701 0.1786 0.1836 0.4128 0.4128 0.2367 0.2367 0.3670 0.3670 0.2344 0.2534 0.2725 0.2799 0.2902 0.2902 0.3269 0.3269 0.3198 0.3051 0.3051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.92059023 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402536.85500622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52406522 PAW double counting = 61722.95213621 -60101.68095858 entropy T*S EENTRO = 0.00048432 eigenvalues EBANDS = -2436.14337647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19963812 eV energy without entropy = -417.20012244 energy(sigma->0) = -417.19979956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 139) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11960 total energy-change (2. order) :-0.7500861E-02 (-0.5743724E-04) number of electron 674.0000010 magnetization 0.0546208 augmentation part 200.1960606 magnetization 0.0617475 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.373657 electrons x Angstroem Tr[quadrupol] -14400.036959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004085 eV added-field ion interaction -22.087753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22049E-01 rms(broyden)= 0.22049E-01 rms(prec ) = 0.27985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8314 6.5918 3.6233 2.2555 1.9468 1.9468 1.5570 1.5570 1.4383 1.2153 1.1459 1.1459 0.8462 0.8462 0.8594 0.7365 0.0003 0.5877 0.5877 0.0591 0.0863 0.4394 0.4394 0.5313 0.4984 0.1731 0.1731 0.1835 0.2231 0.2231 0.3708 0.3708 0.3647 0.3647 0.2379 0.3332 0.3332 0.3125 0.3125 0.2867 0.2867 0.2975 0.2548 0.2769 0.2624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.56043332 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402529.66572463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52004846 PAW double counting = 61724.03664254 -60102.76597863 entropy T*S EENTRO = 0.00042594 eigenvalues EBANDS = -2445.97541314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20713898 eV energy without entropy = -417.20756492 energy(sigma->0) = -417.20728096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 140) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11666 total energy-change (2. order) :-0.9997881E-02 (-0.3833040E-04) number of electron 674.0000010 magnetization 0.0663480 augmentation part 200.1995637 magnetization 0.0699586 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.356236 electrons x Angstroem Tr[quadrupol] -14399.803840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003713 eV added-field ion interaction -21.057954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23706E-01 rms(broyden)= 0.23706E-01 rms(prec ) = 0.27677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8265 6.1335 3.6545 2.3241 1.6462 1.6462 1.7638 1.4237 1.2418 1.0982 1.0982 0.9828 0.8510 0.8510 0.0004 0.6188 0.0577 0.3592 0.3592 0.5521 0.5521 0.0840 0.4623 0.4623 0.4757 0.1722 0.1722 0.1809 0.2417 0.2417 0.2376 0.2589 0.3513 0.3513 0.2943 0.2943 0.2912 0.3007 0.3268 0.3268 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.59060395 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402524.16953215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51192199 PAW double counting = 61725.27797952 -60104.00877743 entropy T*S EENTRO = 0.00042275 eigenvalues EBANDS = -2452.50218266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21713686 eV energy without entropy = -417.21755962 energy(sigma->0) = -417.21727778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 141) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10734 total energy-change (2. order) :-0.7899429E-02 (-0.2406507E-04) number of electron 674.0000010 magnetization 0.0514380 augmentation part 200.2017185 magnetization 0.0513021 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.343207 electrons x Angstroem Tr[quadrupol] -14399.559846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003446 eV added-field ion interaction -21.311764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25612E-01 rms(broyden)= 0.25611E-01 rms(prec ) = 0.28883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8407 6.1678 4.1381 2.6043 1.6470 1.6470 1.5841 1.5841 1.2078 1.0835 1.0835 1.1094 0.8718 0.8718 0.6569 0.0007 0.6177 0.3565 0.3565 0.0580 0.5271 0.5271 0.4631 0.4631 0.0865 0.4377 0.1712 0.1712 0.1803 0.2272 0.2409 0.2409 0.3570 0.2562 0.3390 0.3390 0.2921 0.2921 0.3180 0.3108 0.2915 0.2915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.33706072 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402519.79470823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50564993 PAW double counting = 61725.68732004 -60104.41878213 entropy T*S EENTRO = 0.00037946 eigenvalues EBANDS = -2456.62438326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22503629 eV energy without entropy = -417.22541576 energy(sigma->0) = -417.22516278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 142) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7678 total energy-change (2. order) :-0.3264492E-02 (-0.3048938E-05) number of electron 674.0000010 magnetization 0.0453079 augmentation part 200.2012392 magnetization 0.0465011 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.342954 electrons x Angstroem Tr[quadrupol] -14399.520608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003441 eV added-field ion interaction -21.296041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24902E-01 rms(broyden)= 0.24902E-01 rms(prec ) = 0.27797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8716 6.3635 5.1911 2.6647 1.6237 1.6237 1.5693 1.5693 1.1898 1.1898 1.2171 1.2171 0.8655 0.8655 0.8003 0.0008 0.3650 0.3650 0.6133 0.5600 0.5600 0.0649 0.0877 0.4939 0.4485 0.4485 0.1723 0.1723 0.1803 0.2342 0.2342 0.2171 0.3821 0.3557 0.2563 0.3274 0.3274 0.2775 0.2940 0.2940 0.2936 0.3110 0.3219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.35278875 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402519.11574595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50080126 PAW double counting = 61725.39837734 -60104.12847257 entropy T*S EENTRO = 0.00038861 eigenvalues EBANDS = -2457.31886539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22830079 eV energy without entropy = -417.22868939 energy(sigma->0) = -417.22843032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 143) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8143 total energy-change (2. order) :-0.2704320E-02 (-0.4942648E-05) number of electron 674.0000010 magnetization 0.0457950 augmentation part 200.2009682 magnetization 0.0462888 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.341105 