vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.23 19:33:45 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 0.000- 1 2.77 2 2.77 7 2.77 4 2.77 14 2.78 12 2.78 26 2.79 25 2.79 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 2 2.77 3 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 10 2.77 16 2.77 6 2.77 8 2.77 1 2.77 18 2.79 20 2.79 24 2.80 6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 7 2.77 8 2.77 13 2.77 29 2.79 32 2.79 24 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 2.78 25 2.78 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.79 22 2.82 9 0.911 0.913 0.001- 13 2.77 11 2.77 12 2.77 6 2.77 10 2.77 4 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.000- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.77 16 2.78 28 2.79 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 15 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 10 2.77 4 2.77 16 2.77 3 2.78 14 2.78 26 2.79 28 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.78 29 2.80 30 2.80 31 2.80 14 0.411 0.413 0.000- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 8 2.77 2 2.77 16 2.77 14 2.77 13 2.77 11 2.77 21 2.80 31 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 19 2.77 40 2.77 21 2.77 28 2.77 36 2.77 18 2.77 30 2.77 38 2.77 20 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.77 20 2.77 17 2.77 24 2.77 44 2.77 25 2.77 29 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.079- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.78 38 2.78 26 2.78 18 2.78 25 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.75 24 2.76 18 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77 35 2.79 16 2.79 5 2.79 10 2.80 21 0.495 0.996 0.080- 30 2.77 19 2.77 23 2.77 17 2.77 38 2.77 37 2.77 31 2.77 22 2.77 39 2.78 15 2.80 11 2.80 2 2.81 22 0.246 0.247 0.080- 31 2.76 27 2.76 39 2.76 35 2.76 33 2.77 24 2.77 20 2.77 23 2.77 21 2.77 15 2.80 16 2.81 8 2.82 23 0.245 0.997 0.079- 45 2.74 24 2.76 21 2.77 22 2.77 19 2.78 32 2.78 26 2.78 39 2.78 46 2.78 8 2.79 2 2.80 4 2.80 24 0.996 0.246 0.080- 44 2.75 23 2.76 20 2.76 46 2.77 22 2.77 18 2.77 35 2.77 32 2.78 29 2.78 8 2.79 5 2.80 6 2.80 25 0.495 0.496 0.079- 43 2.74 42 2.77 41 2.77 31 2.77 29 2.77 27 2.77 18 2.77 19 2.78 26 2.78 7 2.78 14 2.79 3 2.79 26 0.245 0.746 0.079- 43 2.75 45 2.77 47 2.77 32 2.77 28 2.77 27 2.77 19 2.78 25 2.78 23 2.78 4 2.79 3 2.79 12 2.79 27 0.245 0.496 0.079- 43 2.75 22 2.76 34 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.78 16 2.79 14 2.79 33 2.79 12 2.80 28 0.995 0.746 0.079- 34 2.76 47 2.77 20 2.77 17 2.77 30 2.77 26 2.77 40 2.77 27 2.78 32 2.78 9 2.79 10 2.79 12 2.80 29 0.745 0.246 0.080- 42 2.75 32 2.77 44 2.77 25 2.77 30 2.77 31 2.77 18 2.77 48 2.78 24 2.78 6 2.79 13 2.80 7 2.80 30 0.745 0.996 0.080- 40 2.76 21 2.77 17 2.77 31 2.77 29 2.77 28 2.77 37 2.77 48 2.77 32 2.78 13 2.80 9 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 29 2.77 37 2.78 33 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.74 29 2.77 48 2.77 26 2.77 30 2.78 24 2.78 23 2.78 28 2.78 46 2.78 6 2.79 4 2.80 9 2.80 33 0.329 0.330 0.158- 49 2.72 22 2.77 37 2.77 35 2.77 34 2.77 42 2.77 43 2.77 39 2.78 31 2.78 27 2.79 51 2.81 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.76 53 2.77 36 2.77 33 2.77 40 2.78 43 2.79 47 2.79 55 2.81 51 2.82 35 0.079 0.329 0.158- 39 2.76 34 2.76 22 2.76 44 2.76 46 2.77 36 2.77 33 2.77 24 2.77 51 2.78 20 2.79 58 2.80 57 2.81 36 