vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 21:11:36 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 10 2.77 1 2.77 18 2.79 20 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80 32 2.80 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 28 2.77 30 2.77 18 2.77 20 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 25 2.77 29 2.77 44 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.75 24 2.77 36 2.77 18 2.77 28 2.77 22 2.77 27 2.77 17 2.77 35 2.78 16 2.79 5 2.79 10 2.80 21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 17 2.77 37 2.77 39 2.77 31 2.77 22 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 27 2.76 31 2.76 33 2.76 35 2.76 39 2.77 20 2.77 23 2.77 24 2.77 21 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 47 2.77 19 2.78 25 2.78 23 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77 33 2.79 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 47 2.77 40 2.77 26 2.77 30 2.77 32 2.77 27 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 48 2.78 24 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 22 2.76 33 2.77 27 2.77 30 2.77 25 2.77 21 2.77 29 2.77 37 2.77 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.75 48 2.77 26 2.77 29 2.77 46 2.77 28 2.77 30 2.77 23 2.78 24 2.78 6 2.80 9 2.80 4 2.80 33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 35 2.77 42 2.77 27 2.79 51 2.80 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78 47 2.78 43 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 22 2.76 39 2.77 34 2.77 44 2.77 24 2.77 46 2.77 36 2.77 33 2.77 51 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 44 2.77 35 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 39 2.77 33 2.77 38 2.77 30 2.77 21 2.77 42 2.77 31 2.77 48 2.78 52 2.80 56 2.80 50 2.80 38 0.578 0.829 0.158- 21 2.77 41 2.77 37 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 21 2.77 33 2.77 38 2.77 23 2.78 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 36 2.76 19 2.76 62 2.76 25 2.77 38 2.77 43 2.77 42 2.77 44 2.78 60 2.79 45 2.80 64 2.82 42 0.579 0.329 0.157- 29 2.75 31 2.76 48 2.77 25 2.77 37 2.77 44 2.77 33 2.77 41 2.77 43 2.78 49 2.79 60 2.79 52 2.82 43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 42 2.78 34 2.78 45 2.78 53 2.78 62 2.79 49 2.80 44 0.830 0.328 0.157- 24 2.75 46 2.75 29 2.76 48 2.77 35 2.77 36 2.77 60 2.77 42 2.77 18 2.77 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.75 39 2.76 19 2.76 62 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.82 46 0.078 0.079 0.158- 44 2.75 45 2.75 35 2.77 32 2.77 39 2.77 24 2.77 47 2.77 48 2.77 23 2.78 63 2.80 57 2.80 59 2.81 47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 45 2.77 46 2.77 28 2.77 40 2.77 26 2.77 43 2.78 34 2.78 63 2.81 54 2.82 48 0.828 0.079 0.158- 47 2.76 42 2.77 44 2.77 32 2.77 40 2.77 46 2.77 30 2.77 37 2.78 29 2.78 52 2.80 54 2.80 59 2.80 49 0.412 0.412 0.235- 66 2.72 33 2.76 52 2.78 50 2.78 42 2.79 53 2.79 51 2.79 60 2.80 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80 33 2.81 51 0.159 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80 34 2.81 52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.80 37 2.80 42 2.82 53 0.161 0.664 0.235- 47 2.75 54 2.76 63 2.76 68 2.77 34 2.78 43 2.78 49 2.79 55 2.79 62 2.79 51 2.79 54 0.911 0.912 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 64 2.77 61 2.77 52 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 50 2.77 51 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.76 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.80 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.79 41 2.79 42 2.79 49 2.80 62 2.80 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.234- 66 2.25 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79 60 2.80 49 2.81 63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.540 0.405 0.320- 69 0.99 66 1.55 66 0.452 0.557 0.303- 69 0.95 65 1.55 62 2.25 49 2.72 67 0.251 0.503 0.327- 70 0.97 68 1.54 68 0.105 0.634 0.325- 70 0.97 67 1.54 53 2.77 69 0.443 0.484 0.317- 66 0.95 65 0.99 70 0.152 0.533 0.322- 68 0.97 67 0.97 71 0.596 0.385 0.382- 72 0.333 0.516 0.398- 73 0.475 0.407 0.408- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660951830 0.663118630 0.000618930 0.411157630 0.913051100 0.000459770 0.411104700 0.663140270 0.000513470 0.160872960 0.913178540 0.000683590 0.911030530 0.412923930 0.000669580 0.911314650 0.162758360 0.000961950 0.661231290 0.412892990 0.000645170 0.161206940 0.163168100 0.000802690 0.910927940 0.913057690 0.000828020 0.910678550 0.663181050 0.000492860 0.660990210 0.912905330 0.000689020 0.160856980 0.663125790 0.000382860 0.661205600 0.162634110 0.000831060 0.411262970 0.412774480 0.000536520 0.411146310 0.162861220 0.000956340 0.161113490 0.412811130 0.000641240 0.744578270 0.745955200 0.079762920 0.745034910 0.495727100 0.079603760 0.494684120 0.746320310 0.079536330 0.994700320 0.495954760 0.079507310 0.494805770 0.995879500 0.079918030 0.245190350 0.246466910 0.080173430 0.244715110 0.996685590 0.079549470 0.995388710 0.246004000 0.079952850 0.494903440 0.495837450 0.079310240 0.244452970 0.746144060 0.079289520 0.244785040 0.495806900 0.079338840 0.994555830 0.745845930 0.079512660 0.745027010 0.245592320 0.079744020 0.744495830 0.995939270 0.079974730 0.494676470 0.245988560 0.079903690 0.994808650 0.995847400 0.080064560 0.328630110 0.329269440 0.157836010 0.077937970 0.578849460 0.156719860 0.078624680 0.328968190 0.157804210 0.828179730 0.578490080 0.157287620 0.578044700 0.079042860 0.157862410 0.578054530 0.829199660 0.157622570 0.328030700 0.079529350 0.157787860 0.827891890 0.829642930 0.157419510 0.579005710 0.578909420 0.156828460 0.579168590 0.328540290 0.157020190 0.328517000 0.579373650 0.156359470 0.829671570 0.327765200 0.157290400 0.326989360 0.831280990 0.156671620 0.078208070 0.079419280 0.157813120 0.077888970 0.829639700 0.157291400 0.828427570 0.078955430 0.157827400 0.411715960 0.411967070 0.235303980 0.411656640 0.161176730 0.237161650 0.159437660 0.412770420 0.236341080 0.662028380 0.161676620 0.236798270 0.160939070 0.663973230 0.234601400 0.911128970 0.912475090 0.237044460 0.909701420 0.663274750 0.235620750 0.661320990 0.912397350 0.237031330 0.161371160 0.161806610 0.237161030 0.911200800 0.412092130 0.236764920 0.911739410 0.161830210 0.237155820 0.663886260 0.411923730 0.235388970 0.411372480 0.913048170 0.236799820 0.412024570 0.665624860 0.234334500 0.161488990 0.912985960 0.236769600 0.661673360 0.662621950 0.236709070 0.539713900 0.404957340 0.319505880 0.451888540 0.557469930 0.302996980 0.250516420 0.502758650 0.326625530 0.104751820 0.633904250 0.325296690 0.443047590 0.483832590 0.316533460 0.152389070 0.533150490 0.321943310 0.595922690 0.385412520 0.382488520 0.333305080 0.516126010 0.398281000 0.474816350 0.406608860 0.407825820 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66095183 0.66311863 0.00061893 0.41115763 0.91305110 0.00045977 0.41110470 0.66314027 0.00051347 0.16087296 0.91317854 0.00068359 0.91103053 0.41292393 0.00066958 0.91131465 0.16275836 0.00096195 0.66123129 0.41289299 0.00064517 0.16120694 0.16316810 0.00080269 0.91092794 0.91305769 0.00082802 0.91067855 0.66318105 0.00049286 0.66099021 0.91290533 0.00068902 0.16085698 0.66312579 0.00038286 0.66120560 0.16263411 0.00083106 0.41126297 0.41277448 0.00053652 0.41114631 0.16286122 0.00095634 0.16111349 0.41281113 0.00064124 0.74457827 0.74595520 0.07976292 0.74503491 0.49572710 0.07960376 0.49468412 0.74632031 0.07953633 0.99470032 0.49595476 0.07950731 0.49480577 0.99587950 0.07991803 0.24519035 0.24646691 0.08017343 0.24471511 0.99668559 0.07954947 0.99538871 0.24600400 0.07995285 0.49490344 0.49583745 0.07931024 0.24445297 0.74614406 0.07928952 0.24478504 0.49580690 0.07933884 0.99455583 0.74584593 0.07951266 0.74502701 0.24559232 0.07974402 0.74449583 0.99593927 0.07997473 0.49467647 0.24598856 0.07990369 0.99480865 0.99584740 0.08006456 0.32863011 0.32926944 0.15783601 0.07793797 0.57884946 0.15671986 0.07862468 0.32896819 0.15780421 0.82817973 0.57849008 0.15728762 0.57804470 0.07904286 0.15786241 0.57805453 0.82919966 0.15762257 0.32803070 0.07952935 0.15778786 0.82789189 0.82964293 0.15741951 0.57900571 0.57890942 0.15682846 0.57916859 0.32854029 0.15702019 0.32851700 0.57937365 0.15635947 0.82967157 0.32776520 0.15729040 0.32698936 0.83128099 0.15667162 0.07820807 0.07941928 0.15781312 0.07788897 0.82963970 0.15729140 0.82842757 0.07895543 0.15782740 0.41171596 0.41196707 0.23530398 0.41165664 0.16117673 0.23716165 0.15943766 0.41277042 0.23634108 0.66202838 0.16167662 0.23679827 0.16093907 0.66397323 0.23460140 0.91112897 0.91247509 0.23704446 0.90970142 0.66327475 0.23562075 0.66132099 0.91239735 0.23703133 0.16137116 0.16180661 0.23716103 0.91120080 0.41209213 0.23676492 0.91173941 0.16183021 0.23715582 0.66388626 0.41192373 0.23538897 0.41137248 0.91304817 0.23679982 0.41202457 0.66562486 0.23433450 0.16148899 0.91298596 0.23676960 0.66167336 0.66262195 0.23670907 0.53971390 0.40495734 0.31950588 0.45188854 0.55746993 0.30299698 0.25051642 0.50275865 0.32662553 0.10475182 0.63390425 0.32529669 0.44304759 0.48383259 0.31653346 0.15238907 0.53315049 0.32194331 0.59592269 0.38541252 0.38248852 0.33330508 0.51612601 0.39828100 0.47481635 0.40660886 0.40782582 position of ions in cartesian coordinates (Angst): 11.00387082 6.36695773 0.01798141 9.61991569 8.76669346 0.01335743 8.23396084 6.36716551 0.01491754 6.84574124 8.76791708 0.01985994 12.38952651 3.96470419 0.01945291 11.00589637 1.56273033 0.02794697 9.61985601 3.96440711 0.01874374 2.69179918 1.56666447 0.02332008 15.16085526 8.76675674 0.02405598 13.77291181 6.36755706 0.01431877 12.38897625 8.76529385 0.02001769 5.45940933 6.36702648 0.01112301 8.23227377 1.56153734 0.02414430 6.84782550 3.96326924 0.01558720 5.46115061 1.56371795 0.02778398 4.07464660 3.96362113 0.01862957 12.39022906 7.16231608 2.31730519 11.00816499 4.75974184 2.31268120 9.62170178 7.16582170 2.31072220 13.77744224 4.76192773 2.30987910 11.00646922 9.56197337 2.32181151 4.08467752 2.36646103 2.32923149 8.23820781 9.56971307 2.31110395 12.39948498 2.36201639 2.32282311 8.23559432 4.76080137 2.30415374 6.84643721 7.16412943 2.30355177 5.46238748 4.76050805 2.30498464 15.16109933 7.16126692 2.31003453 9.62146793 2.35806362 2.31675609 13.77508908 9.56254725 2.32345878 6.84805327 2.36186814 2.32139489 16.54977280 9.56166516 2.32606855 5.46877735 3.16149255 4.58551673 4.07291306 5.55784422 4.55308988 2.69532239 3.15860008 4.58459287 12.38877561 5.55439362 4.56958468 6.84689340 0.75893291 4.58628372 11.00545859 7.96159080 4.57931579 4.07771022 0.76360396 4.58411786 13.77783745 7.96584687 4.57341640 9.62853296 5.55841993 4.55624498 8.24243021 3.15449159 4.56181520 6.85396332 5.56287725 4.54261969 11.01543482 3.14704953 4.56966545 8.23346211 7.98157477 4.55168840 1.30734174 0.76254712 4.58485172 5.46261279 7.96581586 4.56969450 9.62237837 0.75809344 4.58526659 6.84837191 3.95551686 6.83614809 5.45747070 1.54754426 6.89011788 4.05584117 3.96323025 6.86627834 8.23608805 1.55234397 6.87956082 5.46501719 6.37516320 6.81573644 15.15985445 8.76116288 6.88671323 13.76259789 6.36845672 6.84535102 12.38982761 8.76041646 6.88633177 2.68607252 1.55359207 6.89009987 12.38680324 3.95671763 6.87859192 11.00546048 1.55381867 6.88994851 9.64391835 3.95510073 6.83861725 9.62228147 8.76666533 6.87960585 8.25793254 6.39102139 6.80798236 6.85150355 8.76606802 6.87872788 11.00911703 6.36218884 6.87696934 8.22861409 3.88821268 9.28241635 8.10034899 5.35256788 8.80279299 5.56446739 4.82725553 9.48925935 4.67538895 6.08645479 9.45065334 7.59412540 4.64553627 9.19606038 4.64501498 5.11906389 9.35322957 8.74344956 3.70055238 11.11221393 6.55643820 4.95560272 11.57102356 7.51825661 3.90406981 11.84832360 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4620 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4225829E+04 (-0.2538559E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14409.304225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005132 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741338 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -403246.04120660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73268421 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00067998 eigenvalues EBANDS = 2466.57681580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.82857521 eV energy without entropy = 4225.82789523 energy(sigma->0) = 4225.82834855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4329714E+04 (-0.3927994E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14409.304225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005132 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741338 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -403246.04120660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73268421 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00394808 eigenvalues EBANDS = -1863.13219812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.88506677 eV energy without entropy = -103.88111869 energy(sigma->0) = -103.88375074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3231544E+03 (-0.3019325E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14409.304225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005132 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741338 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -403246.04120660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73268421 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01021251 eigenvalues EBANDS = -2186.30076920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.03947726 eV energy without entropy = -427.04968977 energy(sigma->0) = -427.04288143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.8469772E+01 (-0.8370826E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14409.304225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005132 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741338 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -403246.04120660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73268421 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01107709 eigenvalues EBANDS = -2194.77140532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.50924879 eV energy without entropy = -435.52032588 energy(sigma->0) = -435.51294115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.2909477E+00 (-0.2902082E+00) number of electron 674.0000009 magnetization 69.8713890 augmentation part 188.3473568 magnetization 53.6368780 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14409.304225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99718E+01 rms(broyden)= 0.99714E+01 rms(prec ) = 0.10048E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741338 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -403246.04120660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73268421 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01115007 eigenvalues EBANDS = -2195.06242595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.80019645 eV energy without entropy = -435.81134652 energy(sigma->0) = -435.80391314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9708 total energy-change (2. order) : 0.4629410E+02 (-0.1117213E+02) number of electron 674.0000009 magnetization 67.2301005 augmentation part 199.4392937 magnetization 50.5134126 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.851105 electrons x Angstroem Tr[quadrupol] -14396.116668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021192 eV added-field ion interaction 9.695536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73495E+01 rms(broyden)= 0.73489E+01 rms(prec ) = 0.79124E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8916 0.8916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.32662615 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402406.78518099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28581670 PAW double counting = 52094.52833702 -50386.50093597 entropy T*S EENTRO = 0.00828692 eigenvalues EBANDS = -2912.41930900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.50609443 eV energy without entropy = -389.51438135 energy(sigma->0) = -389.50885673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11371 total energy-change (2. order) :-0.4318097E+03 (-0.4595769E+02) number of electron 674.0000008 magnetization 65.7464076 augmentation part 181.1078524 magnetization 46.0576889 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.650477 electrons x Angstroem Tr[quadrupol] -14402.261370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.293908 eV added-field ion interaction -353.554511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15155E+02 rms(broyden)= 0.15155E+02 rms(prec ) = 0.20505E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5937 1.0460 0.1414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 998.80386242 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -403214.84265873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.97347952 PAW double counting = 55909.37948376 -54233.10282098 entropy T*S EENTRO = -0.00255961 eigenvalues EBANDS = -2132.57485252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -821.31580139 eV energy without entropy = -821.31324178 energy(sigma->0) = -821.31494818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10008 total energy-change (2. order) : 0.3242032E+03 (-0.1148842E+02) number of electron 674.0000010 magnetization 62.8744068 augmentation part 195.6412522 magnetization 50.8640550 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.153969 electrons x Angstroem Tr[quadrupol] -14411.011904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.135730 eV added-field ion interaction 95.230085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91647E+01 rms(broyden)= 0.91644E+01 rms(prec ) = 0.10279E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6182 1.3770 0.3181 0.1595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1448.74663634 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402963.86748083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.56196799 PAW double counting = 57842.00522691 -56190.04609485 entropy T*S EENTRO = -0.00825485 eigenvalues EBANDS = -2484.55490376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.11263830 eV energy without entropy = -497.10438345 energy(sigma->0) = -497.10988668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) : 0.7259108E+02 (-0.6629684E+01) number of electron 674.0000009 magnetization 60.0628293 augmentation part 199.6239315 magnetization 50.0684279 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.536569 electrons x Angstroem Tr[quadrupol] -14388.744508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008423 eV added-field ion interaction -18.919743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60560E+01 rms(broyden)= 0.60557E+01 rms(prec ) = 0.82572E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7135 1.6905 0.6767 0.3676 0.1191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.72411615 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402338.23343115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.16966782 PAW double counting = 60680.00542242 -59058.59010909 entropy T*S EENTRO = -0.00183880 eigenvalues EBANDS = -2897.64564705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.52155496 eV energy without entropy = -424.51971616 energy(sigma->0) = -424.52094202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10299 total energy-change (2. order) : 0.4370940E+02 (-0.3927635E+01) number of electron 674.0000009 magnetization 58.0544456 augmentation part 200.1526220 magnetization 43.2695563 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -2.197843 electrons x Angstroem Tr[quadrupol] -14416.538065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.141316 eV added-field ion interaction -103.727337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36822E+01 rms(broyden)= 0.36821E+01 rms(prec ) = 0.52843E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7137 1.8174 0.6395 0.6395 0.3504 0.1218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1249.78362832 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402998.32626656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.49579763 PAW double counting = 61237.62952487 -59609.99002183 entropy T*S EENTRO = -0.01019675 eigenvalues EBANDS = -2119.44488832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.81215788 eV energy without entropy = -380.80196114 energy(sigma->0) = -380.80875897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10404 total energy-change (2. order) :-0.7007831E+01 (-0.2288792E+01) number of electron 674.0000010 magnetization 56.2564910 augmentation part 200.2700703 magnetization 40.1442119 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.532792 electrons x Angstroem Tr[quadrupol] -14429.334292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008304 eV added-field ion interaction -26.734794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46143E+01 rms(broyden)= 0.46138E+01 rms(prec ) = 0.59765E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6859 2.1278 0.6808 0.4730 0.4730 0.1226 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.90918289 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -403198.42130219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.97447611 PAW double counting = 61768.25219732 -60142.50031945 entropy T*S EENTRO = -0.01506011 eigenvalues EBANDS = -2002.06942776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.81998843 eV energy without entropy = -387.80492832 energy(sigma->0) = -387.81496839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10007 total