electrons x Angstroem Tr[quadrupol] -14399.461528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003404 eV added-field ion interaction -21.181258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24471E-01 rms(broyden)= 0.24471E-01 rms(prec ) = 0.27194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8885 6.5812 5.8310 2.6227 1.5911 1.5911 1.5871 1.5871 1.3950 1.2511 1.2511 1.2107 0.8547 0.8547 0.8606 0.0008 0.6257 0.6257 0.3621 0.3621 0.5547 0.0615 0.0939 0.5006 0.4485 0.4485 0.4579 0.1727 0.1727 0.1793 0.2100 0.2298 0.2298 0.3685 0.2560 0.3388 0.3251 0.3251 0.2746 0.3151 0.3151 0.2931 0.2931 0.2935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.46760892 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402517.95938246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49694210 PAW double counting = 61724.95505327 -60103.68478611 entropy T*S EENTRO = 0.00037461 eigenvalues EBANDS = -2458.58924260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23100511 eV energy without entropy = -417.23137972 energy(sigma->0) = -417.23112998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 144) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7118 total energy-change (2. order) :-0.9293831E-03 (-0.1588984E-05) number of electron 674.0000010 magnetization 0.0459543 augmentation part 200.2011519 magnetization 0.0455859 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.338155 electrons x Angstroem Tr[quadrupol] -14399.124625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003345 eV added-field ion interaction -27.051554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24583E-01 rms(broyden)= 0.24583E-01 rms(prec ) = 0.27546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9107 7.3005 6.1160 2.5598 1.6122 1.6122 1.6464 1.6464 1.5566 1.2257 1.2257 1.2015 0.9272 0.8442 0.8442 0.7942 0.0008 0.3726 0.3726 0.6010 0.6010 0.5667 0.0773 0.0773 0.4929 0.4452 0.4452 0.1728 0.1728 0.1793 0.2101 0.2296 0.2296 0.3779 0.3489 0.3263 0.3263 0.2565 0.2706 0.3011 0.3011 0.2925 0.2925 0.3143 0.3045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.59737171 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402517.29694466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49582577 PAW double counting = 61724.66800410 -60103.39822479 entropy T*S EENTRO = 0.00038174 eigenvalues EBANDS = -2453.38077552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23193449 eV energy without entropy = -417.23231623 energy(sigma->0) = -417.23206173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 145) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6282 total energy-change (2. order) :-0.2590485E-03 (-0.9007468E-06) number of electron 674.0000010 magnetization 0.0434573 augmentation part 200.2012151 magnetization 0.0425800 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.337120 electrons x Angstroem Tr[quadrupol] -14398.998720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003325 eV added-field ion interaction -28.980420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24657E-01 rms(broyden)= 0.24657E-01 rms(prec ) = 0.27420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8292 7.0435 2.4968 2.1134 2.1134 1.9421 1.2751 1.2751 1.3755 1.1708 1.1708 1.0752 0.7870 0.7870 0.0030 0.6188 0.6188 0.5600 0.5600 0.3736 0.3736 0.0612 0.0910 0.4455 0.4455 0.4126 0.1665 0.1787 0.1831 0.2106 0.2106 0.3356 0.3356 0.3406 0.3314 0.2521 0.3096 0.2686 0.2834 0.2834 0.2907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.66852642 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402516.83211567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49563923 PAW double counting = 61724.46328099 -60103.19424743 entropy T*S EENTRO = 0.00037689 eigenvalues EBANDS = -2451.91608113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23219354 eV energy without entropy = -417.23257043 energy(sigma->0) = -417.23231917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 146) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5982 total energy-change (2. order) : 0.5439557E-04 (-0.5037907E-06) number of electron 674.0000010 magnetization 0.0425021 augmentation part 200.2010768 magnetization 0.0418812 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.337518 electrons x Angstroem Tr[quadrupol] -14398.993345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003333 eV added-field ion interaction -29.014655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24578E-01 rms(broyden)= 0.24578E-01 rms(prec ) = 0.27125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8384 7.1178 2.5796 2.2258 2.2258 1.8824 1.2879 1.2879 1.5961 1.1879 1.1879 1.0760 0.8394 0.8394 0.0037 0.6778 0.6778 0.6052 0.6052 0.0616 0.0905 0.3507 0.3507 0.4408 0.4408 0.4276 0.1665 0.1779 0.1832 0.2172 0.2172 0.3355 0.3355 0.3470 0.3306 0.3306 0.2485 0.2673 0.2673 0.2873 0.2873 0.3093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.63428345 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402516.76646768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49596383 PAW double counting = 61724.24259763 -60102.97421544 entropy T*S EENTRO = 0.00036763 eigenvalues EBANDS = -2451.94709572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23213914 eV energy without entropy = -417.23250677 energy(sigma->0) = -417.23226168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 147) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6094 total energy-change (2. order) : 0.4460027E-03 (-0.7337142E-06) number of electron 674.0000010 magnetization 0.0425782 augmentation part 200.2006184 magnetization 0.0416723 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.339765 electrons x Angstroem Tr[quadrupol] -14399.113015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003377 eV added-field ion interaction -27.180375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24040E-01 rms(broyden)= 0.24040E-01 rms(prec ) = 0.26452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8549 7.1295 2.9959 2.2441 2.2441 1.8592 1.8592 1.3476 1.3476 1.2364 1.2364 1.0707 0.9908 0.7756 0.7756 0.0037 0.6453 0.6453 0.0434 0.3584 0.3584 0.5248 0.5248 0.0936 0.4503 0.4503 0.1515 0.3913 0.3913 0.1800 0.1832 0.1881 0.2137 0.3344 0.3344 0.3342 0.2661 0.2661 0.2627 0.2885 0.2885 0.3129 0.3077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.46851901 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402517.17862794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49567957 PAW double counting = 61724.05299718 -60102.78482692 entropy T*S EENTRO = 0.00036948 eigenvalues EBANDS = -2453.36823068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23169314 eV energy without entropy = -417.23206262 energy(sigma->0) = -417.23181630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 148) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5085 total energy-change (2. order) : 0.1604768E-03 (-0.4156165E-06) number of electron 674.0000010 magnetization 0.0419482 augmentation part 200.2002571 magnetization 0.0408332 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.340960 electrons x Angstroem Tr[quadrupol] -14399.177627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003401 eV added-field ion interaction -26.258678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23688E-01 rms(broyden)= 0.23688E-01 rms(prec ) = 0.26049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8639 7.1320 3.4281 2.2410 2.2410 1.9509 1.9509 1.3603 1.3603 1.2510 1.2510 1.1291 1.0340 0.7872 0.7872 0.0034 0.6477 0.6477 0.0447 0.4081 0.4081 0.0879 0.4806 0.4806 0.4837 0.4549 0.4549 0.4255 0.1624 0.1770 0.1830 0.1989 0.2140 0.2598 0.2598 0.2627 0.3348 0.3348 0.3328 0.2873 0.2873 0.2979 0.3123 0.3123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.39019182 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402517.47700331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49553442 PAW double counting = 61723.91419817 -60102.64627418 entropy T*S EENTRO = 0.00036642 eigenvalues EBANDS = -2453.99097317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23153266 eV energy without entropy = -417.23189908 energy(sigma->0) = -417.23165480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 149) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4341 total energy-change (2. order) : 0.9659658E-04 (-0.1863570E-06) number of electron 674.0000010 magnetization 0.0410670 augmentation part 200.2000736 magnetization 0.0400282 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.341389 electrons x Angstroem Tr[quadrupol] -14399.184877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003410 eV added-field ion interaction -26.291718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23476E-01 rms(broyden)= 0.23476E-01 rms(prec ) = 0.25837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8677 7.2030 3.6506 2.2218 2.2218 2.0736 2.0736 1.2711 1.2711 1.2809 1.2809 1.0926 1.0926 0.8101 0.8101 0.5410 0.5410 0.0023 0.6410 0.6410 0.0481 0.0848 0.5378 0.4179 0.4179 0.4649 0.4649 0.4344 0.1575 0.1784 0.1841 0.1954 0.2068 0.3741 0.2657 0.2657 0.2628 0.3474 0.2892 0.2948 0.2948 0.3209 0.3209 0.3140 0.3140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.35714329 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402517.64352473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49534195 PAW double counting = 61723.85399132 -60102.58608489 entropy T*S EENTRO = 0.00037002 eigenvalues EBANDS = -2453.79110018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23143607 eV energy without entropy = -417.23180608 energy(sigma->0) = -417.23155940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 150) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4804 total energy-change (2. order) : 0.7276261E-04 (-0.2238026E-06) number of electron 674.0000010 magnetization 0.0263835 augmentation part 200.1998663 magnetization 0.0255259 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.341786 electrons x Angstroem Tr[quadrupol] -14399.192791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003417 eV added-field ion interaction -26.322303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23223E-01 rms(broyden)= 0.23223E-01 rms(prec ) = 0.25587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8720 7.0134 3.8467 2.1251 2.1251 1.6934 1.6934 1.3384 1.3384 1.2468 1.1315 1.1315 0.8443 0.6773 0.6035 0.6035 0.0045 0.6322 0.5896 0.1060 0.1060 0.3569 0.3569 0.4804 0.4804 0.3965 0.1714 0.1775 0.1939 0.1939 0.2349 0.2550 0.2550 0.2765 0.2765 0.2910 0.3397 0.3397 0.3081 0.3230 0.3230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.32655024 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402517.82213389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49500406 PAW double counting = 61723.78927299 -60102.52123203 entropy T*S EENTRO = 0.00037049 eigenvalues EBANDS = -2453.58162233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23136330 eV energy without entropy = -417.23173379 energy(sigma->0) = -417.23148680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 151) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8314 total energy-change (2. order) : 0.8804239E-03 (-0.1078833E-04) number of electron 674.0000010 magnetization 0.0310691 augmentation part 200.1975109 magnetization 0.0324675 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.348751 electrons x Angstroem Tr[quadrupol] -14399.263250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003558 eV added-field ion interaction -26.858673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20605E-01 rms(broyden)= 0.20605E-01 rms(prec ) = 0.22760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8686 7.0679 3.8636 2.2144 2.2144 1.6650 1.6650 1.3628 1.3628 1.2470 1.1324 1.1324 0.8730 0.6474 0.6474 0.7060 0.0050 0.6171 0.5706 0.5706 0.1091 0.1828 0.1828 0.1308 0.4662 0.3511 0.3511 0.1788 0.1926 0.3752 0.3752 0.2062 0.2453 0.2453 0.3578 0.2724 0.2724 0.3360 0.2839 0.3181 0.3127 0.3002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.79003967 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402519.78131248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49246540 PAW double counting = 61722.48335372 -60101.21314701 entropy T*S EENTRO = 0.00038201 eigenvalues EBANDS = -2451.08469136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23048288 eV energy without entropy = -417.23086489 energy(sigma->0) = -417.23061022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 152) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6644 total energy-change (2. order) :-0.2079968E-03 (-0.6661610E-06) number of electron 674.0000010 magnetization 0.0294944 augmentation part 200.1979235 magnetization 0.0302152 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.347411 electrons x Angstroem Tr[quadrupol] -14399.201459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003531 eV added-field ion interaction -27.792065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21016E-01 rms(broyden)= 0.21016E-01 rms(prec ) = 0.23098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8755 7.4515 3.8564 2.2195 2.2195 1.7209 1.7209 1.3496 1.3496 1.2255 1.2255 1.2373 0.9781 0.7212 0.7212 0.7394 0.6057 0.6057 0.5892 0.0022 