0.828 0.579 0.157- 41 2.76 18 2.77 20 2.77 34 2.77 17 2.77 35 2.77 44 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 39 2.77 40 2.77 38 2.77 33 2.77 21 2.77 30 2.77 42 2.77 31 2.78 48 2.78 52 2.79 56 2.80 50 2.81 38 0.578 0.829 0.158- 41 2.77 37 2.77 21 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.78 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.080 0.158- 45 2.75 22 2.76 35 2.76 37 2.77 46 2.77 38 2.77 21 2.78 33 2.78 23 2.78 61 2.79 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 37 2.77 48 2.77 17 2.77 47 2.77 38 2.77 28 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 62 2.76 19 2.76 36 2.76 38 2.77 25 2.77 60 2.77 43 2.77 42 2.78 44 2.79 45 2.80 64 2.83 42 0.580 0.329 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 33 2.77 37 2.77 44 2.78 41 2.78 49 2.78 60 2.79 43 2.79 52 2.82 43 0.329 0.580 0.156- 25 2.74 26 2.75 27 2.75 41 2.77 33 2.77 53 2.78 45 2.78 47 2.78 34 2.79 42 2.79 62 2.79 49 2.80 44 0.831 0.328 0.157- 24 2.75 46 2.75 60 2.75 48 2.76 35 2.76 29 2.77 36 2.77 18 2.77 42 2.78 41 2.79 58 2.81 59 2.82 45 0.327 0.832 0.156- 23 2.74 62 2.75 46 2.75 39 2.75 19 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.83 46 0.078 0.080 0.158- 44 2.75 45 2.75 35 2.77 47 2.77 24 2.77 39 2.77 48 2.77 32 2.78 23 2.78 63 2.79 57 2.80 59 2.80 47 0.077 0.831 0.157- 32 2.74 53 2.74 48 2.76 46 2.77 28 2.77 45 2.77 26 2.77 40 2.77 43 2.78 34 2.79 63 2.82 54 2.83 48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 30 2.77 46 2.77 29 2.78 37 2.78 52 2.79 54 2.80 59 2.81 49 0.411 0.412 0.235- 66 2.71 33 2.72 42 2.78 50 2.78 52 2.78 51 2.79 43 2.80 53 2.80 60 2.82 62 2.84 50 0.412 0.161 0.237- 61 2.74 56 2.76 57 2.77 52 2.78 49 2.78 39 2.80 51 2.81 37 2.81 33 2.81 51 0.158 0.414 0.237- 58 2.75 55 2.76 57 2.77 35 2.78 49 2.79 53 2.80 50 2.81 33 2.81 34 2.82 52 0.662 0.162 0.237- 54 2.76 56 2.76 59 2.77 50 2.78 49 2.78 37 2.79 48 2.79 60 2.80 42 2.82 53 0.160 0.666 0.234- 68 2.73 47 2.74 54 2.75 63 2.76 34 2.77 43 2.78 55 2.79 49 2.80 62 2.80 51 2.80 54 0.911 0.913 0.237- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.83 55 0.910 0.664 0.236- 64 2.75 56 2.76 51 2.76 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79 34 2.81 56 0.662 0.913 0.237- 55 2.76 50 2.76 64 2.76 52 2.76 61 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.163 0.237- 63 2.76 61 2.76 50 2.77 59 2.77 58 2.77 51 2.77 46 2.80 35 2.81 39 2.81 58 0.912 0.413 0.237- 60 2.73 51 2.75 57 2.77 64 2.77 59 2.77 55 2.78 35 2.80 36 2.81 44 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.76 54 2.77 57 2.77 52 2.77 58 2.77 46 2.80 48 2.81 44 2.82 60 0.665 0.412 0.235- 58 2.73 44 2.75 59 2.76 64 2.76 41 2.77 42 2.79 52 2.80 49 2.82 62 2.82 61 0.411 0.914 0.237- 62 2.73 50 2.74 57 2.76 56 2.77 63 2.77 64 2.78 39 2.79 38 2.80 45 2.83 62 0.412 0.668 0.234- 66 2.34 61 2.73 45 2.75 64 2.75 41 2.76 63 2.76 43 2.79 53 2.80 60 2.82 49 2.84 63 0.161 0.914 0.237- 57 2.76 53 2.76 62 2.76 59 2.76 61 2.77 54 2.78 46 2.79 45 2.82 47 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.76 56 2.76 58 2.77 61 2.78 38 2.80 36 2.81 41 2.83 65 0.543 0.401 0.319- 69 0.99 66 1.55 66 0.446 0.555 0.304- 69 0.99 65 1.55 62 2.34 49 2.71 67 0.253 0.497 0.324- 70 0.98 68 1.54 68 0.105 0.625 0.322- 70 0.98 67 1.54 53 2.73 69 0.444 0.468 0.311- 65 0.99 66 0.99 70 0.154 0.523 0.325- 67 0.98 68 0.98 71 0.589 0.401 0.388- 72 0.335 0.530 0.405- 73 0.468 0.401 