energy-change (2. order) : 0.1132665E+02 (-0.6433828E+00) number of electron 674.0000010 magnetization 55.4477422 augmentation part 200.3505480 magnetization 39.4878619 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.081020 electrons x Angstroem Tr[quadrupol] -14424.219333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000192 eV added-field ion interaction -3.823730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31189E+01 rms(broyden)= 0.31188E+01 rms(prec ) = 0.40009E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6586 2.0256 0.5884 0.5884 0.5102 0.5102 0.1223 0.2652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.82835961 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -403087.70849816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.79164642 PAW double counting = 62520.10153899 -60902.99269648 entropy T*S EENTRO = 0.00154616 eigenvalues EBANDS = -2114.56549817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.49333689 eV energy without entropy = -376.49488305 energy(sigma->0) = -376.49385227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) : 0.3078776E+01 (-0.3731947E+00) number of electron 674.0000010 magnetization 54.6302203 augmentation part 201.1517596 magnetization 38.5562815 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.322822 electrons x Angstroem Tr[quadrupol] -14415.126058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003049 eV added-field ion interaction 12.346079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21918E+01 rms(broyden)= 0.21918E+01 rms(prec ) = 0.28390E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6266 2.0517 0.6177 0.6177 0.5555 0.1224 0.4007 0.4007 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.99531169 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402868.30819759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.10837478 PAW double counting = 62224.01909835 -60605.81073975 entropy T*S EENTRO = 0.00017400 eigenvalues EBANDS = -2346.46884681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.41456058 eV energy without entropy = -373.41473458 energy(sigma->0) = -373.41461858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) :-0.3339121E+00 (-0.1709466E+00) number of electron 674.0000010 magnetization 53.0557844 augmentation part 201.1846630 magnetization 37.4138693 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.451706 electrons x Angstroem Tr[quadrupol] -14410.100501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005969 eV added-field ion interaction 15.927418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13704E+01 rms(broyden)= 0.13704E+01 rms(prec ) = 0.15510E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6281 2.0967 0.7552 0.7552 0.5498 0.4435 0.4435 0.1224 0.2645 0.2217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.57373031 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402772.74674664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.29062882 PAW double counting = 62275.35018865 -60657.70041548 entropy T*S EENTRO = -0.01767491 eigenvalues EBANDS = -2442.54844820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.74847270 eV energy without entropy = -373.73079780 energy(sigma->0) = -373.74258107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10356 total energy-change (2. order) :-0.4370941E+01 (-0.1164942E+00) number of electron 674.0000010 magnetization 51.1944778 augmentation part 201.1787640 magnetization 35.6636615 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.564985 electrons x Angstroem Tr[quadrupol] -14405.660849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009338 eV added-field ion interaction 16.550317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12898E+01 rms(broyden)= 0.12897E+01 rms(prec ) = 0.14266E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6393 2.0600 0.7741 0.7741 0.6775 0.6775 0.4239 0.4239 0.1224 0.2489 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.19325989 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402702.66301313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.55886424 PAW double counting = 62456.06448479 -60839.48599497 entropy T*S EENTRO = -0.00737098 eigenvalues EBANDS = -2512.82990846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.11941388 eV energy without entropy = -378.11204290 energy(sigma->0) = -378.11695688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10531 total energy-change (2. order) :-0.3938767E+01 (-0.1327184E+00) number of electron 674.0000010 magnetization 48.8977193 augmentation part 200.8373252 magnetization 33.3976111 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.464168 electrons x Angstroem Tr[quadrupol] -14406.435900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006303 eV added-field ion interaction 12.212155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11757E+01 rms(broyden)= 0.11757E+01 rms(prec ) = 0.13389E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6730 1.9469 1.0751 1.0751 0.7570 0.7570 0.4296 0.4296 0.1224 0.3462 0.2687 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.85813358 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402743.71517885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.05717559 PAW double counting = 62458.53369655 -60839.96108058 entropy T*S EENTRO = -0.00708106 eigenvalues EBANDS = -2470.87411040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.05818041 eV energy without entropy = -382.05109935 energy(sigma->0) = -382.05582006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11205 total energy-change (2. order) :-0.4755677E+01 (-0.1951635E+00) number of electron 674.0000010 magnetization 46.2400693 augmentation part 200.3962973 magnetization 31.2251859 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.293296 electrons x Angstroem Tr[quadrupol] -14408.743884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002517 eV added-field ion interaction 6.841464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90350E+00 rms(broyden)= 0.90347E+00 rms(prec ) = 0.96280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6888 1.9143 1.3342 1.3342 0.7271 0.7271 0.6360 0.3859 0.3859 0.1224 0.2738 0.2340 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.49122911 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402818.71838787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.68578745 PAW double counting = 62378.81184256 -60757.50150564 entropy T*S EENTRO = -0.00505430 eigenvalues EBANDS = -2394.62803339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.81385734 eV energy without entropy = -386.80880304 energy(sigma->0) = -386.81217257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10757 total energy-change (2. order) :-0.3917592E+01 (-0.1155600E+00) number of electron 674.0000010 magnetization 43.9762032 augmentation part 200.3063489 magnetization 29.4196333 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.262946 electrons x Angstroem Tr[quadrupol] -14408.579791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002023 eV added-field ion interaction 12.409736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69726E+00 rms(broyden)= 0.69724E+00 rms(prec ) = 0.78900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7059 2.0861 1.6589 1.1975 0.7221 0.7221 0.7075 0.4254 0.4254 0.4126 0.1224 0.2541 0.2541 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.05999439 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402829.28475077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.03253889 PAW double counting = 62359.02381927 -60737.17918351 entropy T*S EENTRO = -0.00760099 eigenvalues EBANDS = -2391.42653143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.73144941 eV energy without entropy = -390.72384841 energy(sigma->0) = -390.72891574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.3271946E+01 (-0.8148483E-01) number of electron 674.0000010 magnetization 41.1911037 augmentation part 200.3768418 magnetization 27.4659636 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.294015 electrons x Angstroem Tr[quadrupol] -14407.331547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002529 eV added-field ion interaction 16.507740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87826E+00 rms(broyden)= 0.87825E+00 rms(prec ) = 0.10958E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7303 2.1331 2.1331 0.9399 0.9399 0.7723 0.7723 0.5862 0.4158 0.4158 0.1224 0.3021 0.2681 0.2333 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.15749296 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402803.84415009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.97234509 PAW double counting = 62341.72121760 -60720.32929773 entropy T*S EENTRO = -0.01524428 eigenvalues EBANDS = -2421.71602323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.00339493 eV energy without entropy = -393.98815065 energy(sigma->0) = -393.99831350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11407 total energy-change (2. order) :-0.3408834E+01 (-0.1081391E+00) number of electron 674.0000010 magnetization 39.3748283 augmentation part 200.4240728 magnetization 26.7817362 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.318875 electrons x Angstroem Tr[quadrupol] -14406.831881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002975 eV added-field ion interaction 17.903524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91314E+00 rms(broyden)= 0.91313E+00 rms(prec ) = 0.11408E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7258 2.2277 2.2277 0.9822 0.9822 0.7880 0.7880 0.5065 0.5065 0.3913 0.3913 0.1224 0.2985 0.2490 0.2364 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.55283107 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402792.32908517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.72108601 PAW double counting = 62228.92262096 -60607.10954375 entropy T*S EENTRO = -0.01460294 eigenvalues EBANDS = -2436.20579972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.41222880 eV energy without entropy = -397.39762586 energy(sigma->0) = -397.40736115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10915 total energy-change (2. order) :-0.1649107E+01 (-0.4640516E-01) number of electron 674.0000010 magnetization 36.1281198 augmentation part 200.4103356 magnetization 24.2461928 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.317152 electrons x Angstroem Tr[quadrupol] -14407.122605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002943 eV added-field ion interaction 17.806773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83819E+00 rms(broyden)= 0.83819E+00 rms(prec ) = 0.10334E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7624 2.4024 2.4024 1.2372 1.2372 0.7242 0.7242 0.6589 0.6589 0.4029 0.4029 0.1224 0.3209 0.2524 0.2524 0.1893 0.2101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.45611209 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402797.97102649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.59386074 PAW double counting = 62164.04245743 -60541.89979174 entropy T*S EENTRO = -0.01724199 eigenvalues EBANDS = -2431.31597020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.06133541 eV energy without entropy = -399.04409342 energy(sigma->0) = -399.05558808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11828 total energy-change (2. order) :-0.2614847E+01 (-0.9246921E-01) number of electron 674.0000010 magnetization 32.0911219 augmentation part 200.3325644 magnetization 21.4501304 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.275629 electrons x Angstroem Tr[quadrupol] -14408.031354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002223 eV added-field ion interaction 15.475418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74633E+00 rms(broyden)= 0.74632E+00 rms(prec ) = 0.90069E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8275 3.4884 2.2418 1.4372 1.4372 0.7248 0.7248 0.6846 0.6846 0.5119 0.4095 0.4095 0.1224 0.3059 0.2621 0.2356 0.1897 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.12547678 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402818.62024770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.72216617 PAW double counting = 62097.21276638 -60474.81626536 entropy T*S EENTRO = -0.01771716 eigenvalues EBANDS = -2409.33262676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.67618289 eV energy without entropy = -401.65846573 energy(sigma->0) = -401.67027717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12219 total energy-change (2. order) :-0.2947875E+01 (-0.1008517E+00) number of electron 674.0000010 magnetization 30.0793732 augmentation part 200.1941307 magnetization 21.2276231 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.147472 electrons x Angstroem Tr[quadrupol] -14409.621253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000636 eV added-field ion interaction 6.079955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68643E+00 rms(broyden)= 0.68642E+00 rms(prec ) = 0.80150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8267 3.7685 2.3472 1.5056 1.5056 0.7311 0.7311 0.6649 0.6649 0.5962 0.4051 0.4051 0.1224 0.3191 0.2629 0.2354 0.2354 0.1902 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.73160046 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402855.24846829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.48629536 PAW double counting = 62028.51557475 -60405.84885952 entropy T*S EENTRO = -0.02411984 eigenvalues EBANDS = -2364.28634521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.62405755 eV energy without entropy = -404.59993771 energy(sigma->0) = -404.61601760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11155 total energy-change (2. order) :-0.1352753E+01 (-0.2411306E-01) number of electron 674.0000010 magnetization 28.7374064 augmentation part 200.1353462 magnetization 20.7097248 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.044488 electrons x Angstroem Tr[quadrupol] -14410.849202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 1.834139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58819E+00 rms(broyden)= 0.58819E+00 rms(prec ) = 0.66908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8071 3.8926 2.3596 1.5317 1.5317 0.7325 0.7325 0.6501 0.6501 0.5569 0.4073 0.4073 0.1224 0.2831 0.2831 0.3129 0.2619 0.2347 0.1897 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.48636260 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402876.31606450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.37002816 PAW double counting = 61974.46151329 -60351.47204648 entropy T*S EENTRO = -0.02384039 eigenvalues EBANDS = -2339.53302792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.97681049 eV energy without entropy = -405.95297010 energy(sigma->0) = -405.96886369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10843 total energy-change (2. order) :-0.1060674E+01 (-0.1113877E-01) number of electron 674.0000010 magnetization 26.0337409 augmentation part 200.1059639 magnetization 18.5875953 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.018911 electrons x Angstroem Tr[quadrupol] -14411.627628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.779671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54852E+00 rms(broyden)= 0.54851E+00 rms(prec ) = 0.61061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8135 4.1030 2.3385 1.5742 1.5742 0.7308 0.7308 0.5707 0.5707 0.6509 0.6509 0.4105 0.4105 0.4555 0.1224 0.3059 0.2613 0.2357 0.1997 0.1896 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.87260028 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402887.83674712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.45995062 PAW double counting = 61945.53033871 -60322.41205386 entropy T*S EENTRO = -0.02541824 eigenvalues EBANDS = -2325.67642005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.03748491 eV energy without entropy = -407.01206667 energy(sigma->0) = -407.02901216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12073 total energy-change (2. order) :-0.1652216E+01 (-0.2916821E-01) number of electron 674.0000010 magnetization 25.2421881 augmentation part 200.0740351 magnetization 19.0951325 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.125568 electrons x Angstroem Tr[quadrupol] -14412.779776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000461 eV added-field ion interaction -10.047286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53155E+00 rms(broyden)= 0.53155E+00 rms(prec ) = 0.57434E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7829 4.0913 2.3303 1.5525 1.5525 0.7385 0.7385 0.6337 0.6337 0.5745 0.5745 0.4094 0.4094 0.4283 0.2784 0.1224 0.3040 0.2614 0.2360 0.1979 0.1896 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.60453433 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402905.53278505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.05902233 PAW double counting = 61906.27239835 -60283.11777975 entropy T*S EENTRO = -0.02681828 eigenvalues EBANDS = -2298.99853747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.68970079 eV energy without entropy = -408.66288251 energy(sigma->0) = -408.68076137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10567 total energy-change (2. order) :-0.4382445E+00 (-0.2836652E-02) number of electron 674.0000010 magnetization 28.0710424 augmentation part 200.0640190 magnetization 22.3389474 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.139610 electrons x Angstroem Tr[quadrupol] -14413.003107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000570 eV added-field ion interaction -14.086686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52861E+00 rms(broyden)= 0.52861E+00 rms(prec ) = 0.56739E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8753 4.3946 2.3326 2.1645 1.4511 1.4511 0.7479 0.7479 0.8226 0.8226 0.6833 0.6833 0.4056 0.4056 0.4034 0.1224 0.3064 0.2595 0.2595 0.2369 0.1898 0.1940 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.56502502 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402909.48157976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.66745911 PAW double counting = 61897.23227294 -60274.09234668 entropy T*S EENTRO = -0.02550474 eigenvalues EBANDS = -2291.04353598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.12794534 eV energy without entropy = -409.10244060 energy(sigma->0) = -409.11944376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12283 total energy-change (2. order) : 0.1102264E+01 (-0.1671385E-01) number of electron 674.0000010 magnetization 30.7415808 augmentation part 200.1273247 magnetization 23.2116488 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.028628 electrons x Angstroem Tr[quadrupol] -14412.241302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -2.034415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45648E+00 rms(broyden)= 0.45648E+00 rms(prec ) = 0.46895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9599 4.7297 4.1301 2.0206 1.4280 1.4280 0.9952 0.9952 0.7430 0.7430 0.7491 0.7491 0.4865 0.4046 0.4046 0.1224 0.3442 0.2944 0.2649 0.2527 0.2363 0.1899 0.1937 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.61784242 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402895.51963349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.65651715 PAW double counting = 61939.78068787 -60316.84837291 entropy T*S EENTRO = -0.02455371 eigenvalues EBANDS = -2316.73843322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.02568113 eV energy without entropy = -408.00112742 energy(sigma->0) = -408.01749656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12606 total energy-change (2. order) :-0.4344765E+00 (-0.1397074E-01) number of electron 674.0000010 magnetization 33.5940331 augmentation part 200.1523779 magnetization 24.5195458 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.046568 electrons x Angstroem Tr[quadrupol] -14411.777224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction 2.614607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45442E+00 rms(broyden)= 0.45441E+00 rms(prec ) = 0.46422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9944 5.4209 4.7384 2.0749 1.4056 1.4056 1.1103 1.1103 0.7410 0.7410 0.7277 0.7277 0.4763 0.4036 0.4036 0.1224 0.3467 0.3086 0.3086 0.2572 0.2364 0.2420 0.1898 0.1938 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.26682518 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402890.68915490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.49559961 PAW double counting = 61992.35246257 -60369.78457704 entropy T*S EENTRO = -0.01311508 eigenvalues EBANDS = -2326.13846269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.46015760 eV energy without entropy = -408.44704252 energy(sigma->0) = -408.45578590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11819 total energy-change (2. order) :-0.2444707E+00 (-0.9121807E-02) number of electron 674.0000010 magnetization 33.5511088 augmentation part 200.1437816 magnetization 23.4996443 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.071572 electrons x Angstroem Tr[quadrupol] -14411.434025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000150 eV added-field ion interaction 3.591396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52264E+00 rms(broyden)= 0.52263E+00 rms(prec ) = 0.54683E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9310 4.8724 4.4570 2.0480 1.4367 1.4367 1.0644 1.0644 0.7416 0.7416 0.7392 0.7392 0.4979 0.4038 0.4038 0.2436 0.1224 0.3592 0.3040 0.3040 0.2584 0.2363 0.2441 0.1898 0.1938 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.24352713 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402887.27584955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.66226972 PAW double counting = 62000.35110598 -60377.71605699 