0.2016 0.2016 0.4530 0.1067 0.1097 0.4003 0.4003 0.1648 0.3249 0.3249 0.1798 0.1932 0.2082 0.2333 0.3471 0.3358 0.2682 0.2682 0.3177 0.3162 0.2846 0.2964 0.2964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.85667454 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402519.51797664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49262165 PAW double counting = 61722.91791149 -60101.64917574 entropy T*S EENTRO = 0.00037314 eigenvalues EBANDS = -2450.41354648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23069088 eV energy without entropy = -417.23106402 energy(sigma->0) = -417.23081526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 153) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5000 total energy-change (2. order) : 0.1104457E-03 (-0.2871434E-06) number of electron 674.0000010 magnetization 0.0318093 augmentation part 200.1976186 magnetization 0.0326812 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.348680 electrons x Angstroem Tr[quadrupol] -14399.213339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003557 eV added-field ion interaction -27.893565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20695E-01 rms(broyden)= 0.20695E-01 rms(prec ) = 0.22731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8743 7.6664 3.6040 2.2537 2.1129 1.8340 1.8340 1.8421 1.2552 1.2552 1.2644 1.2644 0.9669 0.7355 0.7355 0.7376 0.0102 0.6129 0.5951 0.5951 0.0625 0.2445 0.2445 0.1081 0.1081 0.4577 0.4012 0.4012 0.1732 0.1785 0.1933 0.2267 0.2267 0.3672 0.3092 0.3092 0.3425 0.3368 0.3182 0.2658 0.2701 0.2854 0.2937 0.2937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.75514911 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402519.86385829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49233691 PAW double counting = 61722.85898018 -60101.59037286 entropy T*S EENTRO = 0.00037054 eigenvalues EBANDS = -2449.96561318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23058043 eV energy without entropy = -417.23095097 energy(sigma->0) = -417.23070394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 154) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3757 total energy-change (2. order) :-0.1590407E-03 (-0.2390970E-06) number of electron 674.0000010 magnetization 0.0322573 augmentation part 200.1979451 magnetization 0.0328635 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.347129 electrons x Angstroem Tr[quadrupol] -14399.198428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003525 eV added-field ion interaction -27.769449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21117E-01 rms(broyden)= 0.21117E-01 rms(prec ) = 0.23192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9283 8.0881 3.9560 2.4886 2.0715 2.0715 1.7626 1.7626 1.8745 1.8745 1.2760 1.2760 1.0045 0.7839 0.7839 0.7436 0.7036 0.0163 0.0163 0.5814 0.5642 0.5642 0.3328 0.3328 0.4838 0.1093 0.1404 0.4028 0.4028 0.1754 0.1862 0.1862 0.2112 0.3637 0.3370 0.3370 0.3350 0.3178 0.2924 0.2924 0.2965 0.2489 0.2576 0.2716 0.2691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.87929667 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402519.42844995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49277564 PAW double counting = 61722.95540372 -60101.68691566 entropy T*S EENTRO = 0.00036881 eigenvalues EBANDS = -2450.52564587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23073947 eV energy without entropy = -417.23110828 energy(sigma->0) = -417.23086241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 155) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3116 total energy-change (2. order) :-0.5272092E-04 (-0.6146923E-07) number of electron 674.0000010 magnetization -0.0421619 augmentation part 200.1980520 magnetization -0.0416038 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.346684 electrons x Angstroem Tr[quadrupol] -14399.193920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003516 eV added-field ion interaction -27.733922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21249E-01 rms(broyden)= 0.21249E-01 rms(prec ) = 0.23336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8350 5.8471 2.7853 2.1449 2.1449 1.8128 1.6381 1.6381 1.3280 1.3280 0.9569 0.9569 0.9361 0.8933 0.6956 0.6956 0.0088 0.5827 0.5827 0.1016 0.1360 0.3450 0.3450 0.1753 0.1857 0.1958 0.1958 0.4438 0.4438 0.4096 0.4096 0.2528 0.3535 0.3392 0.3392 0.2659 0.2797 0.2797 0.3150 0.3150 0.2988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.91483284 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402519.29802823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49290849 PAW double counting = 61722.96906892 -60101.70063565 entropy T*S EENTRO = 0.00036824 eigenvalues EBANDS = -2450.69173397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23079219 eV energy without entropy = -417.23116043 energy(sigma->0) = -417.23091494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 156) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16440 total energy-change (2. order) : 0.4208958E-02 (-0.7866742E-03) number of electron 674.0000010 magnetization -0.0360161 augmentation part 200.1766093 magnetization -0.0290957 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.423624 electrons x Angstroem Tr[quadrupol] -14399.737055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005250 eV added-field ion interaction -37.680676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58031E-02 rms(broyden)= 0.57779E-02 rms(prec ) = 0.82111E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8498 6.4222 2.8426 2.4056 2.4056 1.7868 1.5566 1.5566 1.3335 1.3335 1.0406 1.0406 0.9387 0.9387 0.7934 0.0076 0.6411 0.5871 0.5871 0.1440 0.1440 0.1633 0.1633 0.3669 0.3669 0.4439 0.4090 0.4090 0.4133 0.1851 0.1879 0.2053 0.3425 0.3425 0.2641 0.2641 0.2850 0.2850 0.3090 0.3090 0.3002 0.3211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.96634528 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402540.41285311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47331250 PAW double counting = 61719.28450658 -60098.01291553 entropy T*S EENTRO = 0.00041289 eigenvalues EBANDS = -2419.60781901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22658323 eV energy without entropy = -417.22699612 energy(sigma->0) = -417.22672086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 157) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8891 total energy-change (2. order) :-0.1378309E-03 (-0.9217119E-05) number of electron 674.0000010 magnetization -0.0282855 augmentation part 200.1784589 magnetization -0.0232545 