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 : 3092.6661 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 position of ions in fractional coordinates (direct lattice) 0.661062000 0.663217720 0.000608660 0.411251550 0.913110300 0.000393010 0.411271500 0.663218540 0.000490390 0.160957780 0.913314320 0.000548850 0.911179190 0.413014790 0.000704720 0.911503640 0.162853130 0.000939530 0.661393530 0.412954010 0.000625000 0.161426940 0.163261470 0.000882940 0.910963460 0.913114450 0.000649360 0.910789610 0.663174070 0.000449770 0.661144040 0.912926470 0.000602770 0.160894050 0.663201600 0.000270010 0.661363070 0.162577300 0.000793850 0.411403140 0.412774950 0.000456210 0.411232600 0.162946060 0.001011290 0.161260150 0.412798270 0.000775640 0.744713890 0.746088670 0.079730320 0.745286700 0.495907610 0.079561840 0.494926070 0.746407700 0.079484700 0.994847700 0.496089720 0.079557770 0.495038880 0.995951330 0.079852110 0.245596400 0.246712970 0.080455890 0.244860970 0.996998570 0.079454020 0.995789960 0.246313420 0.079981980 0.495236100 0.495777050 0.079178740 0.244528560 0.746360360 0.078988560 0.245078530 0.495856690 0.079258360 0.994528950 0.746029130 0.079294760 0.745138480 0.245768660 0.079635730 0.744522640 0.996106990 0.079906390 0.494750700 0.246189160 0.079928050 0.994702120 0.996454250 0.079833050 0.328805730 0.329995230 0.158247220 0.077890570 0.579264410 0.156659160 0.079065260 0.329368260 0.158076930 0.828455710 0.578700750 0.157379460 0.577979510 0.079156740 0.157890430 0.578186540 0.829400450 0.157668610 0.328212420 0.079904410 0.157885900 0.827975610 0.830043940 0.157333780 0.579352390 0.579251380 0.156718690 0.579683890 0.328509400 0.156776160 0.328618140 0.580306150 0.155938910 0.830592150 0.327651470 0.157129160 0.326721570 0.832195160 0.156436980 0.078409460 0.080128330 0.157845810 0.077457490 0.831049710 0.156748230 0.828526180 0.079398430 0.157757660 0.411074870 0.412496560 0.234566400 0.411575390 0.161370940 0.237327680 0.158377930 0.414310710 0.236869810 0.662240310 0.161743600 0.236537440 0.160276670 0.666065620 0.233794270 0.911127400 0.913155920 0.236960400 0.909809710 0.664086940 0.235682640 0.661523880 0.912763800 0.237096260 0.161456820 0.162519400 0.237400540 0.911567730 0.412565810 0.236943510 0.912083610 0.162170700 0.237197970 0.665362220 0.412389920 0.234629120 0.411444940 0.914010150 0.236917020 0.412146650 0.667774650 0.233784460 0.161355870 0.913992490 0.236706120 0.662018380 0.663228940 0.236860110 0.542956610 0.400537940 0.318613330 0.445636180 0.554695820 0.304474000 0.252875860 0.497032420 0.324257340 0.105196310 0.624796080 0.322159190 0.444390640 0.467577600 0.311436530 0.154471540 0.523102710 0.324583160 0.588674790 0.400987670 0.387522880 0.335462990 0.529911950 0.404975260 0.468481300 0.401237170 0.407688560 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420551 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420551 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66106200 0.66321772 0.00060866 0.41125155 0.91311030 0.00039301 0.41127150 0.66321854 0.00049039 0.16095778 0.91331432 0.00054885 0.91117919 0.41301479 0.00070472 0.91150364 0.16285313 0.00093953 0.66139353 0.41295401 0.00062500 0.16142694 0.16326147 0.00088294 0.91096346 0.91311445 0.00064936 0.91078961 0.66317407 0.00044977 0.66114404 0.91292647 0.00060277 0.16089405 0.66320160 0.00027001 0.66136307 0.16257730 0.00079385 0.41140314 