entropy T*S EENTRO = -0.00801828 eigenvalues EBANDS = -2331.01187100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.70462825 eV energy without entropy = -408.69660997 energy(sigma->0) = -408.70195549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10298 total energy-change (2. order) :-0.2256625E+00 (-0.5400858E-03) number of electron 674.0000010 magnetization 31.3023999 augmentation part 200.1431333 magnetization 21.2693267 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.068831 electrons x Angstroem Tr[quadrupol] -14411.428318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000139 eV added-field ion interaction 3.248467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52199E+00 rms(broyden)= 0.52199E+00 rms(prec ) = 0.54577E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8961 5.1716 3.6005 2.0986 1.4566 1.4566 1.0871 1.0871 0.6095 0.7412 0.7412 0.7218 0.7218 0.5074 0.4038 0.4038 0.3582 0.1224 0.2901 0.2901 0.2562 0.2365 0.2240 0.1897 0.1939 0.1719 0.1562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.90060944 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402887.47799130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.43485868 PAW double counting = 62000.07990388 -60377.43843008 entropy T*S EENTRO = -0.00814274 eigenvalues EBANDS = -2330.47136335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.93029072 eV energy without entropy = -408.92214798 energy(sigma->0) = -408.92757648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12255 total energy-change (2. order) :-0.4627307E+00 (-0.4342769E-02) number of electron 674.0000010 magnetization 22.4131248 augmentation part 200.1388458 magnetization 12.8988901 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.022398 electrons x Angstroem Tr[quadrupol] -14412.463591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -0.923436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44358E+00 rms(broyden)= 0.44358E+00 rms(prec ) = 0.47342E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9783 7.5062 1.8701 1.8701 2.1062 1.6252 1.6252 1.0877 1.0877 0.7400 0.7400 0.7102 0.7102 0.7114 0.5944 0.4042 0.4042 0.3723 0.1224 0.3023 0.2545 0.2545 0.2659 0.2580 0.2362 0.1898 0.1938 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.72883066 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402903.18249316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.95936782 PAW double counting = 61970.75919228 -60347.82943250 entropy T*S EENTRO = -0.00949200 eigenvalues EBANDS = -2310.86925932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.39302146 eV energy without entropy = -409.38352947 energy(sigma->0) = -409.38985747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17043 total energy-change (2. order) :-0.5498556E+00 (-0.1209884E+00) number of electron 674.0000010 magnetization 22.3141402 augmentation part 199.2994341 magnetization 16.0030468 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.488122 electrons x Angstroem Tr[quadrupol] -14417.883908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006970 eV added-field ion interaction -11.386002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90702E+00 rms(broyden)= 0.90549E+00 rms(prec ) = 0.10382E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9436 7.5065 1.8700 1.8700 2.1064 1.6267 1.6267 1.0870 1.0870 0.7400 0.7400 0.7102 0.7102 0.7131 0.5940 0.4042 0.4042 0.3724 0.1224 0.3023 0.2545 0.2545 0.2659 0.2580 0.2362 0.1898 0.1938 0.1720 0.0017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.25930906 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402977.83075033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.99416634 PAW double counting = 61911.72871679 -60287.89271311 entropy T*S EENTRO = -0.03188309 eigenvalues EBANDS = -2227.21998745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.94287704 eV energy without entropy = -409.91099395 energy(sigma->0) = -409.93224934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11761 total energy-change (2. order) : 0.5096398E+00 (-0.3806678E-02) number of electron 674.0000010 magnetization 21.9467082 augmentation part 199.3086678 magnetization 15.6644217 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.462025 electrons x Angstroem Tr[quadrupol] -14416.991330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006245 eV added-field ion interaction -30.076344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89611E+00 rms(broyden)= 0.89606E+00 rms(prec ) = 0.10271E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9188 7.5622 1.8781 1.8781 2.1158 1.6389 1.6389 1.0793 1.0793 0.7401 0.7401 0.7129 0.7129 0.7118 0.5948 0.4042 0.4042 0.3720 0.1224 0.3024 0.2542 0.2542 0.2659 0.2582 0.2362 0.1898 0.1938 0.1720 0.0662 0.0662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.56969281 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402976.59030628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.43256725 PAW double counting = 61911.36205035 -60287.55076190 entropy T*S EENTRO = -0.03185003 eigenvalues EBANDS = -2209.67489419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.43323725 eV energy without entropy = -409.40138722 energy(sigma->0) = -409.42262057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10825 total energy-change (2. order) : 0.1449394E+00 (-0.7660082E-03) number of electron 674.0000010 magnetization 23.5560537 augmentation part 199.4872559 magnetization 17.0883323 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.443827 electrons x Angstroem Tr[quadrupol] -14416.558557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005763 eV added-field ion interaction -38.161172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76838E+00 rms(broyden)= 0.76821E+00 rms(prec ) = 0.86475E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9000 7.5449 1.8974 1.8974 2.0959 1.6126 1.6126 1.1047 1.1047 0.7394 0.7394 0.7956 0.6883 0.6883 0.5587 0.4044 0.4044 0.3782 0.1646 0.1646 0.1224 0.3010 0.2710 0.2576 0.2363 0.2496 0.2496 0.1898 0.1938 0.1720 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.48534661 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402974.34338310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.51471098 PAW double counting = 61905.50809963 -60281.64931749 entropy T*S EENTRO = -0.03642022 eigenvalues EBANDS = -2203.81759900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.28829785 eV energy without entropy = -409.25187763 energy(sigma->0) = -409.27615778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15069 total energy-change (2. order) :-0.3843069E+00 (-0.7393796E-02) number of electron 674.0000010 magnetization 23.3237330 augmentation part 199.5252767 magnetization 15.7875124 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.385809 electrons x Angstroem Tr[quadrupol] -14416.686725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004355 eV added-field ion interaction -37.777076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80532E+00 rms(broyden)= 0.80523E+00 rms(prec ) = 0.93359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8720 7.5533 1.8990 1.8990 2.0979 1.6130 1.6130 1.1046 1.1046 0.7394 0.7394 0.7944 0.6887 0.6887 0.5587 0.4044 0.4044 0.3784 0.1585 0.1585 0.1224 0.0268 0.3009 0.2714 0.2577 0.2489 0.2489 0.2363 0.1898 0.1938 0.1720 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.87085103 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402989.86256328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.61887868 PAW double counting = 61940.71037650 -60316.78649975 entropy T*S EENTRO = -0.02854288 eigenvalues EBANDS = -2189.24536974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.67260470 eV energy without entropy = -409.64406182 energy(sigma->0) = -409.66309041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10649 total energy-change (2. order) : 0.3520918E+00 (-0.3283080E-03) number of electron 674.0000010 magnetization 20.9617358 augmentation part 199.4990091 magnetization 13.5562264 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.436629 electrons x Angstroem Tr[quadrupol] -14417.344945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005577 eV added-field ion interaction -27.120379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78798E+00 rms(broyden)= 0.78798E+00 rms(prec ) = 0.90414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8906 7.9112 1.9943 1.9943 2.1344 1.6272 1.6272 1.0923 1.0923 0.7384 0.7384 0.8132 0.6621 0.6621 0.5344 0.3630 0.3630 0.2356 0.4048 0.4048 0.3854 0.1224 0.3014 0.2771 0.2771 0.2635 0.2534 0.2363 0.2165 0.2165 0.1898 0.1938 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.52632512 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402986.86797349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.90414782 PAW double counting = 61934.22309422 -60310.26578065 entropy T*S EENTRO = -0.03031583 eigenvalues EBANDS = -2202.86027485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.32051291 eV energy without entropy = -409.29019709 energy(sigma->0) = -409.31040764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16257 total energy-change (2. order) :-0.1149250E+00 (-0.9921878E-02) number of electron 674.0000010 magnetization 14.4886838 augmentation part 200.0921792 magnetization 8.9930902 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.340270 electrons x Angstroem Tr[quadrupol] -14417.068172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003387 eV added-field ion interaction -15.043826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65743E+00 rms(broyden)= 0.65625E+00 rms(prec ) = 0.80990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9633 9.9806 2.1139 2.1139 1.8140 1.8140 1.8384 1.1569 1.1569 0.7396 0.7396 0.8166 0.8166 0.6724 0.6724 0.3962 0.3962 0.2402 0.4049 0.4049 0.4397 0.4016 0.1224 0.2962 0.2625 0.2625 0.2698 0.2530 0.2363 0.1898 0.1938 0.1720 0.2011 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.60506832 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402952.42327346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.52134603 PAW double counting = 61891.64462546 -60267.57905596 entropy T*S EENTRO = -0.01982822 eigenvalues EBANDS = -2249.23458487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.43543796 eV energy without entropy = -409.41560974 energy(sigma->0) = -409.42882855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17647 total energy-change (2. order) : 0.4026741E+00 (-0.3523523E-01) number of electron 674.0000010 magnetization 11.0707057 augmentation part 200.1535763 magnetization 8.2366869 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.402464 electrons x Angstroem Tr[quadrupol] -14418.878831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004739 eV added-field ion interaction -14.191116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76021E+00 rms(broyden)= 0.76016E+00 rms(prec ) = 0.94705E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9803 11.2810 2.0286 2.0286 1.9441 1.9441 1.5685 1.0823 1.0823 0.9886 0.9886 0.7406 0.7406 0.6535 0.6535 0.3960 0.3960 0.2408 0.4047 0.4047 0.4542 0.3954 0.1224 0.2984 0.2641 0.2641 0.2702 0.2541 0.2363 0.2441 0.1898 0.1938 0.1720 0.2013 0.2013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.45642665 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402936.98161265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.06806012 PAW double counting = 61902.98652694 -60278.70750381 entropy T*S EENTRO = -0.01206794 eigenvalues EBANDS = -2265.89285791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.03276386 eV energy without entropy = -409.02069591 energy(sigma->0) = -409.02874121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16137 total energy-change (2. order) :-0.5477315E+00 (-0.8651920E-02) number of electron 674.0000010 magnetization 6.6968052 augmentation part 200.1912071 magnetization 4.9204826 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.449073 electrons x Angstroem Tr[quadrupol] -14419.488647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005900 eV added-field ion interaction -13.154863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72041E+00 rms(broyden)= 0.72040E+00 rms(prec ) = 0.88393E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0085 12.9940 2.0164 2.0164 1.8271 1.8271 1.5854 1.0947 1.0947 1.0185 1.0185 0.7424 0.7424 0.6546 0.6546 0.3868 0.3868 0.5412 0.2411 0.4036 0.4036 0.1224 0.3437 0.3437 0.3118 0.3118 0.2921 0.2615 0.2464 0.2361 0.2199 0.2199 0.1938 0.1898 0.1720 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.49151897 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402926.01870719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.48041309 PAW double counting = 61911.86084745 -60287.50645725 entropy T*S EENTRO = -0.00014111 eigenvalues EBANDS = -2277.93823402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.58049531 eV energy without entropy = -409.58035420 energy(sigma->0) = -409.58044828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16034 total energy-change (2. order) :-0.1071395E+01 (-0.8536771E-02) number of electron 674.0000010 magnetization 4.4495614 augmentation part 200.2424036 magnetization 3.4616937 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.473827 electrons x Angstroem Tr[quadrupol] -14419.941147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006568 eV added-field ion interaction -12.466269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68437E+00 rms(broyden)= 0.68437E+00 rms(prec ) = 0.84177E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0066 13.7171 2.0471 2.0471 1.7090 1.7090 1.6435 1.0825 1.0825 1.0548 1.0548 0.7417 0.7417 0.6394 0.6394 0.3819 0.3819 0.2412 0.5074 0.4024 0.4024 0.3767 0.3767 0.4004 0.1224 0.3018 0.2720 0.2720 0.2680 0.2528 0.2363 0.1898 0.1937 0.2018 0.2018 0.1720 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.17944402 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402913.04514792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.41397068 PAW double counting = 61886.73427478 -60262.35870142 entropy T*S EENTRO = 0.01425562 eigenvalues EBANDS = -2291.64025081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.65189030 eV energy without entropy = -410.66614592 energy(sigma->0) = -410.65664217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14510 total energy-change (2. order) :-0.5777824E+00 (-0.2829118E-02) number of electron 674.0000010 magnetization 3.8846864 augmentation part 200.2475710 magnetization 3.2615031 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.513654 electrons x Angstroem Tr[quadrupol] -14420.218857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007719 eV added-field ion interaction -13.514118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64281E+00 rms(broyden)= 0.64281E+00 rms(prec ) = 0.77485E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0140 14.3402 2.0854 2.0854 1.7157 1.7157 1.6884 0.9762 0.9762 0.9255 0.9255 0.7636 0.7636 0.7395 0.7395 0.6456 0.6456 0.3794 0.3794 0.2413 0.4045 0.4045 0.4181 0.4181 0.1224 0.3096 0.2741 0.2741 0.2737 0.2612 0.2468 0.2363 0.2110 0.2110 0.1898 0.1938 0.1719 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.13044497 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402910.83117244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.79094630 PAW double counting = 61872.08410275 -60247.79241892 entropy T*S EENTRO = 0.00818912 eigenvalues EBANDS = -2292.67002922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.22967269 eV energy without entropy = -411.23786181 energy(sigma->0) = -411.23240240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13072 total energy-change (2. order) :-0.3207931E+00 (-0.1286988E-02) number of electron 674.0000010 magnetization 3.4897234 augmentation part 200.2302158 magnetization 2.9840546 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.523509 electrons x Angstroem Tr[quadrupol] -14420.095009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008018 eV added-field ion interaction -13.773405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59291E+00 rms(broyden)= 0.59291E+00 rms(prec ) = 0.70518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0545 15.4736 2.1588 2.1588 1.8423 1.8423 1.6759 0.9918 0.9918 1.0602 1.0602 0.9455 0.9455 0.7409 0.7409 0.6312 0.6312 0.3817 0.3817 0.2413 0.4974 0.4043 0.4043 0.3869 0.3869 0.1224 0.2960 0.2912 0.2912 0.2622 0.2495 0.2361 0.2107 0.2107 0.1898 0.1937 0.2110 0.1719 0.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.87085906 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402906.91846786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.44608759 PAW double counting = 61867.27077239 -60243.14358171 entropy T*S EENTRO = 0.00622113 eigenvalues EBANDS = -2296.13262110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.55046575 eV energy without entropy = -411.55668688 energy(sigma->0) = -411.55253946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14797 total energy-change (2. order) :-0.5136966E+00 (-0.2759325E-02) number of electron 674.0000010 magnetization 2.7658759 augmentation part 200.2335233 magnetization 2.3554607 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.470279 electrons x Angstroem Tr[quadrupol] -14419.220331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006470 eV added-field ion interaction -20.791732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55114E+00 rms(broyden)= 0.55114E+00 rms(prec ) = 0.65726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0980 16.9435 2.2285 2.2285 2.0645 2.0645 1.6009 1.1230 1.1230 1.1594 1.1594 0.9333 0.9333 0.7408 0.7408 0.6169 0.6169 0.6067 0.3817 0.3817 0.2413 0.4046 0.4046 0.4062 0.4062 0.1224 0.2981 0.2899 0.2899 0.2611 0.2366 0.2468 0.2441 0.2101 0.2101 0.1938 0.1898 0.1719 0.1841 0.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.85407897 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402888.64346726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.91759682 PAW double counting = 61864.30057344 -60240.50674053 entropy T*S EENTRO = 0.00439369 eigenvalues EBANDS = -2307.04086226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.06416238 eV energy without entropy = -412.06855607 energy(sigma->0) = -412.06562694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15385 total energy-change (2. order) :-0.7510333E+00 (-0.4047377E-02) number of electron 674.0000010 magnetization 2.0806247 augmentation part 200.2473751 magnetization 1.7913955 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.410039 electrons x Angstroem Tr[quadrupol] -14418.213241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004919 eV added-field ion interaction -21.798623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46576E+00 rms(broyden)= 0.46576E+00 rms(prec ) = 0.54898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1403 18.5822 2.3746 2.3746 2.1510 2.1510 1.5130 1.1953 1.1953 1.2362 1.2362 0.9326 0.9326 0.7405 0.7405 0.6459 0.6459 0.6397 0.3818 0.3818 0.2413 0.4791 0.4044 0.4044 0.3617 0.3617 0.1224 0.2979 0.2979 0.2994 0.2623 0.2106 0.2106 0.2478 0.2347 0.2347 0.1898 0.1938 0.1720 0.1742 0.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.84873990 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402862.46631385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.05700319 PAW double counting = 61867.47621652 -60244.27685456 entropy T*S EENTRO = 0.00307723 eigenvalues EBANDS = -2331.50732882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.81519564 eV energy without entropy = -412.81827287 energy(sigma->0) = -412.81622138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15191 total energy-change (2. order) :-0.8611681E+00 (-0.3962564E-02) number of electron 674.0000010 magnetization 1.2267035 augmentation part 200.2682771 magnetization 1.0620330 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.320165 electrons x Angstroem Tr[quadrupol] -14416.977378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002999 eV added-field ion interaction -18.931214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39766E+00 rms(broyden)= 0.39765E+00 rms(prec ) = 0.44792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1925 20.7952 2.5602 2.5602 2.0498 2.0498 1.4621 1.3484 1.3484 1.2351 1.2351 0.9699 0.9699 0.7400 0.7400 0.7011 0.7011 0.6100 0.6100 0.3819 0.3819 0.2413 0.4044 0.4044 0.3981 0.3981 0.1224 0.3193 0.2953 0.2895 0.2895 0.2625 0.2492 0.2359 0.2104 0.2104 0.2241 0.1937 0.1898 0.1719 0.1697 0.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.71806881 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402827.48703482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03463193 PAW double counting = 61878.21499162 -60255.68984328 entropy T*S EENTRO = 0.00249759 eigenvalues EBANDS = -2368.51994038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.67636378 eV energy without entropy = -413.67886137 energy(sigma->0) = -413.67719631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14213 total energy-change (2. order) :-0.4329360E+00 (-0.2999693E-02) number of electron 674.0000010 magnetization 0.4775092 augmentation part 200.3022208 magnetization 0.4410236 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.219016 electrons x Angstroem Tr[quadrupol] -14415.786183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001403 eV added-field ion interaction -13.603791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40412E+00 rms(broyden)= 0.40412E+00 rms(prec ) = 0.44272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2027 21.7752 2.6694 2.6694 2.0225 2.0225 1.2462 1.2462 1.4531 1.3421 1.3421 0.9907 0.9907 0.7399 0.7399 0.7387 0.7387 0.6095 0.6095 0.3819 0.3819 0.2413 0.4045 0.4045 0.4154 0.4154 0.3939 0.1224 0.2889 0.2889 0.2965 0.2105 0.2105 0.2630 0.2554 0.2411 0.2359 0.1898 0.1937 0.2275 0.1719 0.1699 0.