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.421641 electrons x Angstroem Tr[quadrupol] -14399.628692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005201 eV added-field ion interaction -38.762338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39128E-02 rms(broyden)= 0.39119E-02 rms(prec ) = 0.54364E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8533 6.4805 3.3903 2.5561 2.2097 1.6109 1.6109 1.5673 1.1983 1.1983 1.1699 1.1699 1.1322 0.9361 0.8100 0.0025 0.5948 0.5765 0.5765 0.4388 0.4388 0.4741 0.1913 0.1913 0.1447 0.1447 0.4040 0.4040 0.1780 0.1900 0.1900 0.3667 0.3505 0.3452 0.3452 0.2794 0.2794 0.2636 0.2636 0.2692 0.2854 0.3081 0.3004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.88473224 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402539.46620684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47386184 PAW double counting = 61719.40458039 -60098.13219829 entropy T*S EENTRO = 0.00043518 eigenvalues EBANDS = -2419.47435275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22672106 eV energy without entropy = -417.22715625 energy(sigma->0) = -417.22686613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 158) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6982 total energy-change (2. order) : 0.8958694E-04 (-0.1646367E-05) number of electron 674.0000010 magnetization -0.0232777 augmentation part 200.1793928 magnetization -0.0198408 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.421197 electrons x Angstroem Tr[quadrupol] -14399.557145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005190 eV added-field ion interaction -39.978223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23469E-02 rms(broyden)= 0.23466E-02 rms(prec ) = 0.31139E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8561 6.4810 3.4637 2.5874 2.0266 1.7321 1.7321 1.5856 1.2984 1.2984 1.2610 1.2610 1.0161 0.8756 0.8437 0.0074 0.5293 0.5293 0.5959 0.5959 0.5816 0.2606 0.2606 0.1414 0.1414 0.4616 0.1840 0.1840 0.1801 0.4077 0.4077 0.2171 0.2350 0.3556 0.3556 0.3430 0.3328 0.3328 0.2655 0.2757 0.2757 0.2851 0.3002 0.3054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.66885774 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402539.39852687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47439801 PAW double counting = 61720.08891255 -60098.81654737 entropy T*S EENTRO = 0.00044361 eigenvalues EBANDS = -2418.32659631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22663148 eV energy without entropy = -417.22707509 energy(sigma->0) = -417.22677935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 159) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6408 total energy-change (2. order) :-0.3985818E-04 (-0.5251972E-06) number of electron 674.0000010 magnetization -0.0206698 augmentation part 200.1795215 magnetization -0.0179656 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.421999 electrons x Angstroem Tr[quadrupol] -14399.503837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005210 eV added-field ion interaction -41.313362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18330E-02 rms(broyden)= 0.18327E-02 rms(prec ) = 0.21904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8641 6.5607 3.4367 2.5754 2.0377 2.0377 1.6641 1.6641 1.4796 1.3000 1.3000 1.2769 1.0118 0.8680 0.8680 0.0090 0.5401 0.5401 0.5929 0.5929 0.5901 0.5279 0.3369 0.3369 0.1338 0.1338 0.4501 0.4100 0.4100 0.1841 0.1841 0.1800 0.2189 0.2189 0.3523 0.3300 0.3300 0.3341 0.2628 0.2724 0.2724 0.2862 0.2935 0.3070 0.3070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.33369872 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402539.76949668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47444558 PAW double counting = 61720.57217555 -60099.30000037 entropy T*S EENTRO = 0.00044592 eigenvalues EBANDS = -2416.62036723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22667134 eV energy without entropy = -417.22711726 energy(sigma->0) = -417.22681998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 160) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7211 total energy-change (2. order) :-0.2062296E-03 (-0.2091807E-05) number of electron 674.0000010 magnetization -0.0186047 augmentation part 200.1796108 magnetization -0.0160045 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.415056 electrons x Angstroem Tr[quadrupol] -14400.593688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005040 eV added-field ion interaction -19.581461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67461E-02 rms(broyden)= 0.67457E-02 rms(prec ) = 0.97422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8895 6.8982 3.4205 2.5459 1.9477 1.9477 1.5186 1.5186 1.4633 1.1779 1.1779 1.1405 0.8479 0.7667 0.7667 0.0032 0.5620 0.5620 0.5777 0.5777 0.3358 0.3358 0.4970 0.1299 0.1299 0.4398 0.4018 0.1742 0.2010 0.2010 0.3637 0.3397 0.3397 0.3428 0.2326 0.3042 0.3032 0.2629 0.2629 0.2821 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.06577050 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402540.25742130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47445283 PAW double counting = 61720.54162782 -60099.26901749 entropy T*S EENTRO = 0.00047577 eigenvalues EBANDS = -2437.86519286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22687757 eV energy without entropy = -417.22735333 energy(sigma->0) = -417.22703615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 161) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6312 total energy-change (2. order) :-0.7685216E-04 (-0.3233718E-06) number of electron 674.0000010 magnetization -0.0167551 augmentation part 200.1795513 magnetization -0.0143974 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.413836 electrons x Angstroem Tr[quadrupol] -14401.162640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005010 eV added-field ion interaction -8.411372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59582E-02 rms(broyden)= 0.59581E-02 rms(prec ) = 0.85977E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8980 7.1357 3.4205 2.4840 2.4840 1.7113 1.5794 1.5794 1.5129 1.2774 1.1300 1.1300 0.8696 0.8290 0.8290 0.0046 0.5477 0.5477 0.5879 0.5879 0.5545 0.3569 0.3569 0.1293 0.1293 0.4509 0.1739 0.1964 0.2028 0.2028 0.4019 0.3715 0.3494 0.3494 0.3407 0.3283 0.2609 0.2609 0.2761 0.2761 0.3014 0.3014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.23588896 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402540.39677125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47440028 PAW double counting = 61720.49066946 -60099.21824133 entropy T*S EENTRO = 0.00047200 