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.04708739 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402789.71967415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.48179270 PAW double counting = 61881.68734722 -60259.45490350 entropy T*S EENTRO = 0.00150344 eigenvalues EBANDS = -2411.20271767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.10929981 eV energy without entropy = -414.11080325 energy(sigma->0) = -414.10980096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12844 total energy-change (2. order) :-0.2363728E+00 (-0.1551431E-02) number of electron 674.0000010 magnetization -0.1475339 augmentation part 200.3283110 magnetization -0.0598059 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.130890 electrons x Angstroem Tr[quadrupol] -14414.920847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000501 eV added-field ion interaction -8.520489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42804E+00 rms(broyden)= 0.42804E+00 rms(prec ) = 0.47018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1982 22.0667 2.7230 2.7230 2.0840 2.0840 1.2556 1.2556 1.4631 1.2739 1.2739 1.0039 1.0039 0.7401 0.7401 0.8157 0.8157 0.5945 0.5945 0.3818 0.3818 0.2413 0.5319 0.4046 0.4046 0.4497 0.3763 0.1224 0.3030 0.3030 0.2946 0.2105 0.2105 0.2818 0.2590 0.2543 0.2543 0.2359 0.1898 0.1937 0.2233 0.1719 0.1695 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.13129135 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402761.85828462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.18334034 PAW double counting = 61878.46200000 -60256.33839861 entropy T*S EENTRO = 0.00118577 eigenvalues EBANDS = -2443.97707160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34567262 eV energy without entropy = -414.34685839 energy(sigma->0) = -414.34606788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13235 total energy-change (2. order) :-0.3485636E+00 (-0.2397512E-02) number of electron 674.0000010 magnetization -0.1447079 augmentation part 200.3575901 magnetization 0.0496013 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.022783 electrons x Angstroem Tr[quadrupol] -14413.658358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.483116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45965E+00 rms(broyden)= 0.45965E+00 rms(prec ) = 0.49931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1795 21.9142 2.7437 2.7437 2.1411 2.1411 1.4451 1.2636 1.2636 1.2384 1.2384 1.0088 1.0088 0.8504 0.8504 0.7403 0.7403 0.5748 0.5748 0.3818 0.3818 0.2413 0.5198 0.5198 0.4044 0.4044 0.3585 0.3585 0.3510 0.1224 0.2966 0.2824 0.2824 0.2625 0.2105 0.2105 0.2516 0.1898 0.1937 0.2359 0.2260 0.2260 0.1719 0.1695 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.16915003 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402724.58569824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76021790 PAW double counting = 61870.25671922 -60248.31286715 entropy T*S EENTRO = 0.00061238 eigenvalues EBANDS = -2488.03263512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.69423623 eV energy without entropy = -414.69484861 energy(sigma->0) = -414.69444035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13446 total energy-change (2. order) :-0.3337417E+00 (-0.2710189E-02) number of electron 674.0000010 magnetization 0.7038176 augmentation part 200.3858254 magnetization 0.8928038 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.098995 electrons x Angstroem Tr[quadrupol] -14412.142328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000287 eV added-field ion interaction 6.148897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49296E+00 rms(broyden)= 0.49295E+00 rms(prec ) = 0.52854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1463 20.5942 2.9380 1.7273 1.7273 1.4086 1.4086 1.7117 1.0043 1.0043 1.0039 1.0039 0.6242 0.6242 0.1669 0.7484 0.7484 0.6568 0.6568 0.6183 0.6183 0.0414 0.4432 0.3544 0.3385 0.3385 0.2515 0.2515 0.2968 0.2636 0.2636 0.1644 0.1644 0.1718 0.2048 0.2048 0.1920 0.1920 0.2492 0.2320 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.80089145 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402685.48362666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37176408 PAW double counting = 61868.09708153 -60246.41307981 entropy T*S EENTRO = -0.00080107 eigenvalues EBANDS = -2534.45047214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02797788 eV energy without entropy = -415.02717681 energy(sigma->0) = -415.02771085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15704 total energy-change (2. order) : 0.9696118E-01 (-0.8175239E-02) number of electron 674.0000010 magnetization 0.6712828 augmentation part 200.5926980 magnetization 1.0384879 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.352337 electrons x Angstroem Tr[quadrupol] -14409.086419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003632 eV added-field ion interaction 20.833486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60666E+00 rms(broyden)= 0.60629E+00 rms(prec ) = 0.66296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1236 20.4940 2.9138 1.8984 1.4484 1.4484 1.5966 1.5966 1.1766 1.1766 0.9630 0.9630 0.6208 0.6208 0.7536 0.7536 0.1730 0.6384 0.6384 0.6166 0.6166 0.0389 0.4445 0.0730 0.3611 0.3611 0.3344 0.2557 0.2557 0.2973 0.2664 0.2664 0.1665 0.1665 0.1717 0.1998 0.1998 0.1930 0.1930 0.2492 0.2303 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.48213560 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402612.04714181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.45309362 PAW double counting = 61874.83979432 -60253.59480635 entropy T*S EENTRO = -0.00513746 eigenvalues EBANDS = -2622.10921937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.93101670 eV energy without entropy = -414.92587924 energy(sigma->0) = -414.92930421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12012 total energy-change (2. order) : 0.2299442E+00 (-0.1179201E-02) number of electron 674.0000010 magnetization 0.5947249 augmentation part 200.7100142 magnetization 1.1514344 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.416176 electrons x Angstroem Tr[quadrupol] -14408.280665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005067 eV added-field ion interaction 24.608305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73235E+00 rms(broyden)= 0.73218E+00 rms(prec ) = 0.80670E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1070 20.5974 2.9123 1.9085 1.6844 1.6844 1.4488 1.4488 1.1687 1.1687 0.9590 0.9590 0.6253 0.6253 0.7573 0.7573 0.1731 0.6457 0.6457 0.6186 0.6186 0.0968 0.4445 0.0658 0.0658 0.3624 0.3624 0.3345 0.2556 0.2556 0.2972 0.2681 0.2681 0.1661 0.1661 0.1717 0.1928 0.1928 0.2027 0.2027 0.2491 0.2300 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.25551950 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402593.86128659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.75930933 PAW double counting = 61869.35744578 -60248.19028616 entropy T*S EENTRO = -0.00421027 eigenvalues EBANDS = -2644.06782882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.70107248 eV energy without entropy = -414.69686221 energy(sigma->0) = -414.69966906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) : 0.1760744E+00 (-0.3169155E-03) number of electron 674.0000010 magnetization 0.6084416 augmentation part 200.7344944 magnetization 1.1745501 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.434209 electrons x Angstroem Tr[quadrupol] -14408.038487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005516 eV added-field ion interaction 25.674545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76499E+00 rms(broyden)= 0.76497E+00 rms(prec ) = 0.84324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0842 20.6012 2.8799 1.8788 1.7288 1.7288 1.3956 1.3956 1.1914 1.1914 0.9576 0.9576 0.6051 0.6051 0.7497 0.7497 0.6735 0.6735 0.1657 0.6058 0.6058 0.0588 0.0588 0.1411 0.1411 0.4458 0.3661 0.3661 0.3349 0.2551 0.2551 0.2971 0.2680 0.2680 0.1661 0.1661 0.1718 0.1924 0.1924 0.2094 0.2094 0.2491 0.2283 0.2378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.32131049 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402587.89743697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.97631205 PAW double counting = 61866.71719833 -60245.59575849 entropy T*S EENTRO = -0.00409464 eigenvalues EBANDS = -2651.09279357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.52499805 eV energy without entropy = -414.52090341 energy(sigma->0) = -414.52363317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11496 total energy-change (2. order) : 0.3088916E-01 (-0.4184991E-04) number of electron 674.0000010 magnetization 0.5815283 augmentation part 200.7355033 magnetization 1.1426921 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.434930 electrons x Angstroem Tr[quadrupol] -14408.028171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005534 eV added-field ion interaction 25.717205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76686E+00 rms(broyden)= 0.76686E+00 rms(prec ) = 0.84535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0657 20.5997 2.8751 1.8677 1.7274 1.7274 1.3469 1.3469 1.2321 1.2321 0.9588 0.9588 0.5798 0.5798 0.7461 0.7461 0.6730 0.6730 0.5996 0.5996 0.2468 0.2468 0.1535 0.1118 0.0065 0.4454 0.3618 0.3618 0.3381 0.2586 0.2586 0.2971 0.2683 0.2683 0.2494 0.2376 0.2299 0.2014 0.2014 0.1624 0.1946 0.1946 0.1833 0.1698 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.36395233 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402587.69733878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.00726884 PAW double counting = 61866.82748987 -60245.70796866 entropy T*S EENTRO = -0.00408334 eigenvalues EBANDS = -2651.33369390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.49410890 eV energy without entropy = -414.49002555 energy(sigma->0) = -414.49274778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9639 total energy-change (2. order) :-0.3379642E-02 (-0.1207439E-04) number of electron 674.0000010 magnetization 1.2358893 augmentation part 200.7356623 magnetization 1.8081382 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.435577 electrons x Angstroem Tr[quadrupol] -14408.021817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005550 eV added-field ion interaction 25.755469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76579E+00 rms(broyden)= 0.76579E+00 rms(prec ) = 0.84429E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8630 11.2571 2.6776 1.7018 1.7018 1.3997 1.3997 1.5607 0.6041 0.6041 0.9226 0.9226 0.6660 0.6660 0.7834 0.2022 0.6563 0.5638 0.5638 0.3788 0.3788 0.4820 0.0497 0.0497 0.3919 0.2957 0.2957 0.3510 0.2932 0.2932 0.2813 0.2448 0.2448 0.1623 0.1692 0.1719 0.1947 0.2168 0.2243 0.2484 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.40220018 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402587.56940641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.00536100 PAW double counting = 61867.03495815 -60245.91578552 entropy T*S EENTRO = -0.00411686 eigenvalues EBANDS = -2651.50096384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.49748854 eV energy without entropy = -414.49337168 energy(sigma->0) = -414.49611625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16487 total energy-change (2. order) : 0.6221540E-01 (-0.6462961E-03) number of electron 674.0000010 magnetization 0.3611984 augmentation part 200.7123847 magnetization 0.8169633 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.452388 electrons x Angstroem Tr[quadrupol] -14408.096097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005987 eV added-field ion interaction 26.749465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75451E+00 rms(broyden)= 0.75451E+00 rms(prec ) = 0.84136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8685 11.7455 2.5922 1.4282 1.4282 1.5828 1.5828 1.6228 0.6703 0.6703 0.8370 0.8370 0.9126 0.9126 0.9208 0.2007 0.6393 0.5838 0.5838 0.2666 0.2666 0.4800 0.1053 0.1053 0.3756 0.3598 0.3598 0.3105 0.3105 0.1556 0.1633 0.1720 0.2986 0.2419 0.2419 0.2808 0.1911 0.2108 0.2277 0.2277 0.2524 0.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.39575968 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402591.96840706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.09878202 PAW double counting = 61877.32173599 -60256.20332714 entropy T*S EENTRO = -0.00464744 eigenvalues EBANDS = -2648.12543394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43527314 eV energy without entropy = -414.43062570 energy(sigma->0) = -414.43372400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16445 total energy-change (2. order) :-0.3480721E+00 (-0.1150676E-02) number of electron 674.0000010 magnetization -0.5303317 augmentation part 200.6870955 magnetization 0.1792961 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.420285 electrons x Angstroem Tr[quadrupol] -14408.617596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005168 eV added-field ion interaction 24.851214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68999E+00 rms(broyden)= 0.68998E+00 rms(prec ) = 0.77681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8442 11.3148 2.5849 1.5933 1.5933 1.6471 1.2665 1.2665 0.7235 0.7235 0.8473 0.8473 0.9261 0.9261 0.8975 0.2036 0.3903 0.3903 0.6371 0.5851 0.5851 0.0088 0.4780 0.2184 0.2184 0.3775 0.3775 0.3749 0.2679 0.2679 0.1540 0.2950 0.1639 0.1717 0.2804 0.2537 0.2537 0.1933 0.2116 0.2116 0.2485 0.2485 0.2329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.49832797 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402600.71535285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.68771389 PAW double counting = 61877.11966289 -60255.89904753 entropy T*S EENTRO = -0.00490644 eigenvalues EBANDS = -2637.52000789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.78334519 eV energy without entropy = -414.77843876 energy(sigma->0) = -414.78170971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15740 total energy-change (2. order) :-0.1970323E+00 (-0.5908512E-03) number of electron 674.0000010 magnetization -0.1143088 augmentation part 200.6916778 magnetization 0.8535646 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.402824 electrons x Angstroem Tr[quadrupol] -14408.880892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004747 eV added-field ion interaction 23.818769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66760E+00 rms(broyden)= 0.66759E+00 rms(prec ) = 0.75664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8340 11.1090 2.5885 1.6122 1.6122 1.6930 1.1493 1.1493 0.8876 0.8876 0.8616 0.8616 0.9415 0.9415 0.9216 0.2389 0.2389 0.3965 0.3965 0.6202 0.5891 0.5891 0.4773 0.2148 0.2148 0.0987 0.3698 0.3698 0.3764 0.2196 0.2196 0.2780 0.2780 0.2949 0.1619 0.1708 0.1722 0.1929 0.2780 0.2217 0.2217 0.2475 0.2475 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.46630302 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402602.43223393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.47871139 PAW double counting = 61873.98120308 -60252.69932644 entropy T*S EENTRO = -0.00422257 eigenvalues EBANDS = -2634.82107677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98037748 eV energy without entropy = -414.97615491 energy(sigma->0) = -414.97896995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13256 total energy-change (2. order) : 0.8186126E-01 (-0.1957753E-03) number of electron 674.0000010 magnetization -0.1847590 augmentation part 200.6683747 magnetization 0.6360389 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.397918 electrons x Angstroem Tr[quadrupol] -14408.915489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004632 eV added-field ion interaction 23.528685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65845E+00 rms(broyden)= 0.65845E+00 rms(prec ) = 0.74221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8440 11.1125 2.5676 1.3254 1.3254 1.7965 1.6000 1.6000 1.0624 1.0624 0.8973 0.8973 0.9307 0.9307 0.9696 0.5089 0.5089 0.1868 0.6240 0.5876 0.5876 0.0573 0.4755 0.2623 0.2623 0.0858 0.3819 0.3819 0.3766 0.2929 0.2929 0.2266 0.2266 0.2986 0.1624 0.1720 0.1720 0.1944 0.2831 0.2097 0.2596 0.2596 0.2298 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.17633400 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402605.87239726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.54988918 PAW double counting = 61875.76890247 -60254.50874709 entropy T*S EENTRO = -0.00511196 eigenvalues EBANDS = -2631.05765030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.89851622 eV energy without entropy = -414.89340426 energy(sigma->0) = -414.89681223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13553 total energy-change (2. order) :-0.2948473E-02 (-0.1460865E-03) number of electron 674.0000010 magnetization 0.5947750 augmentation part 200.6873337 magnetization 1.4606940 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.409781 electrons x Angstroem Tr[quadrupol] -14408.856287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004912 eV added-field ion interaction 24.230147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68972E+00 rms(broyden)= 0.68972E+00 rms(prec ) = 0.77825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7505 6.2845 2.4663 1.7292 1.7292 1.3794 1.3794 1.3184 1.3184 0.7773 0.7773 0.8649 0.8649 0.6675 0.6675 0.1617 0.6674 0.5898 0.5898 0.6030 0.0375 0.0640 0.3741 0.3741 0.4045 0.2576 0.2576 0.3447 0.3006 0.3006 0.3050 0.1623 0.1732 0.1711 0.2016 0.2605 0.2605 0.2426 0.2426 0.2227 0.2281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.87751636 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402603.93341510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.58840332 PAW double counting = 61876.20920451 -60254.96498615 entropy T*S EENTRO = -0.00488063 eigenvalues EBANDS = -2633.72357175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90146469 eV energy without entropy = -414.89658406 energy(sigma->0) = -414.89983782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15941 total energy-change (2. order) : 0.5887858E-01 (-0.6275419E-03) number of electron 674.0000010 magnetization 0.3709645 augmentation part 200.6438848 magnetization 0.9707258 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.384132 electrons x Angstroem Tr[quadrupol] -14409.140448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004317 eV added-field ion interaction 22.713546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63645E+00 rms(broyden)= 0.63643E+00 rms(prec ) = 0.71969E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7473 6.2353 2.4860 1.7368 1.7368 1.4296 1.4296 1.3107 1.3107 0.8037 0.8037 0.9011 0.9011 0.6349 0.6349 0.1577 0.7045 0.7045 0.6041 0.6041 0.0472 0.0472 0.3814 0.3814 0.4003 0.2560 0.2560 0.3463 0.3463 0.2981 0.2981 0.3125 0.1629 0.1708 0.1763 0.1962 0.1962 0.2703 0.2241 0.2479 0.2479 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.36151047 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402612.34588339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.63330416 PAW double counting = 61885.26029367 -60263.98419471 entropy T*S EENTRO = -0.00564473 eigenvalues EBANDS = -2623.81223635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.84258612 eV energy without entropy = -414.83694139 energy(sigma->0) = -414.84070454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13652 total energy-change (2. order) :-0.8249516E-01 (-0.2400310E-03) number of electron 674.0000010 magnetization 0.3550226 augmentation part 200.7064368 magnetization 1.0856225 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.413967 electrons x Angstroem Tr[quadrupol] -14408.737253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005013 eV added-field ion interaction 24.477641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68969E+00 rms(broyden)= 0.68968E+00 rms(prec ) = 0.78013E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7578 6.4680 2.5022 1.6839 1.6839 1.6522 1.6522 1.2657 1.2657 0.7879 0.7879 0.9077 0.9077 0.9028 0.6418 0.6418 0.7326 0.6969 0.6969 0.1219 0.0597 0.0597 0.4444 0.3965 0.3264 0.3264 0.2745 0.2745 0.3562 0.3176 0.3176 0.3022 0.1628 0.1672 0.1719 0.2019 0.2198 0.2198 0.2690 0.2458 0.2458 0.2408 0.2278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.12490930 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402601.10797707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.61269394 PAW double counting = 61881.77530403 -60260.52648229 entropy T*S EENTRO = -0.00484013 eigenvalues EBANDS = -2636.84895380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.92508128 eV energy without entropy = -414.92024114 energy(sigma->0) = -414.92346790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9153 total energy-change (2. order) : 0.2253916E-01 (-0.1058292E-04) number of electron 674.0000010 magnetization 0.4308409 augmentation part 200.7059030 magnetization 1.1657391 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.413366 electrons x Angstroem Tr[quadrupol] -14408.743185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004999 eV added-field ion interaction 24.442099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69018E+00 rms(broyden)= 0.69018E+00 rms(prec ) = 0.78044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7532 6.4811 2.5018 1.6777 1.6777 1.6820 1.6820 1.2328 1.2328 0.8031 0.8031 0.8681 0.8681 0.8662 0.8662 0.6694 0.6694 0.1784 0.6893 0.6893 0.3474 0.3474 0.0856 0.0856 0.4426 0.4061 0.3531 0.3531 0.2878 0.2878 0.3345 0.2313 0.2313 0.1535 0.1630 0.1720 0.3024 0.2019 0.2116 0.2678 0.2523 0.2523 0.2470 0.2333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.08938134 