eigenvalues EBANDS = -2448.89579970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22695442 eV energy without entropy = -417.22742642 energy(sigma->0) = -417.22711175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 162) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6488 total energy-change (2. order) :-0.7104816E-04 (-0.1150918E-05) number of electron 674.0000010 magnetization -0.0128349 augmentation part 200.1793357 magnetization -0.0105620 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.419852 electrons x Angstroem Tr[quadrupol] -14400.335305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005157 eV added-field ion interaction -24.818416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19696E-02 rms(broyden)= 0.19683E-02 rms(prec ) = 0.24697E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9373 7.1247 3.9969 3.2031 2.7328 1.8036 1.8036 1.7104 1.4235 1.1970 1.1196 1.0371 1.0371 0.8985 0.8985 0.0001 0.6585 0.5691 0.5691 0.5813 0.5813 0.0993 0.4885 0.3562 0.3562 0.1606 0.4029 0.3980 0.1751 0.2038 0.2038 0.2167 0.3717 0.3312 0.3312 0.3413 0.3215 0.3019 0.2993 0.2627 0.2627 0.2745 0.2614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.82869844 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402540.46848842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47456139 PAW double counting = 61720.45938418 -60099.18705041 entropy T*S EENTRO = 0.00044669 eigenvalues EBANDS = -2432.41700450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22702547 eV energy without entropy = -417.22747215 energy(sigma->0) = -417.22717436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 163) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6462 total energy-change (2. order) :-0.2139361E-03 (-0.5931977E-06) number of electron 674.0000010 magnetization -0.0119104 augmentation part 200.1796117 magnetization -0.0098594 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.420607 electrons x Angstroem Tr[quadrupol] -14400.849195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005175 eV added-field ion interaction -14.823638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23931E-02 rms(broyden)= 0.23928E-02 rms(prec ) = 0.33357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9561 7.2174 4.4404 3.2287 2.7429 1.9585 1.9585 1.6591 1.4373 1.4373 1.1893 1.1003 1.1003 0.8497 0.7527 0.7031 0.6051 0.6051 0.0000 0.5836 0.5836 0.4084 0.4084 0.0973 0.5069 0.1547 0.4334 0.1793 0.1880 0.2021 0.3958 0.3958 0.2296 0.3688 0.3401 0.3401 0.3233 0.3233 0.3046 0.2996 0.2743 0.2576 0.2648 0.2621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.82345773 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402540.66147763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47512987 PAW double counting = 61720.40600545 -60099.13339907 entropy T*S EENTRO = 0.00044238 eigenvalues EBANDS = -2442.21982530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22723940 eV energy without entropy = -417.22768178 energy(sigma->0) = -417.22738686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 164) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5783 total energy-change (2. order) :-0.2581217E-03 (-0.5557886E-06) number of electron 674.0000010 magnetization -0.0077174 augmentation part 200.1798522 magnetization -0.0056682 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.422193 electrons x Angstroem Tr[quadrupol] -14401.038447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005215 eV added-field ion interaction -11.100545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26704E-02 rms(broyden)= 0.26702E-02 rms(prec ) = 0.38991E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9798 7.9571 4.6073 3.2409 2.9832 1.8647 1.8647 1.6353 1.5775 1.5775 1.2350 1.1230 1.1230 0.9017 0.7513 0.7513 0.0001 0.6815 0.6815 0.4393 0.4393 0.5779 0.5779 0.5677 0.0978 0.1566 0.4353 0.1802 0.1872 0.2031 0.4033 0.3931 0.2152 0.3809 0.3463 0.3463 0.3255 0.3255 0.3165 0.2974 0.2974 0.2569 0.2569 0.2659 0.2659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.54651108 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402540.58177844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47538095 PAW double counting = 61720.15300377 -60098.87966862 entropy T*S EENTRO = 0.00043658 eigenvalues EBANDS = -2446.02381001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22749752 eV energy without entropy = -417.22793410 energy(sigma->0) = -417.22764305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 165) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5777 total energy-change (2. order) :-0.2005034E-03 (-0.5090763E-06) number of electron 674.0000010 magnetization -0.0071500 augmentation part 200.1802499 magnetization -0.0058621 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.423530 electrons x Angstroem Tr[quadrupol] -14401.034193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005248 eV added-field ion interaction -11.135683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27381E-02 rms(broyden)= 0.27379E-02 rms(prec ) = 0.40035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9279 7.4626 3.8258 3.2341 2.3566 1.8945 1.7709 1.2991 1.0624 1.0624 1.1229 1.1229 0.8665 0.0001 0.6755 0.6755 0.5872 0.5872 0.4862 0.4862 0.5701 0.5375 0.0933 0.4513 0.3946 0.3946 0.1711 0.1817 0.2053 0.2053 0.3736 0.3487 0.3487 0.2909 0.2909 0.3186 0.3079 0.2765 0.2634 0.2617 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.51134046 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402540.45692002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47553633 PAW double counting = 61720.08587611 -60098.81229003 entropy T*S EENTRO = 0.00043995 eigenvalues EBANDS = -2446.11410801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22769803 eV energy without entropy = -417.22813798 energy(sigma->0) = -417.22784468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 166) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6036 total energy-change (2. order) :-0.5931084E-04 (-0.3981772E-06) number of electron 674.0000010 magnetization -0.0044179 augmentation part 200.1804642 magnetization -0.0034084 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.423568 electrons x Angstroem Tr[quadrupol] -14400.902311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005249 eV added-field ion interaction -13.664224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14997E-02 rms(broyden)= 0.14993E-02 rms(prec ) = 0.20138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9484 7.9027 4.0792 3.5472 2.3586 1.8866 1.8866 1.3782 1.1766 1.1766 1.1582 1.0838 0.8579 0.7123 0.7123 0.0007 0.6089 0.5444 0.5444 0.4731 0.4731 0.5274 0.0910 0.4811 0.4244 0.3944 0.3944 0.1720 0.1827 0.1827 0.2138 0.3641 0.2278 0.3491 0.3336 0.3185 0.3006 0.3006 0.2561 0.2608 0.2757 0.