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402601.23269323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.63222990 PAW double counting = 61881.59502548 -60260.34941126 entropy T*S EENTRO = -0.00486679 eigenvalues EBANDS = -2636.68247231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90254212 eV energy without entropy = -414.89767533 energy(sigma->0) = -414.90091986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11850 total energy-change (2. order) :-0.5713144E-01 (-0.5449278E-04) number of electron 674.0000010 magnetization 0.3739554 augmentation part 200.7075428 magnetization 1.0828573 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.416575 electrons x Angstroem Tr[quadrupol] -14408.654397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005077 eV added-field ion interaction 24.631849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68734E+00 rms(broyden)= 0.68734E+00 rms(prec ) = 0.77780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7758 6.7498 2.5214 1.6952 1.6952 1.7899 1.7899 0.9153 0.9153 1.1297 1.1297 0.9771 0.9771 0.9597 0.9597 0.1937 0.6771 0.6771 0.5547 0.5547 0.6774 0.6774 0.0629 0.0629 0.4451 0.4058 0.3879 0.3879 0.3523 0.2555 0.2555 0.2865 0.2865 0.1613 0.1636 0.1720 0.3024 0.2040 0.2095 0.2643 0.2643 0.2319 0.2524 0.2524 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.27905402 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402599.51553393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.58062228 PAW double counting = 61881.35660942 -60260.09060649 entropy T*S EENTRO = -0.00476668 eigenvalues EBANDS = -2638.61531693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95967356 eV energy without entropy = -414.95490687 energy(sigma->0) = -414.95808466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16560 total energy-change (2. order) :-0.2054843E+00 (-0.6211254E-03) number of electron 674.0000010 magnetization 0.6381963 augmentation part 200.7043579 magnetization 1.3358941 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.417332 electrons x Angstroem Tr[quadrupol] -14408.508245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005095 eV added-field ion interaction 24.676661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66736E+00 rms(broyden)= 0.66736E+00 rms(prec ) = 0.75803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7422 5.1023 1.9877 1.5862 1.5862 1.5301 1.5301 1.2609 1.2609 0.9400 0.9400 0.9963 0.9963 0.6915 0.6915 0.8006 0.8006 0.1611 0.6571 0.6571 0.0675 0.0675 0.4680 0.4119 0.4119 0.3739 0.2642 0.2642 0.2403 0.2403 0.1606 0.1645 0.1921 0.3407 0.2146 0.3070 0.2328 0.2586 0.2757 0.2757 0.2792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.32384769 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402596.74348498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37402175 PAW double counting = 61878.99089604 -60257.67985762 entropy T*S EENTRO = -0.00451361 eigenvalues EBANDS = -2641.47633187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16515785 eV energy without entropy = -415.16064424 energy(sigma->0) = -415.16365332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17914 total energy-change (2. order) : 0.4469746E-01 (-0.4827724E-02) number of electron 674.0000010 magnetization 0.8713963 augmentation part 200.6895522 magnetization 1.3818439 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.422208 electrons x Angstroem Tr[quadrupol] -14408.174769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005215 eV added-field ion interaction 23.705250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62795E+00 rms(broyden)= 0.62795E+00 rms(prec ) = 0.72887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7534 5.3532 1.7001 1.7001 2.0443 1.4471 1.4471 1.3398 1.3398 0.9292 0.9292 1.0519 1.0519 0.6932 0.6932 0.8192 0.8192 0.1910 0.6759 0.6759 0.4873 0.4873 0.4675 0.0654 0.0654 0.3846 0.3846 0.2390 0.2390 0.2675 0.2675 0.1601 0.1645 0.1922 0.2168 0.3095 0.2336 0.2503 0.2760 0.2760 0.2812 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.35231634 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402593.62965924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.43976431 PAW double counting = 61880.38879969 -60258.92472140 entropy T*S EENTRO = -0.00323662 eigenvalues EBANDS = -2643.79398822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12046039 eV energy without entropy = -415.11722377 energy(sigma->0) = -415.11938152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17568 total energy-change (2. order) : 0.1611144E+00 (-0.1433970E-02) number of electron 674.0000010 magnetization 0.6797632 augmentation part 200.6405162 magnetization 1.0039101 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.408159 electrons x Angstroem Tr[quadrupol] -14408.034344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004874 eV added-field ion interaction 22.916429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61003E+00 rms(broyden)= 0.61002E+00 rms(prec ) = 0.69668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7720 6.1507 1.8566 1.8566 2.1220 1.3841 1.3841 1.3858 1.3858 1.0536 1.0536 0.8937 0.8937 0.8528 0.8528 0.6897 0.6897 0.1871 0.6565 0.6565 0.5774 0.5774 0.0670 0.0670 0.4667 0.3832 0.3832 0.1606 0.1646 0.1871 0.1933 0.2455 0.2455 0.2528 0.2528 0.3208 0.2321 0.2817 0.2817 0.2534 0.2817 0.2733 0.2689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.56383712 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402594.88966770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.55458188 PAW double counting = 61881.04784736 -60259.58004874 entropy T*S EENTRO = -0.00333524 eigenvalues EBANDS = -2641.70282542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95934599 eV energy without entropy = -414.95601075 energy(sigma->0) = -414.95823425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16795 total energy-change (2. order) : 0.5367669E-01 (-0.7462372E-03) number of electron 674.0000010 magnetization 0.5419619 augmentation part 200.5828845 magnetization 0.7722871 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.388988 electrons x Angstroem Tr[quadrupol] -14408.156885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004427 eV added-field ion interaction 21.840096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62050E+00 rms(broyden)= 0.62047E+00 rms(prec ) = 0.69507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7850 6.7587 1.9962 1.9962 2.1680 1.2991 1.2991 1.2964 1.2964 0.8847 0.8847 1.0414 1.0414 1.0868 1.0868 0.6914 0.6914 0.6502 0.6502 0.1307 0.6140 0.6140 0.4816 0.0685 0.0685 0.4001 0.4001 0.2643 0.2643 0.2189 0.2189 0.1614 0.1614 0.1849 0.3459 0.1991 0.2205 0.2316 0.2837 0.2837 0.2922 0.2922 0.2614 0.2733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.48795050 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402599.55551501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.57150634 PAW double counting = 61880.65586003 -60259.18251089 entropy T*S EENTRO = -0.00316135 eigenvalues EBANDS = -2635.93006367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90566930 eV energy without entropy = -414.90250795 energy(sigma->0) = -414.90461552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16317 total energy-change (2. order) :-0.1566276E+00 (-0.7527337E-03) number of electron 674.0000010 magnetization -0.0711974 augmentation part 200.6329425 magnetization 0.2906839 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.415621 electrons x Angstroem Tr[quadrupol] -14407.815747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005054 eV added-field ion interaction 23.335408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65529E+00 rms(broyden)= 0.65527E+00 rms(prec ) = 0.74243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8032 7.2937 1.9073 1.9073 2.1908 1.4511 1.4511 1.3107 1.3107 1.2357 1.2357 1.0964 1.0964 0.9002 0.9002 0.6895 0.6895 0.1595 0.6702 0.6702 0.6465 0.6465 0.4849 0.0655 0.0655 0.4048 0.4048 0.2794 0.2794 0.2266 0.2266 0.1606 0.1646 0.1646 0.3362 0.3051 0.3051 0.1939 0.2849 0.2849 0.2288 0.2288 0.2765 0.2490 0.2595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.98263605 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402592.83755220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.43814853 PAW double counting = 61879.54731487 -60258.12547644 entropy T*S EENTRO = -0.00310858 eigenvalues EBANDS = -2644.11452388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06229692 eV energy without entropy = -415.05918834 energy(sigma->0) = -415.06126073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17555 total energy-change (2. order) :-0.4161999E+00 (-0.3373203E-02) number of electron 674.0000010 magnetization -0.6211110 augmentation part 200.7091157 magnetization -0.0334470 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.475813 electrons x Angstroem Tr[quadrupol] -14407.019659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006623 eV added-field ion interaction 26.714936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74115E+00 rms(broyden)= 0.74109E+00 rms(prec ) = 0.84055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8201 9.0351 2.3454 2.0411 1.4397 1.1115 1.1115 1.2533 1.2533 1.1199 1.1199 0.8129 0.8129 0.2087 0.7453 0.6937 0.6937 0.6016 0.6016 0.5659 0.0494 0.3031 0.3031 0.4217 0.3255 0.3255 0.1261 0.3314 0.1583 0.1642 0.1806 0.1806 0.3173 0.2467 0.2467 0.2922 0.2819 0.2614 0.2427 0.2427 0.2354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.36059450 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402573.55469694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.10222428 PAW double counting = 61870.66239563 -60249.35673536 entropy T*S EENTRO = -0.00308677 eigenvalues EBANDS = -2666.73945686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47849677 eV energy without entropy = -415.47541000 energy(sigma->0) = -415.47746785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16488 total energy-change (2. order) :-0.1039642E+00 (-0.4689102E-03) number of electron 674.0000010 magnetization -0.6676792 augmentation part 200.7449783 magnetization 0.0660595 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.497962 electrons x Angstroem Tr[quadrupol] -14406.756033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007254 eV added-field ion interaction 27.958529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75561E+00 rms(broyden)= 0.75561E+00 rms(prec ) = 0.85926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8127 9.3095 2.1726 2.1726 1.5234 1.1008 1.1008 1.2401 1.2401 1.1205 1.1205 0.8156 0.8156 0.1922 0.7425 0.6841 0.6841 0.6022 0.6022 0.5899 0.0575 0.0575 0.4452 0.3018 0.3018 0.3244 0.3244 0.1594 0.1594 0.1681 0.3297 0.3297 0.2052 0.2343 0.2343 0.2921 0.2801 0.2734 0.2734 0.2527 0.2527 0.2350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.60355622 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402563.40788815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.06720175 PAW double counting = 61865.23963547 -60243.93398301 entropy T*S EENTRO = -0.00299476 eigenvalues EBANDS = -2678.19825327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58246099 eV energy without entropy = -415.57946623 energy(sigma->0) = -415.58146274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11392 total energy-change (2. order) : 0.1077580E-01 (-0.2254759E-04) number of electron 674.0000010 magnetization -0.7799621 augmentation part 200.7446627 magnetization -0.0381971 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.494497 electrons x Angstroem Tr[quadrupol] -14406.801506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007154 eV added-field ion interaction 27.763992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75670E+00 rms(broyden)= 0.75670E+00 rms(prec ) = 0.86074E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8104 9.2453 2.2077 2.2077 1.5467 1.0957 1.0957 1.2226 1.2226 1.1160 1.1160 0.8496 0.8496 0.2267 0.8005 0.1250 0.7057 0.7057 0.5952 0.5952 0.5822 0.5822 0.0506 0.3750 0.3750 0.3240 0.3240 0.3615 0.1576 0.1576 0.1695 0.1659 0.3194 0.2751 0.2751 0.2906 0.2906 0.2089 0.2510 0.2510 0.2433 0.2433 0.2343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.40911964 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402564.28705992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.07226665 PAW double counting = 61864.53528537 -60243.22448210 entropy T*S EENTRO = -0.00301440 eigenvalues EBANDS = -2677.12406518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57168519 eV energy without entropy = -415.56867079 energy(sigma->0) = -415.57068039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11281 total energy-change (2. order) : 0.3978247E-02 (-0.2785403E-04) number of electron 674.0000010 magnetization -0.8634732 augmentation part 200.7442957 magnetization -0.0832885 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.495843 electrons x Angstroem Tr[quadrupol] -14406.832667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007193 eV added-field ion interaction 27.839529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75399E+00 rms(broyden)= 0.75399E+00 rms(prec ) = 0.86033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8382 9.8240 2.4641 2.4641 1.3310 1.3310 1.6131 1.0961 1.0961 1.1543 1.1543 0.4966 0.7836 0.7836 0.8299 0.1359 0.7121 0.7121 0.6237 0.6237 0.5874 0.5874 0.0437 0.3899 0.3899 0.3347 0.3347 0.1604 0.1604 0.1613 0.1703 0.1658 0.3115 0.3115 0.3284 0.3168 0.2538 0.2538 0.2896 0.2896 0.2338 0.2338 0.2391 0.2636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.48461759 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402564.35129808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.07347201 PAW double counting = 61865.34126891 -60244.02590347 entropy T*S EENTRO = -0.00302775 eigenvalues EBANDS = -2677.13710090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56770694 eV energy without entropy = -415.56467919 energy(sigma->0) = -415.56669769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14614 total energy-change (2. order) :-0.2049684E-02 (-0.3273892E-03) number of electron 674.0000010 magnetization -0.8935044 augmentation part 200.7358518 magnetization -0.0613231 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.500507 electrons x Angstroem Tr[quadrupol] -14406.862379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007329 eV added-field ion interaction 28.101430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73509E+00 rms(broyden)= 0.73509E+00 rms(prec ) = 0.84578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8464 10.1145 2.5019 2.5019 1.3760 1.3760 1.6203 0.7608 1.0897 1.0897 1.1376 1.1376 0.7604 0.7604 0.7678 0.7678 0.7972 0.6343 0.6343 0.1280 0.6167 0.6167 0.5346 0.0595 0.4399 0.3474 0.3474 0.1202 0.3189 0.3189 0.1584 0.1674 0.1674 0.1663 0.3156 0.3031 0.3031 0.2584 0.2584 0.2668 0.2438 0.2438 0.2265 0.2338 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.74638328 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402564.47759112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.06639746 PAW double counting = 61869.72631308 -60248.40514425 entropy T*S EENTRO = -0.00303589 eigenvalues EBANDS = -2677.27334392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56975662 eV energy without entropy = -415.56672073 energy(sigma->0) = -415.56874466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14228 total energy-change (2. order) :-0.1846004E-01 (-0.3092699E-03) number of electron 674.0000010 magnetization 0.4738905 augmentation part 200.7229921 magnetization 1.3387581 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.496364 electrons x Angstroem Tr[quadrupol] -14406.938351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007208 eV added-field ion interaction 27.868791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71132E+00 rms(broyden)= 0.71132E+00 rms(prec ) = 0.82179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7137 3.3258 3.3258 2.2514 1.7474 0.9524 0.9524 1.1104 1.1104 1.2115 1.1559 0.7170 0.7170 0.9191 0.7056 0.7056 0.5953 0.5953 0.5838 0.5838 0.0403 0.2963 0.2963 0.1308 0.3923 0.3923 0.3682 0.1585 0.1645 0.1673 0.1692 0.3351 0.2575 0.2575 0.2966 0.2922 0.2791 0.2343 0.2560 0.2488 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.51386518 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402566.38878241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.01584940 PAW double counting = 61872.96866191 -60251.65325301 entropy T*S EENTRO = -0.00312636 eigenvalues EBANDS = -2675.09169614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58821666 eV energy without entropy = -415.58509031 energy(sigma->0) = -415.58717454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.4952807E-01 (-0.1025763E+00) number of electron 674.0000010 magnetization 0.1902781 augmentation part 200.3498214 magnetization 0.4955476 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.321208 electrons x Angstroem Tr[quadrupol] -14409.350792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003018 eV added-field ion interaction 18.034497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28329E+00 rms(broyden)= 0.28083E+00 rms(prec ) = 0.34300E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7070 3.3806 3.3806 2.2516 1.7118 1.2563 1.1867 1.1867 0.8600 0.8600 1.0889 0.7271 0.7271 0.8802 0.8802 0.7743 0.5497 0.5497 0.5927 0.5927 0.0428 0.2943 0.2943 0.4060 0.3918 0.3750 0.3750 0.1221 0.2597 0.2597 0.1582 0.1683 0.1683 0.1664 0.2063 0.3083 0.2859 0.2791 0.2346 0.2451 0.2534 0.2576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.68376055 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402632.25547620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.75389274 PAW double counting = 61922.95470876 -60301.42687029 entropy T*S EENTRO = 0.00062205 eigenvalues EBANDS = -2599.29959095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53868859 eV energy without entropy = -415.53931064 energy(sigma->0) = -415.53889594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17459 total energy-change (2. order) :-0.3667281E+00 (-0.1971600E-02) number of electron 674.0000010 magnetization 0.1262556 augmentation part 200.3511847 magnetization 0.5050558 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.302228 electrons x Angstroem Tr[quadrupol] -14409.513960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002672 eV added-field ion interaction 16.968873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25280E+00 rms(broyden)= 0.25267E+00 rms(prec ) = 0.30919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7164 3.5424 3.5424 2.2250 1.7966 1.3155 1.3155 1.2462 0.8365 0.8365 1.0827 0.7754 0.7754 0.8132 0.8132 0.7711 0.6529 0.6529 0.5220 0.5220 0.0400 0.4337 0.4337 0.4140 0.2957 0.2957 0.1297 0.3730 0.3146 0.3146 0.1584 0.1606 0.1676 0.1700 0.2366 0.2366 0.3198 0.2806 0.2347 0.2585 0.2461 0.2461 0.2928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.61848237 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402634.06281894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39001635 PAW double counting = 61921.47157114 -60299.92644969 entropy T*S EENTRO = 0.00158690 eigenvalues EBANDS = -2596.44806962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90541674 eV energy without entropy = -415.90700364 energy(sigma->0) = -415.90594570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16328 total energy-change (2. order) :-0.1161286E+00 (-0.6740997E-03) number of electron 674.0000010 magnetization 0.2961631 augmentation part 200.3558020 magnetization 0.6850730 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.305839 electrons x Angstroem Tr[quadrupol] -14409.448898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002736 eV added-field ion interaction 17.171585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25192E+00 rms(broyden)= 0.25191E+00 rms(prec ) = 0.30777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7356 4.1433 3.1999 2.2165 1.8173 0.9327 0.9327 1.3170 1.3170 1.2213 1.2213 0.9220 0.9220 0.7090 0.7090 0.7774 0.7774 0.6784 0.6784 0.6538 0.0365 0.4951 0.4627 0.1317 0.2833 0.2833 0.3758 0.3758 0.3802 0.3802 0.1581 0.1597 0.1683 0.1683 0.2987 0.2987 0.3074 0.2266 0.2266 0.2805 0.2588 0.2342 0.2466 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.82113031 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402631.10693944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.28114612 PAW double counting = 61918.86521935 -60297.31202818 entropy T*S EENTRO = 0.00160477 eigenvalues EBANDS = -2599.62194300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02154533 eV energy without entropy = -416.02315010 energy(sigma->0) = -416.02208025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17594 total energy-change (2. order) :-0.2033344E+00 (-0.1376596E-02) number of electron 674.0000010 magnetization 0.4906348 augmentation part 200.3547626 magnetization 0.7918435 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.320978 electrons x Angstroem Tr[quadrupol] -14408.867980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003014 eV added-field ion interaction 18.021567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24392E+00 rms(broyden)= 0.24392E+00 rms(prec ) = 0.28888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7512 4.2560 3.1711 2.2145 1.9078 1.9078 1.0189 1.0189 1.2665 1.1454 1.1454 1.0520 1.0520 0.7483 0.7483 0.7894 0.7894 0.6513 0.6097 0.6097 0.4912 0.4912 0.0394 0.4536 0.1157 0.4371 0.2918 0.2918 0.3702 0.3702 0.1578 0.1620 0.1679 0.1679 0.3239 0.3030 0.3030 0.2236 0.2236 0.2940 0.2762 0.2365 0.2569 0.2545 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.67083464 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402619.32844153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03684414 PAW double counting = 61909.65215775 -60288.13180186 entropy T*S EENTRO = 0.00042934 eigenvalues EBANDS = -2612.17516699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22487977 eV energy without entropy = -416.22530911 energy(sigma->0) = -416.22502288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17864 total energy-change (2. order) :-0.1807811E+00 (-0.2604962E-02) number of electron 674.0000010 magnetization 1.6748444 augmentation part 200.3597152 magnetization 1.8596674 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.323874 electrons x Angstroem Tr[quadrupol] -14408.178071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003069 eV added-field ion interaction 18.184205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24271E+00 rms(broyden)= 0.24270E+00 rms(prec ) = 0.27435E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6831 2.6398 2.0073 2.0073 1.6154 1.6154 1.3881 0.9469 0.9469 1.0601 1.0601 0.8681 0.8681 0.7396 0.7396 0.8097 0.7591 0.6147 0.4830 0.4830 0.4717 0.4144 0.4144 0.1032 0.1032 0.3906 0.3906 0.2735 0.2735 0.1648 0.1688 0.1688 0.1934 0.3136 0.2879 0.2856 0.2708 0.2643 0.2410 0.2403 0.2365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.83341803 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402605.91732460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79857981 PAW double counting = 61893.93132750 -60272.44833641 entropy T*S EENTRO = -0.00062417 eigenvalues EBANDS = -2625.65296575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40566084 eV energy without entropy = -416.40503667 energy(sigma->0) = -416.40545278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17877 total energy-change (2. order) :-0.9397057E-03 (-0.3662032E-02) number of electron 674.0000010 magnetization 1.2714954 augmentation part 200.3541308 magnetization 1.1499985 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.264310 electrons x Angstroem Tr[quadrupol] -14408.448855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002044 eV added-field ion interaction 15.628539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27401E+00 rms(broyden)= 0.27400E+00 rms(prec ) = 0.29016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7019 3.3763 2.1690 1.8265 1.5672 1.5672 1.5077 0.9638 0.9638 1.1455 1.1455 0.9386 0.7591 0.7591 0.8868 0.8148 0.7378 0.6408 0.5637 0.4809 0.4809 0.0991 0.0991 0.4603 0.3874 0.3874 0.3688 0.2713 0.2713 0.1638 0.1687 0.1687 0.1967 0.2174 0.3287 0.3105 0.2390 0.2432 0.2868 0.2853 0.2709 0.2597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.27877667 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402615.72165335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77188252 PAW double counting = 61888.26378777 -60266.78904889 entropy T*S EENTRO = -0.00177705 eigenvalues EBANDS = -2613.25883296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40660054 eV energy without entropy = -416.40482350 energy(sigma->0) = -416.40600819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16814 total energy-change (2. order) :-0.1263357E+00 (-0.7822987E-03) number of electron 674.0000010 magnetization 0.8265927 augmentation part 200.3498511 magnetization 0.7694350 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.237553 electrons x Angstroem Tr[quadrupol] -14408.480106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001651 eV added-field ion interaction 14.046412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25807E+00 rms(broyden)= 0.25807E+00 rms(prec ) = 0.27406E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7176 3.9267 2.2086 1.7826 1.6283 1.6283 1.5920 1.0001 1.0001 1.1254 1.1254 1.0227 0.7641 0.7641 0.8442 0.8075 0.7378 0.7378 0.5288 0.4719 0.4719 0.4401 0.4401 0.4789 0.0987 0.0987 0.3733 0.3733 0.2728 0.2728 0.1640 0.1686 0.1686 0.1936 0.3237 0.2920 0.2862 0.2862 0.2670 0.2321 0.2553 0.2389 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.69704256 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402617.33498456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61105088 PAW double counting = 61880.70422714 -60259.26320356 entropy T*S EENTRO = -0.00168830 eigenvalues EBANDS = -2609.99564515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53293624 eV energy without entropy = -416.53124794 energy(sigma->0) = -416.53237347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16932 total energy-change (2. order) : 0.2213244E-01 (-0.8520143E-03) number of electron 674.0000010 magnetization 0.5591493 augmentation part 200.3395388 magnetization 0.5835324 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.196980 electrons x Angstroem Tr[quadrupol] -14408.675805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001135 eV added-field ion interaction 12.235021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23072E+00 rms(broyden)= 0.23072E+00 rms(prec ) = 0.24572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7289 4.0761 2.2691 1.7946 1.7946 1.6987 1.6987 0.9938 0.9938 1.2122 1.0121 1.0121 0.7808 0.7808 0.7594 0.7594 0.8321 0.8059 0.6014 0.4941 0.4941 0.0984 0.0984 0.4879 0.4879 0.4604 0.4146 0.4146 0.1630 0.1682 0.1682 0.2768 0.2768 0.1945 0.3400 0.3164 0.2300 0.2389 0.2477 0.2986 0.2619 0.2670 0.2760 0.2916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.88616698 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402622.79983860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58041834 PAW double counting = 61873.65020117 -60252.23471465 entropy T*S EENTRO = -0.00153379 eigenvalues EBANDS = -2602.64176799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51080380 eV energy without entropy = -416.50927001 energy(sigma->0) = -416.51029253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17231 total energy-change (2. order) :-0.2653160E-01 (-0.1325175E-02) number of electron 674.0000010 magnetization 0.4312535 augmentation part 200.3240818 magnetization 0.4810026 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.140253 electrons x Angstroem Tr[quadrupol] -14408.790776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000575 eV added-field ion interaction 8.711566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19471E+00 rms(broyden)= 0.19471E+00 rms(prec ) = 0.20843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7519 4.4730 2.5918 1.9079 1.9079 1.6436 1.6436 1.2505 0.8701 0.8701 1.0623 1.0623 0.9960 0.9960 0.7809 0.7809 0.8349 0.8035 0.7277 0.5033 0.5033 0.5131 0.5131 0.4681 0.4038 0.4038 0.1056 0.1056 0.3598 0.3598 0.2784 0.2784 0.1629 0.1677 0.1677 0.1960 0.3132 0.2284 0.2402 0.2402 0.2512 0.2885 0.2885 0.2697 0.2724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.36327159 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402629.70819915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48750942 PAW double counting = 61865.15367668 -60243.75103819 entropy T*S EENTRO = -0.00117775 eigenvalues EBANDS = -2592.13164274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53733539 eV energy without entropy = -416.53615764 energy(sigma->0) = -416.53694281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17195 total energy-change (2. order) :-0.5592458E-01 (-0.1282246E-02) number of electron 674.0000010 magnetization 0.3152320 augmentation part 200.3079818 magnetization 0.3522471 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.084960 electrons x Angstroem Tr[quadrupol] -14408.937901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction 5.530639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16490E+00 rms(broyden)= 0.16490E+00 rms(prec ) = 0.17753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7734 4.4770 2.4651 1.8647 1.6845 1.6845 1.4333 1.4333 1.2187 0.7868 0.7868 0.9844 0.9844 0.8675 0.8675 0.8977 0.8107 0.6322 0.6322 0.1022 0.1022 0.3975 0.3975 0.4831 0.4510 0.4510 0.3832 0.1685 0.1792 0.3419 0.2860 0.2860 0.2262 0.2262 0.3059 0.2526 0.2633 0.2633 0.2948 0.2918 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.18270885 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402637.74187816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36400527 PAW double counting = 61857.31018787 -60235.89990732 entropy T*S EENTRO = -0.00104755 eigenvalues EBANDS = -2580.85759366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59325997 eV energy without entropy = -416.59221241 energy(sigma->0) = -416.59291078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16581 total energy-change (2. order) :-0.9313394E-01 (-0.5455162E-03) number of electron 674.0000010 magnetization 0.3628176 augmentation part 200.2963722 magnetization 0.4251657 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.042907 electrons x Angstroem Tr[quadrupol] -14409.408049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 2.793115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14313E+00 rms(broyden)= 0.14313E+00 rms(prec ) = 0.15620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7831 4.8088 2.7495 1.8608 1.8608 1.5321 1.4469 1.4469 0.8135 0.8135 1.1912 1.0122 1.0122 0.8808 0.8808 0.8904 0.8097 0.6464 0.6199 0.1087 0.1087 0.4084 0.4084 0.4841 0.4504 0.4504 0.3671 0.3671 0.3862 0.1693 0.1787 0.2765 0.2765 0.2240 0.2240 0.3056 0.3056 0.2457 0.2537 0.2700 0.2732 0.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.44534283 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402650.58136607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24561039 PAW double counting = 61858.87480153 -60237.43694490 entropy T*S EENTRO = -0.00059761 eigenvalues EBANDS = -2565.28350483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68639391 eV energy without entropy = -416.68579630 energy(sigma->0) = -416.68619471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16098 total energy-change (2. order) :-0.3869717E-01 (-0.3749330E-03) number of electron 674.0000010 magnetization 0.3516410 augmentation part 200.2880948 magnetization 0.3790809 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.015830 electrons x Angstroem Tr[quadrupol] -14409.422130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.030491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13356E+00 rms(broyden)= 0.13356E+00 rms(prec ) = 0.14485E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8237 6.1539 3.2238 1.9277 1.9277 1.5449 1.4089 1.4089 0.8684 0.8684 1.1768 0.9359 0.9359 0.9209 0.9209 0.9111 0.7784 0.7499 0.7499 0.5792 0.1065 0.1065 0.3836 0.3836 0.4806 0.4548 0.4320 0.3710 0.3710 0.2822 0.2822 0.1694 0.1777 0.1911 0.2250 0.3096 0.3024 0.2379 0.2898 0.2457 0.2762 0.2685 0.2573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.68276546 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402654.16431102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16566568 PAW double counting = 61854.82661715 -60233.38069695 entropy T*S EENTRO = -0.00071389 eigenvalues EBANDS = -2559.90468225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72509108 eV energy without entropy = -416.72437719 energy(sigma->0) = -416.72485311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16626 total energy-change (2. order) :-0.5672781E-01 (-0.6158280E-03) number of electron 674.0000010 magnetization 0.3128116 augmentation part 200.2779527 magnetization 0.3134357 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.033861 electrons x Angstroem Tr[quadrupol] -14409.635985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -2.204238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11745E+00 rms(broyden)= 0.11744E+00 rms(prec ) = 0.12737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8441 6.8295 3.3829 1.9498 1.9498 1.5707 1.4130 1.4130 1.2970 0.8566 0.8566 1.1780 0.9821 0.9821 0.9048 0.8184 0.8184 0.8132 0.7581 0.5612 0.1043 0.1043 0.4876 0.4565 0.3857 0.3857 0.4272 0.1678 0.1752 0.1827 0.3948 0.3610 0.3610 0.2860 0.2860 0.2252 0.3026 0.3053 0.2363 0.2851 0.2726 0.2657 0.2489 0.2539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.44800998 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402662.85103682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05480038 PAW double counting = 61850.17404759 -60228.72874093 entropy T*S EENTRO = -0.00048925 eigenvalues EBANDS = -2547.92867459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78181888 eV energy without entropy = -416.78132963 energy(sigma->0) = -416.78165580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16214 total energy-change (2. order) :-0.5474878E-01 (-0.5052181E-03) number of electron 674.0000010 magnetization 0.2644012 augmentation part 200.2690556 magnetization 0.2523529 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.089393 electrons x Angstroem Tr[quadrupol] -14409.983727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction -5.819168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10179E+00 rms(broyden)= 0.10178E+00 rms(prec ) = 0.11031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8758 7.6476 3.5497 2.0597 2.0597 1.7679 1.4816 1.3893 1.3893 0.8616 0.8616 1.0136 1.0136 1.1652 0.8627 0.8627 0.9276 0.8060 0.8060 0.5719 0.5719 0.1053 0.1053 0.4674 0.4729 0.3822 0.3822 0.4294 0.1663 0.1710 0.1807 0.3541 0.3541 0.2845 0.2845 0.3285 0.3043 0.3043 0.2305 0.2357 0.2433 0.2557 0.2695 0.2741 0.2808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.83287996 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402674.33316712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95593743 PAW double counting = 61847.11314744 -60225.67866000 entropy T*S EENTRO = -0.00045444 eigenvalues EBANDS = -2532.77651567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83656766 eV energy without entropy = -416.83611323 energy(sigma->0) = -416.83641618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15716 total energy-change (2. order) :-0.4489045E-01 (-0.3928082E-03) number of electron 674.0000010 magnetization 0.1645323 augmentation part 200.2608094 magnetization 0.1497173 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.142089 electrons x Angstroem Tr[quadrupol] -14410.340573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000591 eV added-field ion interaction -9.673443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87536E-01 rms(broyden)= 0.87534E-01 rms(prec ) = 0.95065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8943 7.7905 3.1540 2.1223 2.1223 1.6966 1.3013 1.3013 0.8538 0.8538 0.9562 0.9562 1.1208 1.0335 0.9651 0.9651 0.8152 0.6445 0.5799 0.5799 0.5513 0.1238 0.1238 0.4512 0.4051 0.3609 0.3609 0.3510 0.2962 0.2962 0.1681 0.1742 0.1840 0.2262 0.3052 0.2929 0.2427 0.2490 0.2533 0.2716 0.2716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.97824777 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402686.16108253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87830455 PAW double counting = 61845.63204109 -60224.20222198 entropy T*S EENTRO = -0.00039114 eigenvalues EBANDS = -2517.05662061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88145811 eV energy without entropy = -416.88106697 energy(sigma->0) = -416.88132773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14954 total energy-change (2. order) :-0.1104605E-01 (-0.2208074E-03) number of electron 674.0000010 magnetization 0.0957881 augmentation part 200.2545528 magnetization 0.0968733 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.188369 electrons x Angstroem Tr[quadrupol] -14410.709728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001038 eV added-field ion interaction -13.948235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78835E-01 rms(broyden)= 0.78834E-01 rms(prec ) = 0.85446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9208 8.4339 3.6681 2.2219 2.2219 1.7166 1.3113 1.3113 0.8855 0.8855 0.9472 0.9472 1.1121 1.0141 1.0141 1.0161 0.8164 0.6277 0.6277 0.5921 0.5921 0.5051 0.1212 0.1212 0.4180 0.3928 0.3624 0.3624 0.2917 0.2917 0.3302 0.1830 0.1715 0.1680 0.2056 0.2994 0.2785 0.2785 0.2679 0.2409 0.2512 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.70300883 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402698.42932972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84868678 PAW double counting = 61844.50744541 -60223.07520942 entropy T*S EENTRO = -0.00031777 eigenvalues EBANDS = -2500.49705302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89250416 eV energy without entropy = -416.89218639 energy(sigma->0) = -416.89239824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15133 total energy-change (2. order) :-0.1762565E-01 (-0.2700095E-03) number of electron 674.0000010 magnetization -0.0031058 augmentation part 200.2460983 magnetization 0.0056340 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.235648 electrons x Angstroem Tr[quadrupol] -14411.021924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001625 eV added-field ion interaction -18.152276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67797E-01 rms(broyden)= 0.67795E-01 rms(prec ) = 0.73211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9384 8.7342 3.9043 2.6793 2.2132 1.7186 1.3100 1.3100 0.8379 0.8379 1.0056 1.0056 1.1773 1.0852 1.0852 0.9115 0.8174 0.7109 0.7109 0.5873 0.5873 0.5383 0.1180 0.1180 0.4423 0.4046 0.3570 0.3570 0.3710 0.2939 0.2939 0.1686 0.1686 0.1814 0.1976 0.3193 0.2984 0.2489 0.2489 0.2477 0.2719 0.2719 0.2674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.49838126 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402709.71039654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80448984 PAW double counting = 61844.27258292 -60222.83913786 entropy T*S EENTRO = -0.00030944 eigenvalues EBANDS = -2484.98600475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91012981 eV energy without entropy = -416.90982038 energy(sigma->0) = -416.91002667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14192 total energy-change (2. order) :-0.1598318E-03 (-0.1744428E-03) number of electron 674.0000010 magnetization -0.0715613 augmentation part 200.2395922 magnetization -0.0462481 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.276254 electrons x Angstroem Tr[quadrupol] -14411.356548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002233 eV added-field ion interaction -21.280195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58542E-01 rms(broyden)= 0.58540E-01 rms(prec ) = 0.63236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9742 9.7898 4.1815 3.0365 2.2123 1.6721 1.3633 1.3633 1.3362 1.0208 1.0208 0.8215 0.8215 1.0830 1.0830 0.9020 0.9020 0.8053 0.7384 0.5844 0.5844 0.5375 0.5375 0.1091 0.1091 0.4230 0.3875 0.3525 0.3525 0.1677 0.1677 0.1809 0.1971 0.2917 0.2917 0.3199 0.3050 0.3017 0.2358 0.2443 0.2480 0.2702 0.2702 0.2671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.36985376 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402720.07404112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78530653 PAW double counting = 61843.82849627 -60222.39175310 entropy T*S EENTRO = -0.00027762 eigenvalues EBANDS = -2471.47813912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91028965 eV energy without entropy = -416.91001202 energy(sigma->0) = -416.91019711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14189 total energy-change (2. order) : 0.6362846E-02 (-0.1760870E-03) number of electron 674.0000010 magnetization -0.1111974 augmentation part 200.2327458 magnetization -0.0787019 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.316986 electrons x Angstroem Tr[quadrupol] -14411.684271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002940 eV added-field ion interaction -24.417809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48144E-01 rms(broyden)= 0.48142E-01 rms(prec ) = 0.52046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9759 9.9389 4.2286 3.2122 2.2125 1.5935 1.4556 1.3740 1.3740 1.0884 1.0884 0.7783 0.7783 1.0687 1.0687 0.9502 0.9502 0.8098 0.7413 0.5977 0.5977 0.5704 0.5704 0.4702 0.1150 0.1150 0.4015 0.3543 0.3543 0.3615 0.2929 0.2929 0.1667 0.1667 0.1809 0.1971 0.3198 0.2903 0.2903 0.2693 0.2693 0.2394 0.2435 0.2517 0.2517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.23153297 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402730.47387699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77634134 PAW double counting = 61842.70318826 -60221.25937049 entropy T*S EENTRO = -0.00030065 eigenvalues EBANDS = -2457.93170598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90392680 eV energy without entropy = -416.90362615 energy(sigma->0) = -416.90382658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12063 total energy-change (2. order) : 0.3504542E-02 (-0.4775378E-04) number of electron 674.0000010 magnetization -0.0872717 augmentation part 200.2293106 magnetization -0.0491709 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.337564 electrons x Angstroem Tr[quadrupol] -14411.862605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003334 eV added-field ion interaction -26.002985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43053E-01 rms(broyden)= 0.43052E-01 rms(prec ) = 0.46476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9255 7.3862 3.5869 3.3473 2.1955 1.5012 1.4102 1.4102 1.2423 1.1366 1.1366 1.0087 1.0087 0.9497 0.8253 0.7957 0.7167 0.6370 0.5929 0.5173 0.4191 0.1496 0.1496 0.2909 0.2909 0.3770 0.3521 0.3521 0.3562 0.1664 0.1664 0.1908 0.1908 0.3027 0.3027 0.2326 0.2467 0.2557 0.2757 0.2757 0.2689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.64596263 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402736.01874325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77154557 PAW double counting = 61842.08517173 -60220.63916186 entropy T*S EENTRO = -0.00032355 eigenvalues EBANDS = -2450.79513827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90042226 eV energy without entropy = -416.90009871 energy(sigma->0) = -416.90031441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15538 total energy-change (2. order) : 0.1438932E-01 (-0.3491171E-03) number of electron 674.0000010 magnetization -0.0734441 augmentation part 200.2186082 magnetization -0.0496053 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.391880 electrons x Angstroem Tr[quadrupol] -14412.347122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004493 eV added-field ion interaction -29.017761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32146E-01 rms(broyden)= 0.32142E-01 rms(prec ) = 0.34124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9507 8.3157 3.8033 3.3424 2.1989 1.4921 1.4921 1.4612 1.2077 1.2077 1.2153 0.9854 0.9854 1.0043 0.8700 0.7966 0.7490 0.6292 0.6292 0.5771 0.4649 0.4124 0.3611 0.3611 0.2799 0.2799 0.3575 0.1566 0.1566 0.1653 0.1653 0.1925 0.1925 0.3265 0.2319 0.2991 0.2991 0.2473 0.2558 0.2731 0.2731 0.