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.98279875 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402540.32263699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47567440 PAW double counting = 61719.83974173 -60098.56574633 entropy T*S EENTRO = 0.00044038 eigenvalues EBANDS = -2443.72045643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22775734 eV energy without entropy = -417.22819771 energy(sigma->0) = -417.22790413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 167) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3778 total energy-change (2. order) :-0.4012974E-04 (-0.9169835E-07) number of electron 674.0000010 magnetization -0.0030798 augmentation part 200.1805363 magnetization -0.0025503 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.423885 electrons x Angstroem Tr[quadrupol] -14400.839531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005256 eV added-field ion interaction -14.939163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10884E-02 rms(broyden)= 0.10878E-02 rms(prec ) = 0.14651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9635 8.4416 3.9655 3.9655 2.3468 1.9443 1.9443 1.3111 1.1734 1.1734 1.1242 1.1242 0.8630 0.7480 0.7480 0.7122 0.0001 0.5631 0.5631 0.5656 0.4921 0.4921 0.0923 0.5149 0.4438 0.3994 0.3994 0.1737 0.1831 0.1831 0.2169 0.2169 0.3727 0.3641 0.3396 0.3313 0.3179 0.3048 0.2536 0.2602 0.2884 0.2785 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.70785154 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402540.34951850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47565222 PAW double counting = 61719.93689892 -60098.66288628 entropy T*S EENTRO = 0.00044210 eigenvalues EBANDS = -2442.41866463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22779747 eV energy without entropy = -417.22823956 energy(sigma->0) = -417.22794483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 168) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3701 total energy-change (2. order) :-0.7575232E-05 (-0.6535984E-07) number of electron 674.0000010 magnetization -0.0030798 augmentation part 200.1805363 magnetization -0.0025503 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.423881 electrons x Angstroem Tr[quadrupol] -14400.776903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005256 eV added-field ion interaction -16.203704 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.44331101 Ewald energy TEWEN = 352549.13179385 -Hartree energ DENC = -402540.37620748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47556416 PAW double counting = 61719.98348744 -60098.70948201 entropy T*S EENTRO = 0.00044518 eigenvalues EBANDS = -2441.12735052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22780504 eV energy without entropy = -417.22825023 energy(sigma->0) = -417.22795344 -------------------------------------------------------------------------------------------------------- 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 -73.6920 2 -73.6789 3 -73.6870 4 -73.6824 5 -73.6967 6 -73.6909 7 -73.6916 8 -73.6938 9 -73.6855 10 -73.6811 11 -73.6866 12 -73.6717 13 -73.6832 14 -73.6673 15 -73.6970 16 -73.6916 17 -74.1985 18 -74.2157 19 -74.2066 20 -74.2012 21 -74.1905 22 -74.2066 23 -74.2067 24 -74.2251 25 -74.2111 26 -74.2004 27 -74.1981 28 -74.1962 29 -74.2050 30 -74.2013 31 -74.1974 32 -74.2194 33 -74.2642 34 -74.1957 35 -74.2318 36 -74.2083 37 -74.1838 38 -74.1903 39 -74.1988 40 -74.1879 41 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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) -37.70586 E6 (eV) : -19.9352 E8 (eV) : -17.7707 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65227 1353.65227 1353.65227 Ewald 388219.06854387517.72175************ -403.83447 -81.04120 46.21304 Hartree398512.18509397925.12831************ -252.71387 -44.58457 84.35451 E(xc) -2990.61771 -2990.98262 -3010.35171 -0.55198 -0.13817 -0.17841 Local ************************804888.47685 635.13848 125.34766 -127.75744 n-local 306.62402 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-.334E+01 0.123E-02 0.823E-03 0.542E-02 ----------------------------------------------------------------------------------------------- -.471E+02 0.107E+02 -.747E+01 -.853E-12 0.568E-13 0.377E-10 0.471E+02 -.107E+02 0.888E+01 0.355E-02 -.410E-02 -.139E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00595 6.36811 0.01813 0.005006 -0.001090 -0.012139 9.62162 8.76757 0.01145 0.002524 -0.002578 -0.000828 8.23692 6.36834 0.01586 -0.006120 -0.004667 -0.036372 6.84814 8.76935 0.01665 -0.004279 -0.002656 -0.022653 12.39222 3.96589 0.02096 0.005441 -0.008689 -0.017435 11.00907 1.56410 0.02753 -0.003629 -0.004647 -0.014385 9.62249 3.96556 0.01897 -0.000570 -0.007030 -0.027546 2.69520 1.56787 0.02532 -0.002880 0.002812 -0.010653 15.16229 8.76764 0.01958 0.002959 -0.000957 -0.015528 13.77469 6.36769 0.01388 0.001607 0.000383 -0.012159 12.39133 8.76590 0.01759 0.002064 -0.004498 -0.000256 5.46118 6.36813 0.00972 -0.002584 -0.002285 -0.026633 8.23440 1.56162 0.02335 0.001560 -0.004459 -0.012675 6.85003 3.96377 0.01418 -0.002869 -0.003254 -0.016782 5.46278 1.56481 0.02870 0.004556 -0.003112 0.005265 4.07666 3.96384 0.02276 0.000072 -0.001490 -0.013731 12.39270 7.16375 2.31626 0.002264 -0.000887 0.006007 11.01161 4.76194 2.31270 0.005397 0.001698 -0.022454 9.62517 7.16652 2.31084 -0.001656 0.009243 -0.018684 13.78010 4.76316 2.31223 0.014526 0.005090 0.004380 11.00967 9.56298 2.31947 0.000126 0.002435 0.009071 4.09053 2.36869 2.33713 0.002339 0.013349 0.003954 8.24176 9.57192 2.30894 0.002450 0.011443 -0.004389 12.40565 2.36515 2.32402 0.008087 0.005990 -0.005792 8.23918 4.76026 2.30275 0.008178 0.014006 -0.034442 6.84922 7.16597 2.29732 0.006150 0.011201 -0.024765 5.46647 4.76112 2.30364 -0.004356 0.008096 0.008029 15.16233 7.16308 2.30473 0.005175 0.000999 -0.004096 9.62388 2.36039 2.31472 0.008427 0.000402 -0.025965 13.77672 9.56460 2.32164 0.006886 0.001770 -0.010284 6.85038 2.36399 2.32209 -0.003699 0.002417 -0.006957 16.55232 9.56746 2.31972 0.004270 0.004375 -0.013071 5.47454 3.16755 4.59604 0.028170 0.035350 0.015098 4.07501 5.56182 4.55162 0.021464 0.007593 -0.002335 2.70199 3.16205 4.59233 0.030330 0.018732 0.000887 12.39253 5.55649 4.57227 0.005900 0.007754 -0.023539 6.84730 0.76012 4.58699 0.008147 0.013710 -0.022451 11.00841 7.96311 4.58039 0.007392 0.018703 -0.029268 