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.63002754 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402750.13086350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76072244 PAW double counting = 61839.81174708 -60218.36236013 entropy T*S EENTRO = -0.00037969 eigenvalues EBANDS = -2433.64519142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88603293 eV energy without entropy = -416.88565324 energy(sigma->0) = -416.88590637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.5579338E-02 (-0.1415516E-04) number of electron 674.0000010 magnetization -0.0477763 augmentation part 200.2181061 magnetization -0.0258598 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.394482 electrons x Angstroem Tr[quadrupol] -14412.398627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004553 eV added-field ion interaction -29.210418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29211E-01 rms(broyden)= 0.29211E-01 rms(prec ) = 0.31326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9577 8.7534 3.7814 3.3375 2.2491 1.6321 1.6321 1.4185 1.2829 1.2829 1.1707 0.9953 0.9953 1.0203 0.8869 0.7957 0.7510 0.6423 0.6423 0.6043 0.1198 0.4583 0.4003 0.4003 0.4050 0.2950 0.2950 0.3527 0.3342 0.1641 0.1687 0.1776 0.2007 0.2007 0.2071 0.2348 0.3049 0.2967 0.2826 0.2554 0.2563 0.2701 0.2701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.43731104 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402751.39592906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75557453 PAW double counting = 61838.86362702 -60217.41484787 entropy T*S EENTRO = -0.00035989 eigenvalues EBANDS = -2432.18725279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89161227 eV energy without entropy = -416.89125238 energy(sigma->0) = -416.89149231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10427 total energy-change (2. order) :-0.1036660E-02 (-0.1854546E-04) number of electron 674.0000010 magnetization -0.0480281 augmentation part 200.2162184 magnetization -0.0323314 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.407008 electrons x Angstroem Tr[quadrupol] -14412.521408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004846 eV added-field ion interaction -30.137947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25333E-01 rms(broyden)= 0.25332E-01 rms(prec ) = 0.27103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9545 8.7388 3.6306 3.3618 2.3683 1.7847 1.7847 1.3211 1.3211 1.3412 1.1005 1.1005 0.9958 0.9958 0.8847 0.7865 0.7853 0.6863 0.6341 0.6113 0.5152 0.5152 0.4520 0.1262 0.1576 0.1665 0.1734 0.1777 0.1896 0.3545 0.3545 0.2960 0.2960 0.3325 0.3127 0.3127 0.2227 0.2391 0.2931 0.2495 0.2570 0.2692 0.2692 0.2803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.50948820 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402754.95957313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75160737 PAW double counting = 61837.74073017 -60216.29175841 entropy T*S EENTRO = -0.00042839 eigenvalues EBANDS = -2427.69297948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89264893 eV energy without entropy = -416.89222054 energy(sigma->0) = -416.89250613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11004 total energy-change (2. order) : 0.1143832E-02 (-0.3136187E-04) number of electron 674.0000010 magnetization -0.0442862 augmentation part 200.2133482 magnetization -0.0305624 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.425306 electrons x Angstroem Tr[quadrupol] -14412.617889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005292 eV added-field ion interaction -32.761847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20821E-01 rms(broyden)= 0.20820E-01 rms(prec ) = 0.22216E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9631 8.7338 3.5310 3.5310 2.8938 1.8091 1.8091 1.3769 1.3769 1.2565 1.1123 1.1123 0.9958 0.9958 0.8601 0.8601 0.8015 0.7427 0.6389 0.6389 0.6340 0.5251 0.4519 0.1104 0.3273 0.3273 0.3658 0.3658 0.1643 0.1660 0.1738 0.1738 0.1914 0.3364 0.3013 0.3013 0.2278 0.2278 0.3146 0.2983 0.2518 0.2587 0.2587 0.2729 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.88514309 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402759.68935716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74832685 PAW double counting = 61836.56759406 -60215.11785412 entropy T*S EENTRO = -0.00043643 eigenvalues EBANDS = -2420.33518616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89150510 eV energy without entropy = -416.89106867 energy(sigma->0) = -416.89135962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11771 total energy-change (2. order) : 0.9935563E-03 (-0.4868689E-04) number of electron 674.0000010 magnetization -0.0256648 augmentation part 200.2098927 magnetization -0.0149754 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.447000 electrons x Angstroem Tr[quadrupol] -14412.823168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005845 eV added-field ion interaction -34.432923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15759E-01 rms(broyden)= 0.15758E-01 rms(prec ) = 0.16987E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9283 7.7145 3.2538 3.2538 2.5133 1.8976 1.5496 1.4850 1.1060 0.9842 0.9842 0.9930 0.9930 0.9455 0.7907 0.7907 0.6783 0.5853 0.0877 0.5024 0.4384 0.4384 0.3648 0.3648 0.3924 0.3264 0.3264 0.1659 0.1692 0.1767 0.1883 0.1953 0.3190 0.3190 0.2895 0.2395 0.2760 0.2633 0.2633 0.2574 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.21351345 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402765.77141379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74341419 PAW double counting = 61835.19408892 -60213.74349255 entropy T*S EENTRO = -0.00044559 eigenvalues EBANDS = -2412.57644093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89051154 eV energy without entropy = -416.89006595 energy(sigma->0) = -416.89036301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9853 total energy-change (2. order) :-0.2978784E-03 (-0.1536486E-04) number of electron 674.0000010 magnetization -0.0068252 augmentation part 200.2087610 magnetization -0.0027484 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.455943 electrons x Angstroem Tr[quadrupol] -14412.830295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006082 eV added-field ion interaction -36.482182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12126E-01 rms(broyden)= 0.12126E-01 rms(prec ) = 0.13212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9409 7.7585 3.4766 3.4766 2.5140 1.9418 1.5404 1.4806 1.0249 1.0249 1.1069 1.0712 1.0712 0.9450 0.8476 0.7901 0.7043 0.7043 0.0900 0.5169 0.4730 0.4358 0.4358 0.3934 0.3934 0.3349 0.3349 0.1658 0.1693 0.1751 0.1883 0.1950 0.3272 0.3272 0.3168 0.2873 0.2752 0.2399 0.2626 0.2529 0.2529 0.2562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.16401820 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402768.01234934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73987674 PAW double counting = 61833.40712807 -60211.95831052 entropy T*S EENTRO = -0.00045687 eigenvalues EBANDS = -2408.28098044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89080942 eV energy without entropy = -416.89035255 energy(sigma->0) = -416.89065713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8176 total energy-change (2. order) :-0.8270331E-03 (-0.5159994E-05) number of electron 674.0000010 magnetization -0.0011637 augmentation part 200.2077652 magnetization -0.0011307 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.462206 electrons x Angstroem Tr[quadrupol] -14412.814116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006250 eV added-field ion interaction -38.362376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10179E-01 rms(broyden)= 0.10178E-01 rms(prec ) = 0.10867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9903 8.0054 5.2224 3.6607 2.5326 1.9227 1.5902 1.4611 1.2332 1.2332 1.0090 1.0090 1.0930 0.9243 0.9243 0.7815 0.7815 0.6727 0.6070 0.5000 0.4444 0.4444 0.0906 0.3851 0.3851 0.3364 0.3364 0.3441 0.3441 0.1647 0.1675 0.1748 0.1811 0.1950 0.3179 0.3068 0.2923 0.2341 0.2403 0.2713 0.2651 0.2575 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.28365584 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402769.61946084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73770002 PAW double counting = 61832.62391467 -60211.17449516 entropy T*S EENTRO = -0.00047877 eigenvalues EBANDS = -2404.79273696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89163646 eV energy without entropy = -416.89115769 energy(sigma->0) = -416.89147687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10883 total energy-change (2. order) :-0.3093225E-03 (-0.3159895E-04) number of electron 674.0000010 magnetization -0.0048788 augmentation part 200.2044458 magnetization -0.0062565 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.479919 electrons x Angstroem Tr[quadrupol] -14412.906844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006738 eV added-field ion interaction -41.264425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55198E-02 rms(broyden)= 0.55180E-02 rms(prec ) = 0.58197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0144 8.3129 6.1063 3.6793 2.5209 1.9002 1.7960 1.4627 1.2924 1.2924 1.0809 0.9815 0.9815 0.9461 0.9461 0.7933 0.7933 0.6879 0.6879 0.5132 0.0920 0.4461 0.4461 0.4012 0.4012 0.4062 0.3337 0.3337 0.1654 0.1677 0.1751 0.1798 0.1938 0.3405 0.3219 0.3219 0.3079 0.2904 0.2348 0.2401 0.2710 0.2651 0.2571 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.38111814 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402774.65299943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73406212 PAW double counting = 61831.76487566 -60210.31305902 entropy T*S EENTRO = -0.00049417 eigenvalues EBANDS = -2396.85571383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89194578 eV energy without entropy = -416.89145161 energy(sigma->0) = -416.89178105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8276 total energy-change (2. order) :-0.4784094E-04 (-0.7142156E-05) number of electron 674.0000010 magnetization -0.0086822 augmentation part 200.2031096 magnetization -0.0096831 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.487575 electrons x Angstroem Tr[quadrupol] -14412.898761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006955 eV added-field ion interaction -43.377430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31319E-02 rms(broyden)= 0.31305E-02 rms(prec ) = 0.32667E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0276 8.4678 6.4728 3.7245 2.5972 2.0112 2.0112 1.4497 1.3447 1.3447 1.0854 0.9653 0.9653 0.9550 0.9550 0.8010 0.8010 0.7535 0.6958 0.5867 0.5004 0.0927 0.4295 0.4295 0.4103 0.4103 0.3354 0.3354 0.1648 0.1671 0.1751 0.1791 0.1937 0.3320 0.3320 0.3238 0.3238 0.2267 0.2915 0.2915 0.2382 0.2708 0.2663 0.2572 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.26789713 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402776.69971131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73185775 PAW double counting = 61831.29023414 -60209.83821917 entropy T*S EENTRO = -0.00050513 eigenvalues EBANDS = -2392.69381178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89199362 eV energy without entropy = -416.89148849 energy(sigma->0) = -416.89182524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6958 total energy-change (2. order) :-0.2341812E-03 (-0.2074842E-05) number of electron 674.0000010 magnetization -0.0053038 augmentation part 200.2027079 magnetization -0.0054903 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.486353 electrons x Angstroem Tr[quadrupol] -14413.956427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006920 eV added-field ion interaction -22.953470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34866E-02 rms(broyden)= 0.34861E-02 rms(prec ) = 0.49814E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9569 7.9278 3.3763 3.3763 2.2103 2.2103 1.8819 1.4675 1.4675 1.1600 1.0884 1.0092 0.8389 0.8389 0.8353 0.7525 0.6990 0.5823 0.0471 0.4686 0.4686 0.4379 0.4135 0.3623 0.3623 0.1654 0.1674 0.1755 0.1908 0.1953 0.3327 0.3327 0.2309 0.3007 0.3007 0.2411 0.2989 0.2505 0.2654 0.2654 0.2786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.69189156 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402777.37834534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73002731 PAW double counting = 61831.06294110 -60209.61115740 entropy T*S EENTRO = -0.00049933 eigenvalues EBANDS = -2412.43735045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89222780 eV energy without entropy = -416.89172847 energy(sigma->0) = -416.89206136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6170 total energy-change (2. order) : 0.1271237E-04 (-0.7039210E-06) number of electron 674.0000010 magnetization -0.0022959 augmentation part 200.2024874 magnetization -0.0035729 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.487520 electrons x Angstroem Tr[quadrupol] -14414.407324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006953 eV added-field ion interaction -14.281116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21005E-02 rms(broyden)= 0.21001E-02 rms(prec ) = 0.29627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9656 8.2944 3.3565 3.3565 2.3306 2.3306 1.9329 1.4841 1.4841 1.2381 1.0596 1.0351 1.0351 0.8488 0.7924 0.7901 0.6993 0.5821 0.0348 0.4696 0.4696 0.4806 0.4139 0.3997 0.3471 0.3471 0.1644 0.1674 0.1752 0.1910 0.1936 0.3309 0.3309 0.2954 0.2954 0.2329 0.2411 0.2970 0.2505 0.2666 0.2666 0.2779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.36421254 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402777.56692707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72952146 PAW double counting = 61830.86834223 -60209.41649318 entropy T*S EENTRO = -0.00050458 eigenvalues EBANDS = -2420.92063124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89221509 eV energy without entropy = -416.89171050 energy(sigma->0) = -416.89204689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 107) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6664 total energy-change (2. order) :-0.2930433E-03 (-0.9062739E-06) number of electron 674.0000010 magnetization 0.0001876 augmentation part 200.2023940 magnetization -0.0014640 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.489745 electrons x Angstroem Tr[quadrupol] -14414.633273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007017 eV added-field ion interaction -9.962667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16938E-02 rms(broyden)= 0.16932E-02 rms(prec ) = 0.21888E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9764 8.6011 3.3841 3.3841 2.3280 2.3280 1.8587 1.6812 1.4528 1.4528 1.2102 1.0829 1.0398 0.8418 0.8418 0.8216 0.6976 0.0103 0.5963 0.5827 0.4966 0.4966 0.4095 0.4040 0.1645 0.1663 0.1749 0.3570 0.3570 0.1879 0.1937 0.3380 0.3380 0.3221 0.2865 0.2865 0.2355 0.2416 0.2499 0.2730 0.2730 0.2695 0.2903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.68259721 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402777.57576572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72859184 PAW double counting = 61830.80007463 -60209.34843202 entropy T*S EENTRO = -0.00051290 eigenvalues EBANDS = -2425.22932592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89250813 eV energy without entropy = -416.89199523 energy(sigma->0) = -416.89233716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 108) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6325 total energy-change (2. order) :-0.3329618E-03 (-0.8457909E-06) number of electron 674.0000010 magnetization -0.0023934 augmentation part 200.2021769 magnetization -0.0040556 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.491508 electrons x Angstroem Tr[quadrupol] -14414.640924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007067 eV added-field ion interaction -9.998534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24760E-02 rms(broyden)= 0.24757E-02 rms(prec ) = 0.35621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9793 8.6395 3.3928 3.3928 2.6048 2.0749 2.0749 1.7681 1.5122 1.5122 1.2361 1.0633 1.0334 0.8839 0.8586 0.8371 0.7014 0.0107 0.5364 0.5364 0.5904 0.5844 0.4811 0.4260 0.3955 0.3686 0.3354 0.3354 0.1643 0.1663 0.1742 0.1910 0.1910 0.3257 0.3157 0.2816 0.2816 0.2355 0.2410 0.2496 0.2906 0.2719 0.2719 0.2695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.64668049 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402777.70213720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72774418 PAW double counting = 61830.85134752 -60209.39960311 entropy T*S EENTRO = -0.00052232 eigenvalues EBANDS = -2425.06661540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89284109 eV energy without entropy = -416.89231877 energy(sigma->0) = -416.89266698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 109) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6030 total energy-change (2. order) :-0.8479825E-04 (-0.7972083E-06) number of electron 674.0000010 magnetization -0.0041439 augmentation part 200.2017506 magnetization -0.0052140 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.494159 electrons x Angstroem Tr[quadrupol] -14414.589479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007144 eV added-field ion interaction -11.526821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24210E-02 rms(broyden)= 0.24207E-02 rms(prec ) = 0.35878E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9883 8.6475 3.2862 3.2862 3.2596 2.1772 2.1772 1.6501 1.5838 1.5838 1.2418 1.0594 1.0222 1.0222 0.8492 0.8223 0.7313 0.6870 0.6870 0.0109 0.5814 0.5099 0.5099 0.4217 0.3965 0.1635 0.1654 0.1739 0.3681 0.3310 0.3310 0.1914 0.1914 0.3449 0.3248 0.2740 0.2740 0.2334 0.2408 0.2489 0.3004 0.3004 0.2769 0.2769 0.2691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.11831657 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402778.18292796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72670581 PAW double counting = 61830.76602828 -60209.31413387 entropy T*S EENTRO = -0.00052597 eigenvalues EBANDS = -2423.05665350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89292589 eV energy without entropy = -416.89239993 energy(sigma->0) = -416.89275057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 110) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4857 total energy-change (2. order) :-0.1129119E-03 (-0.2670191E-06) number of electron 674.0000010 magnetization -0.0028055 augmentation part 200.2016471 magnetization -0.0033688 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.494734 electrons x Angstroem Tr[quadrupol] -14414.522096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007160 eV added-field ion interaction -13.016331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14904E-02 rms(broyden)= 0.14900E-02 rms(prec ) = 0.21639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9694 7.8300 3.4288 3.4288 2.2659 1.9637 1.9637 1.5039 1.5039 1.1839 1.0933 0.9895 0.8754 0.8754 0.7936 0.7563 0.0013 0.6593 0.6593 0.6092 0.4737 0.4737 0.4528 0.4099 0.1668 0.1736 0.1813 0.3895 0.2027 0.3323 0.3323 0.3299 0.3071 0.3071 0.2425 0.2957 0.2481 0.2799 0.2581 0.2674 0.2674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.62878963 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402778.30051135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72604605 PAW double counting = 61830.73112299 -60209.27905686 entropy T*S EENTRO = -0.00052219 eigenvalues EBANDS = -2421.44917182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89303880 eV energy without entropy = -416.89251662 energy(sigma->0) = -416.89286474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 111) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5732 total energy-change (2. order) :-0.1779610E-03 (-0.3787055E-06) number of electron 674.0000010 magnetization -0.0017038 augmentation part 200.2019134 magnetization -0.0022636 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.492802 electrons x Angstroem Tr[quadrupol] -14414.505930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007105 eV added-field ion interaction -12.965509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33871E-03 rms(broyden)= 0.33661E-03 rms(prec ) = 0.36521E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9708 7.8099 4.0675 3.2830 2.1639 2.0056 2.0056 1.5003 1.5003 1.1947 1.1947 0.9873 0.8713 0.8713 0.8122 0.7405 0.7405 0.0057 0.6456 0.5534 0.5534 0.4770 0.4770 0.4083 0.4083 0.1664 0.1717 0.1825 0.2028 0.3554 0.3291 0.3291 0.3219 0.3073 0.3073 0.2419 0.2481 0.2896 0.2578 0.2804 0.2677 0.2677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.67966792 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402777.88240172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72604384 PAW double counting = 61830.82782955 -60209.37559304 entropy T*S EENTRO = -0.00051461 eigenvalues EBANDS = -2421.91851344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89321676 eV energy without entropy = -416.89270215 energy(sigma->0) = -416.89304523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 112) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4600 total energy-change (2. order) :-0.1030876E-03 (-0.1924903E-06) number of electron 674.0000010 magnetization -0.0019853 augmentation part 200.2019959 magnetization -0.0026068 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.492255 electrons x Angstroem Tr[quadrupol] -14414.424586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007089 eV added-field ion interaction -14.419810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54213E-03 rms(broyden)= 0.54104E-03 rms(prec ) = 0.75436E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9765 7.8473 4.2376 3.2235 2.2322 2.0970 2.0970 1.6009 1.5009 1.2907 1.0935 0.9834 0.9322 0.9322 0.8074 0.7612 0.7612 0.0065 0.6497 0.6497 0.6368 0.4616 0.4616 0.4510 0.4183 0.1655 0.1726 0.1784 0.3820 0.2021 0.3525 0.3228 0.3228 0.3145 0.3058 0.3058 0.2420 0.2480 0.2934 0.2582 0.2785 0.2675 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.22538248 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402777.70364721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72599487 PAW double counting = 61830.86730946 -60209.41502843 entropy T*S EENTRO = -0.00051444 eigenvalues EBANDS = -2420.64308132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89331985 eV energy without entropy = -416.89280541 energy(sigma->0) = -416.89314837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 113) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3634 total energy-change (2. order) :-0.8249782E-04 (-0.8502457E-07) number of electron 674.0000010 magnetization -0.0023017 augmentation part 200.2019674 magnetization -0.0027251 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.492578 electrons x Angstroem Tr[quadrupol] -14414.351149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007098 eV added-field ion interaction -15.898925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54480E-03 rms(broyden)= 0.54379E-03 rms(prec ) = 0.76116E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9805 7.8588 4.5201 3.2281 2.2238 2.1074 2.1074 1.6775 1.4984 1.3824 1.1289 1.1289 1.0209 0.9042 0.0067 0.7744 0.7744 0.8017 0.6944 0.6944 0.6322 0.4925 0.4475 0.4475 0.4107 0.4107 0.1650 0.1726 0.1782 0.1969 0.3620 0.2279 0.3331 0.3331 0.3135 0.3068 0.3068 0.2450 0.2530 0.2995 0.2590 0.2708 0.2818 0.2818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.74625792 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402777.71150444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72581654 PAW double counting = 61830.88372659 -60209.43134159 entropy T*S EENTRO = -0.00051225 eigenvalues EBANDS = -2419.15610987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89340235 eV energy without entropy = -416.89289009 energy(sigma->0) = -416.89323160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 114) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4063 total energy-change (2. order) :-0.9815594E-04 (-0.1239466E-06) number of electron 674.0000010 magnetization -0.0026315 augmentation part 200.2019028 magnetization -0.0027844 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.493240 electrons x Angstroem Tr[quadrupol] -14414.279985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007117 eV added-field ion interaction -17.391924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36632E-03 rms(broyden)= 0.36480E-03 rms(prec ) = 0.50800E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9995 7.8689 4.9746 3.5446 2.2815 2.1573 2.1573 1.8131 1.5487 1.4201 1.1761 1.1761 1.0232 0.9079 0.8078 0.8078 0.8020 0.7652 0.0065 0.6845 0.6283 0.5488 0.4738 0.4738 0.4264 0.4264 0.1650 0.1725 0.1765 0.1822 0.2034 0.3694 0.3645 0.3238 0.3238 0.3145 0.3060 0.3060 0.2448 0.2517 0.2574 0.2709 0.2709 0.2925 0.2818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.25324061 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402777.76611162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72546455 PAW double counting = 61830.89155291 -60209.43906074 entropy T*S EENTRO = -0.00051514 eigenvalues EBANDS = -2417.60833581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89350051 eV energy without entropy = -416.89298536 energy(sigma->0) = -416.89332879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 115) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4182 total energy-change (2. order) :-0.9552910E-04 (-0.1541591E-06) number of electron 674.0000010 magnetization -0.0011060 augmentation part 200.2018020 magnetization -0.0010240 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.494118 electrons x Angstroem Tr[quadrupol] -14414.135097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007143 eV added-field ion interaction -20.371430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22796E-03 rms(broyden)= 0.22544E-03 rms(prec ) = 0.23872E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0084 7.7883 5.1680 2.6709 2.2448 2.0882 1.6571 1.6571 1.3196 1.3196 1.1927 0.9857 0.9857 0.8710 0.8710 0.8444 0.7332 0.7332 0.0049 0.6406 0.6031 0.4562 0.4562 0.4275 0.1664 0.1743 0.1817 0.2011 0.3771 0.3536 0.3301 0.3301 0.2470 0.2557 0.2557 0.2693 0.3084 0.3059 0.2870 0.2870 0.2860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.27370845 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402777.85793783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72497832 PAW double counting = 61830.88641636 -60209.43388707 entropy T*S EENTRO = -0.00051701 eigenvalues EBANDS = -2414.53662200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89359603 eV energy without entropy = -416.89307902 energy(sigma->0) = -416.89342370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 116) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3326 total energy-change (2. order) :-0.6953877E-04 (-0.7230155E-07) number of electron 674.0000010 magnetization -0.0007012 augmentation part 200.2018885 magnetization -0.0008531 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.493504 electrons x Angstroem Tr[quadrupol] -14414.052910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007125 eV added-field ion interaction -21.818539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13853E-03 rms(broyden)= 0.13449E-03 rms(prec ) = 0.16093E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0438 8.0181 6.0779 2.8378 2.5178 1.8931 1.8931 1.8496 1.4399 1.3031 1.1783 0.9921 0.9921 0.9341 0.8105 0.8105 0.7783 0.7783 0.0048 0.6684 0.6341 0.4953 0.4567 0.4388 0.4007 0.1659 0.1743 0.1807 0.3720 0.2007 0.3479 0.3321 0.3272 0.2462 0.2562 0.2562 0.3063 0.3032 0.2693 0.2867 0.2867 0.2807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.82661799 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402777.67254764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72502112 PAW double counting = 61830.92362944 -60209.47109656 entropy T*S EENTRO = -0.00051598 eigenvalues EBANDS = -2413.27503869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89366557 eV energy without entropy = -416.89314960 energy(sigma->0) = -416.89349358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 117) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3806 total energy-change (2. order) :-0.9591712E-04 (-0.9021590E-07) number of electron 674.0000010 magnetization -0.0005245 augmentation part 200.2018763 magnetization -0.0006133 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.494103 electrons x Angstroem Tr[quadrupol] -14414.799586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007142 eV added-field ion interaction -7.102884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38659E-03 rms(broyden)= 0.38515E-03 rms(prec ) = 0.56049E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0666 8.0799 6.8647 3.0112 2.5517 1.9604 1.9604 1.9427 1.4426 1.3234 1.1434 1.1434 0.9913 0.9913 0.8364 0.8364 0.7563 0.7563 0.7135 0.0057 0.6306 0.5662 0.4715 0.4565 0.4080 0.1659 0.1744 0.1807 0.3779 0.3779 0.2001 0.3443 0.3356 0.2458 0.2561 0.2561 0.2677 0.2799 0.2886 0.2886 0.2993 0.3105 0.3053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.54225549 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402777.64049021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72482690 PAW double counting = 61830.92498804 -60209.47235479 entropy T*S EENTRO = -0.00051770 eigenvalues EBANDS = -2428.02273397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89376149 eV energy without entropy = -416.89324379 energy(sigma->0) = -416.89358892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 118) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3295 total energy-change (2. order) :-0.4726913E-04 (-0.4502624E-07) number of electron 674.0000010 magnetization -0.0005186 augmentation part 200.2018696 magnetization -0.0005688 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.494176 electrons x Angstroem Tr[quadrupol] -14415.023851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007144 eV added-field ion interaction -2.680653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25958E-03 rms(broyden)= 0.25746E-03 rms(prec ) = 0.37215E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0916 8.5222 7.6876 3.1434 2.5677 2.0074 2.0074 1.9263 1.4378 1.4184 1.1665 1.1665 0.9972 0.9972 0.8223 0.8223 0.8152 0.7603 0.7603 0.0033 0.6183 0.6183 0.4928 0.4558 0.4449 0.4176 0.1658 0.1746 0.1797 0.3746 0.2005 0.3470 0.3421 0.3367 0.2402 0.2418 0.2548 0.3052 0.3029 0.2627 0.2956 0.2714 0.2860 0.2813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.96448449 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402777.63199746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72473208 PAW double counting = 61830.92010478 -60209.46748339 entropy T*S EENTRO = -0.00051744 eigenvalues EBANDS = -2432.45339656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89380876 eV energy without entropy = -416.89329132 energy(sigma->0) = -416.89363628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 119) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3152 total energy-change (2. order) :-0.3171829E-04 (-0.3758819E-07) number of electron 674.0000010 magnetization -0.0004743 augmentation part 200.2018913 magnetization -0.0004489 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.493998 electrons x Angstroem Tr[quadrupol] -14415.097493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007139 eV added-field ion interaction -1.205788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83767E-04 rms(broyden)= 0.76917E-04 rms(prec ) = 0.89099E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0978 8.7910 7.8620 3.4314 2.5787 2.0066 2.0066 1.9387 1.4581 1.4581 1.2232 1.2232 0.9922 0.9922 0.8440 0.8440 0.8288 0.7271 0.7271 0.0012 0.6491 0.6491 0.5785 0.4638 0.4521 0.4094 0.1660 0.1793 0.1741 0.1927 0.1991 0.3879 0.3482 0.3389 0.3389 0.3413 0.2449 0.2551 0.3027 0.3027 0.2972 0.2622 0.2715 0.2825 0.2803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.43935393 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402777.60308413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72469384 PAW double counting = 61830.91978505 -60209.46718816 entropy T*S EENTRO = -0.00051610 eigenvalues EBANDS = -2433.95714966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89384048 eV energy without entropy = -416.89332438 energy(sigma->0) = -416.89366845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 120) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2665 total energy-change (2. order) :-0.1304731E-04 (-0.1304808E-07) number of electron 674.0000010 magnetization -0.0003593 augmentation part 200.2019027 magnetization -0.0003191 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.493898 electrons x Angstroem Tr[quadrupol] -14415.096812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007136 eV added-field ion interaction -1.205544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81881E-04 rms(broyden)= 0.74903E-04 rms(prec ) = 0.10489E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0949 9.1162 6.5423 3.2674 2.4206 1.9462 1.9462 1.8054 1.4772 1.2004 1.2004 0.9934 0.9934 0.0049 0.8425 0.8188 0.7628 0.6930 0.6930 0.5789 0.5789 0.5114 0.4713 0.1664 0.1746 0.1760 0.1806 0.1998 0.3799 0.2449 0.3644 0.2588 0.3435 0.3365 0.3365 0.2702 0.2783 0.2836 0.3212 0.3074 0.3074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.43960148 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402777.59008599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72469861 PAW double counting = 61830.92198757 -60209.46941893 entropy T*S EENTRO = -0.00051590 eigenvalues EBANDS = -2433.97038512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89385352 eV energy without entropy = -416.89333762 energy(sigma->0) = -416.89368156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 121) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2614 total energy-change (2. order) :-0.9554155E-05 (-0.1364676E-07) number of electron 674.0000010 magnetization -0.0003593 augmentation part 200.2019027 magnetization -0.0003191 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.493815 electrons x Angstroem Tr[quadrupol] -14415.096682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007134 eV added-field ion interaction -1.205341 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.43980709 Ewald energy TEWEN = 352764.09963143 -Hartree energ DENC = -402777.58945117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72471074 PAW double counting = 61830.92161269 -60209.46906171 entropy T*S EENTRO = -0.00051554 eigenvalues EBANDS = -2433.97122991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89386308 eV energy without entropy = -416.89334754 energy(sigma->0) = -416.89369123 -------------------------------------------------------------------------------------------------------- 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 -73.6830 2 -73.6734 3 -73.6768 4 -73.6776 5 -73.6867 6 -73.6830 7 -73.6828 8 -73.6872 9 -73.6844 10 -73.6726 11 -73.6810 12 -73.6679 13 -73.6809 14 -73.6689 15 -73.6899 16 -73.6810 17 -74.1934 18 -74.2080 19 -74.1977 20 -74.1951 21 -74.1877 22 -74.2044 23 -74.1983 24 -74.2163 25 -74.2018 26 -74.1925 27 -74.1946 28 -74.1918 29 -74.1999 30 -74.1973 31 -74.1955 32 -74.2111 33 -74.2423 34 -74.1929 35 -74.2223 36 -74.2031 37 -74.1838 38 -74.1868 39 -74.1924 40 -74.1897 41 -74.2063 42 -74.1951 43 -74.1983 44 -74.1995 45 -74.1875 46 -74.1984 47 -74.2112 48 -74.1845 49 -73.7978 50 -73.6426 51 -73.7023 52 -73.6670 53 -73.7134 54 -73.6692 55 -73.6975 56 -73.6855 57 -73.6714 58 -73.6871 59 -73.6782 60 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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) -37.70027 E6 (eV) : -19.9331 E8 (eV) : -17.7671 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65228 1353.65228 1353.65228 Ewald 388394.67988387633.12979************ -487.10409 -169.01838 31.22314 Hartree398708.47381398100.05010************ -301.80317 -115.75308 74.89677 E(xc) -2990.86115 -2991.37415 -3010.37720 -0.72884 -0.21883 -0.19663 Local ************************805094.84948 767.89067 287.30514 -107.10610 n-local 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-.611E+01 0.570E-04 -.347E-04 -.168E-02 ----------------------------------------------------------------------------------------------- -.511E+02 0.165E+01 -.167E+02 -.227E-12 0.313E-12 0.614E-11 0.511E+02 -.165E+01 0.163E+02 0.967E-04 0.423E-04 0.427E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00387 6.36696 0.01798 0.002159 -0.002966 -0.006924 9.61992 8.76669 0.01336 -0.001313 -0.001531 -0.000188 8.23396 6.36717 0.01492 -0.001837 -0.001453 -0.019806 6.84574 8.76792 0.01986 -0.000132 -0.001301 -0.012344 12.38953 3.96470 0.01945 0.004797 -0.003318 -0.007802 11.00590 1.56273 0.02795 0.001648 -0.003828 -0.005506 9.61986 3.96441 0.01874 0.000519 -0.003947 -0.016239 2.69180 1.56666 0.02332 0.000463 -0.000611 0.001426 15.16086 8.76676 0.02406 0.002878 -0.002155 -0.008478 13.77291 6.36756 0.01432 0.001833 -0.002684 -0.002977 12.38898 8.76529 0.02002 0.003023 -0.003985 0.003364 5.45941 6.36703 0.01112 0.000593 -0.002435 -0.008032 8.23227 1.56154 0.02414 0.001218 -0.001967 -0.004640 6.84783 3.96327 0.01559 -0.002710 -0.000867 -0.013859 5.46115 1.56372 0.02778 0.000095 -0.002803 0.000568 4.07465 3.96362 0.01863 0.001037 0.001349 -0.005334 12.39023 7.16232 2.31731 0.003823 -0.000537 -0.008969 11.00816 4.75974 2.31268 0.002987 0.001522 -0.024924 9.62170 7.16582 2.31072 0.000931 0.000674 -0.022597 13.77744 4.76193 2.30988 0.006199 0.000454 -0.003060 11.00647 9.56197 2.32181 0.002490 0.004819 -0.008971 4.08468 2.36646 2.32923 0.003330 0.007271 -0.001061 8.23821 9.56971 2.31110 -0.001390 0.004424 -0.010692 12.39948 2.36202 2.32282 0.006646 0.007453 -0.006648 8.23559 4.76080 2.30415 -0.003100 0.002590 -0.022430 6.84644 7.16413 2.30355 0.005270 -0.001859 -0.019891 5.46239 4.76051 2.30498 0.007463 0.005532 -0.010578 15.16110 7.16127 2.31003 0.000941 0.000891 -0.013402 9.62147 2.35806 2.31676 -0.002606 0.007835 -0.012892 13.77509 9.56255 2.32346 0.002790 0.000357 -0.009625 6.84805 2.36187 2.32139 0.003325 0.008000 -0.012089 16.54977 9.56167 2.32607 0.002858 0.005725 -0.018326 5.46878 3.16149 4.58552 0.031341 0.020881 0.042735 4.07291 5.55784 4.55309 0.003446 0.005098 0.003861 2.69532 3.15860 4.58459 0.014546 0.009650 0.008631 12.38878 5.55439 4.56958 0.008156 0.004522 -0.013601 6.84689 0.75893 4.58628 0.005050 0.007372 -0.006379 11.00546 7.96159 4.57932 0.005092 0.010933 -0.016874 4.07771 0.76360 4.58412 0.004868 0.007463 -0.009530 13.77784 7.96585 4.57342 0.004333 0.003036 -0.007801 9.62853 5.55842 4.55624 -0.003994 0.011137 -0.022022 8.24243 3.15449 4.56182 -0.019648 0.008270 -0.010645 6.85396 5.56288 4.54262 0.008426 0.000162 -0.017225 11.01543 3.14705 4.56967 0.005237 0.008560 -0.028305 8.23346 7.98157 4.55169 0.002839 -0.009534 -0.013378 1.30734 0.76255 4.58485 0.002413 0.011065 -0.015749 5.46261 7.96582 4.56969 0.004687 0.011794 -0.034558 9.62238 0.75809 4.58527 -0.002063 0.013783 -0.015737 6.84837 3.95552 6.83615 -0.022479 0.010987 -0.014106 5.45747 1.54754 6.89012 0.007568 0.009730 -0.004669 4.05584 3.96323 6.86628 0.020131 0.024517 0.024693 8.23609 1.55234 6.87956 0.007892 0.007691 -0.006884 5.46502 6.37516 6.81574 0.001131 0.038216 -0.039695 15.15985 8.76116 6.88671 0.006442 0.009970 -0.013701 13.76260 6.36846 6.84535 0.010091 0.008071 0.006981 12.38983 8.76042 6.88633 0.006097 0.014096 -0.010559 2.68607 1.55359 6.89010 0.012464 0.012945 -0.011906 12.38680 3.95672 6.87859 0.007984 0.011955 -0.017629 11.00546 1.55382 6.88995 0.006113 0.011767 -0.025338 9.64392 3.95510 6.83862 0.044951 0.001520 -0.063025 9.62228 8.76667 6.87961 0.000373 -0.002079 -0.018406 8.25793 6.39102 6.80798 0.039156 0.106864 -0.148613 6.85150 8.76607 6.87873 0.004671 0.001842 -0.020368 11.00912 6.36219 6.87697 -0.004343 0.003953 -0.025821 8.22861 3.88821 9.28242 -0.199769 0.553212 -0.189592 8.10035 5.35257 8.80279 0.906486 1.325038 -0.677024 5.56447 4.82726 9.48926 0.357847 0.018680 0.021630 4.67539 6.08645 9.45065 -0.061672 0.186935 0.011388 7.59413 4.64554 9.19606 -1.194265 -1.829502 -0.046168 4.64501 5.11906 9.35323 -0.347638 -0.252444 0.100792 8.74345 3.70055 11.11221 0.582678 -0.005788 0.214162 6.55644 4.95560 11.57102 0.492443 -0.009504 0.148252 7.51826 3.90407 11.84832 -0.815312 -0.403510 1.275109 ----------------------------------------------------------------------------------- total drift: -0.000361 0.000094 0.006334 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.5941347130 eV energy without entropy= -454.5936191713 energy(sigma->0) = -454.59396287 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.213 7.203 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.198 7.835 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.197 7.836 20 0.366 0.274 7.198 7.837 21 0.365 0.272 7.198 7.836 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.274 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.274 7.197 7.836 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.273 7.196 7.834 33 0.366 0.276 7.189 7.832 34 0.366 0.274 7.200 7.839 35 0.366 0.275 7.193 7.834 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.198 7.836 41 0.367 0.274 7.198 7.839 42 0.366 0.274 7.198 7.839 43 0.367 0.275 7.199 7.841 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.202 7.841 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.196 7.836 48 0.365 0.273 7.199 7.837 49 0.361 0.221 7.206 7.789 50 0.374 0.212 7.208 7.794 51 0.363 0.212 7.207 7.782 52 0.375 0.214 7.206 7.796 53 0.372 0.217 7.216 7.805 54 0.375 0.214 7.204 7.793 55 0.377 0.216 7.207 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.214 7.203 7.792 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.378 0.218 7.215 7.811 61 0.377 0.217 7.200 7.794 62 0.383 0.224 7.222 7.830 63 0.375 0.215 7.203 7.793 64 0.376 0.216 7.203 7.794 65 1.151 0.638 0.353 2.142 66 1.210 0.725 0.384 2.319 67 1.174 0.659 0.357 2.190 68 1.183 0.637 0.355 2.175 69 0.148 0.643 0.000 0.791 70 0.147 0.639 0.000 0.787 71 0.155 0.625 0.000 0.780 72 0.156 0.621 0.000 0.777 73 0.522 0.696 0.114 1.332 -------------------------------------------------- tot 29.54 21.51 462.43 513.48 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): 10268.576 User time (sec): 9362.374 System time (sec): 906.202 Elapsed time (sec): 10273.132 Maximum memory used (kb): 216120. Average memory used (kb): N/A Minor page faults: 530193 Major page faults: 8 Voluntary context switches: 5595