4.08168 0.76595 4.58616 0.003271 0.011573 -0.018473 13.78125 7.96980 4.57070 0.007342 -0.002818 -0.014418 9.63367 5.56066 4.55649 0.003226 0.017536 -0.057011 8.24828 3.15337 4.55709 -0.013378 0.029467 -0.033316 6.86049 5.57133 4.53258 0.006216 -0.006693 0.003126 11.02426 3.14652 4.56648 0.000200 0.023730 -0.044453 8.23586 7.98850 4.54746 0.004217 0.004235 -0.036943 1.31354 0.76863 4.58552 0.009104 0.005830 -0.027634 5.46578 7.97926 4.55511 0.004036 -0.005003 -0.028150 9.62625 0.76233 4.58348 0.003917 0.010928 -0.035447 6.84389 3.96034 6.81312 0.034899 -0.007039 0.049516 5.45755 1.54773 6.89406 0.011609 0.016462 0.000769 4.05193 3.97698 6.87968 0.042813 0.022809 0.067405 8.23910 1.55170 6.87406 0.021671 0.023398 -0.013054 5.46961 6.39520 6.79269 0.026062 0.000360 0.037683 15.16384 8.76694 6.88479 0.012914 0.016799 -0.019860 13.76718 6.37603 6.84617 0.018113 0.012097 0.027812 12.39379 8.76299 6.88761 0.009301 0.018875 -0.006867 2.69112 1.55915 6.89602 0.014397 0.014696 -0.004480 12.39295 3.96053 6.88440 0.011236 0.019763 -0.022260 11.01156 1.55629 6.89081 0.000241 0.020887 -0.019845 9.66209 3.95809 6.82187 0.000683 0.027610 -0.029656 9.62862 8.77452 6.88350 -0.002266 0.001765 -0.027974 8.27160 6.41053 6.79660 -0.010124 -0.019458 0.033988 6.85578 8.77503 6.87828 0.009179 -0.001906 -0.039566 11.01611 6.36661 6.88260 0.002080 0.016264 -0.042462 8.22706 3.84499 9.25667 0.145866 -0.218542 -0.061340 8.02415 5.32572 8.86289 -0.338012 -0.190592 -0.053379 5.55969 4.76446 9.41984 -0.098434 0.060319 0.006144 4.63273 5.99857 9.36139 -0.106448 -0.102931 -0.041533 7.51565 4.48149 9.04483 -0.234397 0.266301 0.012379 4.60989 5.01965 9.41419 0.100503 -0.108184 0.127785 8.75998 3.86160 11.24950 -0.495593 -0.181421 0.569015 6.64878 5.09382 11.75406 -0.113775 0.167615 0.172974 7.41087 3.87075 11.82455 0.740504 -0.109983 0.005105 ----------------------------------------------------------------------------------- total drift: 0.000342 0.000329 0.014182 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.9336631059 eV energy without entropy= -454.9341082907 energy(sigma->0) = -454.93381150 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.215 7.202 7.792 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.202 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.203 7.791 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.204 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.203 7.792 15 0.375 0.215 7.201 7.791 16 0.376 0.214 7.201 7.791 17 0.365 0.273 7.198 7.835 18 0.366 0.274 7.197 7.837 19 0.366 0.273 7.197 7.836 20 0.366 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.198 7.837 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.275 7.197 7.838 26 0.366 0.274 7.199 7.838 27 0.365 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.274 7.198 7.838 30 0.365 0.272 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.273 7.195 7.834 33 0.367 0.277 7.187 7.832 34 0.366 0.273 7.200 7.839 35 0.366 0.275 7.193 7.834 36 0.365 0.273 7.198 7.836 37 0.364 0.272 7.200 7.836 38 0.364 0.271 7.199 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.836 41 0.367 0.275 7.198 7.840 42 0.367 0.275 7.199 7.841 43 0.368 0.276 7.200 7.843 44 0.367 0.275 7.199 7.841 45 0.367 0.274 7.202 7.843 46 0.366 0.274 7.198 7.838 47 0.367 0.275 7.198 7.839 48 0.365 0.273 7.199 7.838 49 0.360 0.229 7.198 7.787 50 0.374 0.212 7.210 7.795 51 0.361 0.212 7.206 7.779 52 0.375 0.214 7.209 7.798 53 0.376 0.219 7.217 7.812 54 0.375 0.215 7.203 7.794 55 0.377 0.217 7.206 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.214 7.204 7.793 58 0.376 0.216 7.203 7.795 59 0.375 0.215 7.203 7.793 60 0.378 0.218 7.217 7.813 61 0.377 0.218 7.199 7.794 62 0.384 0.223 7.220 7.827 63 0.376 0.216 7.202 7.794 64 0.376 0.216 7.203 7.795 65 1.165 0.646 0.360 2.171 66 1.137 0.628 0.338 2.103 67 1.167 0.647 0.348 2.162 68 1.174 0.627 0.348 2.150 69 0.148 0.640 0.000 0.788 70 0.148 0.637 0.000 0.785 71 0.155 0.622 0.000 0.777 72 0.156 0.622 0.000 0.778 73 0.522 0.698 0.108 1.328 -------------------------------------------------- tot 29.47 21.42 462.37 513.26 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.000 0.000 2 0.000 -0.000 0.000 0.000 3 0.000 -0.000 0.000 0.000 4 0.000 -0.000 0.000 0.000 5 0.000 -0.000 0.000 0.000 6 0.000 -0.000 0.000 0.000 7 0.000 -0.000 0.000 0.000 8 0.000 -0.000 0.000 0.000 9 0.000 -0.000 0.000 0.000 10 0.000 -0.000 0.000 0.000 11 0.000 -0.000 0.000 0.000 12 0.000 -0.000 0.000 0.000 13 0.000 -0.000 0.000 0.000 14 0.000 -0.000 0.000 0.000 15 0.000 -0.000 0.000 0.000 16 0.000 -0.000 0.000 0.000 17 0.000 0.000 0.000 0.000 18 0.000 0.000 0.000 0.000 19 0.000 0.000 0.000 0.000 20 0.000 0.000 0.000 0.000 21 0.000 0.000 0.000 0.000 22 0.000 0.000 0.000 0.000 23 0.000 0.000 0.000 0.000 24 0.000 0.000 -0.000 -0.000 25 0.000 0.000 0.000 0.000 26 0.000 0.000 -0.000 -0.000 27 0.000 0.000 0.000 0.000 28 0.000 0.000 -0.000 -0.000 29 0.000 0.000 0.000 0.000 30 0.000 0.000 0.000 0.000 31 0.000 0.000 0.000 0.000 32 0.000 0.000 -0.000 0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 -0.000 0.000 0.000 35 -0.000 -0.000 -0.000 -0.000 36 0.000 0.000 0.000 0.000 37 -0.000 0.000 0.000 0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 -0.000 -0.000 -0.000 40 -0.000 -0.000 -0.000 -0.000 41 0.000 -0.000 0.000 0.000 42 0.000 0.000 -0.000 0.000 43 0.000 -0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 -0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 -0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 -0.000 -0.000 -0.000 50 -0.000 -0.000 -0.000 -0.000 51 -0.000 -0.000 -0.000 -0.000 52 -0.000 -0.000 0.000 -0.000 53 -0.000 -0.000 -0.000 -0.000 54 -0.000 -0.000 -0.000 -0.000 55 -0.000 -0.000 0.000 -0.000 56 -0.000 -0.000 0.000 -0.000 57 -0.000 -0.000 -0.000 -0.000 58 -0.000 -0.000 -0.000 -0.000 59 -0.000 -0.000 -0.000 -0.000 60 -0.000 -0.000 0.000 -0.000 61 -0.000 -0.000 -0.000 -0.000 62 -0.000 -0.000 0.000 -0.000 63 -0.000 -0.000 -0.000 -0.000 64 -0.000 -0.000 0.000 0.000 65 -0.000 -0.000 -0.000 -0.000 66 -0.000 -0.000 -0.000 -0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 0.000 0.000 -0.000 69 -0.000 -0.000 0.000 -0.000 70 0.000 0.000 0.000 0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 0.000 0.000 0.000 -------------------------------------------------- tot -0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 14341.521 User time (sec): 11994.632 System time (sec): 2346.890 Elapsed time (sec): 14352.901 Maximum memory used (kb): 218224. Average memory used (kb): N/A Minor page faults: 786912 Major page faults: 7 Voluntary context switches: 6359