0.41277495 0.00045621 0.41123260 0.16294606 0.00101129 0.16126015 0.41279827 0.00077564 0.74471389 0.74608867 0.07973032 0.74528670 0.49590761 0.07956184 0.49492607 0.74640770 0.07948470 0.99484770 0.49608972 0.07955777 0.49503888 0.99595133 0.07985211 0.24559640 0.24671297 0.08045589 0.24486097 0.99699857 0.07945402 0.99578996 0.24631342 0.07998198 0.49523610 0.49577705 0.07917874 0.24452856 0.74636036 0.07898856 0.24507853 0.49585669 0.07925836 0.99452895 0.74602913 0.07929476 0.74513848 0.24576866 0.07963573 0.74452264 0.99610699 0.07990639 0.49475070 0.24618916 0.07992805 0.99470212 0.99645425 0.07983305 0.32880573 0.32999523 0.15824722 0.07789057 0.57926441 0.15665916 0.07906526 0.32936826 0.15807693 0.82845571 0.57870075 0.15737946 0.57797951 0.07915674 0.15789043 0.57818654 0.82940045 0.15766861 0.32821242 0.07990441 0.15788590 0.82797561 0.83004394 0.15733378 0.57935239 0.57925138 0.15671869 0.57968389 0.32850940 0.15677616 0.32861814 0.58030615 0.15593891 0.83059215 0.32765147 0.15712916 0.32672157 0.83219516 0.15643698 0.07840946 0.08012833 0.15784581 0.07745749 0.83104971 0.15674823 0.82852618 0.07939843 0.15775766 0.41107487 0.41249656 0.23456640 0.41157539 0.16137094 0.23732768 0.15837793 0.41431071 0.23686981 0.66224031 0.16174360 0.23653744 0.16027667 0.66606562 0.23379427 0.91112740 0.91315592 0.23696040 0.90980971 0.66408694 0.23568264 0.66152388 0.91276380 0.23709626 0.16145682 0.16251940 0.23740054 0.91156773 0.41256581 0.23694351 0.91208361 0.16217070 0.23719797 0.66536222 0.41238992 0.23462912 0.41144494 0.91401015 0.23691702 0.41214665 0.66777465 0.23378446 0.16135587 0.91399249 0.23670612 0.66201838 0.66322894 0.23686011 0.54295661 0.40053794 0.31861333 0.44563618 0.55469582 0.30447400 0.25287586 0.49703242 0.32425734 0.10519631 0.62479608 0.32215919 0.44439064 0.46757760 0.31143653 0.15447154 0.52310271 0.32458316 0.58867479 0.40098767 0.38752288 0.33546299 0.52991195 0.40497526 0.46848130 0.40123717 0.40768856 position of ions in cartesian coordinates (Angst): 11.00564167 6.36790919 0.01768304 9.62128525 8.76726193 0.01141789 8.23624410 6.36791706 0.01424701 6.84743440 8.76922083 0.01594542 12.39167848 3.96557661 0.02047382 11.00851713 1.56364028 0.02729561 9.62199310 3.96499302 0.01815776 2.69475592 1.56756097 0.02565154 15.16156386 8.76730178 0.01886547 13.77410456 6.36749008 0.01306690 12.39079906 8.76549688 0.01751192 5.46024063 6.36775441 0.00784444 8.23370477 1.56099189 0.02306326 6.84938222 3.96327377 0.01325400 5.46257765 1.56453255 0.02938041 4.07620136 3.96349768 0.02253421 12.39247267 7.16359764 2.31635806 11.01195731 4.76147505 2.31146331 9.62486879 7.16666082 2.30922221 13.77982449 4.76322358 2.31134507 11.00945199 9.56266311 2.31989635 4.09054341 2.36882360 2.33743762 8.24156002 9.57271822 2.30833088 12.40564896 2.36498731 2.32366939 8.23894774 4.76022147 2.30033333 6.84847440 7.16620628 2.29480814 5.46591744 4.76098614 2.30264649 15.16181702 7.16302597 2.30370399 9.62368140 2.35975677 2.31360999 13.77631620 9.56415768 2.32147332 6.84998832 2.36379422 2.32210259 16.55195591 9.56749191 2.31934262 5.47474786 3.16846127 4.59746335 4.07468784 5.56182841 4.55132637 2.70242485 3.16244139 4.59251601 12.39300333 5.55641641 4.57225283 6.84680199 0.76002633 4.58709774 11.00803535 7.96351874 4.58065333 4.08180409 0.76720511 4.58696613 13.78098876 7.96969724 4.57092571 9.63427230 5.56170330 4.55305586 8.24797213 3.15419501 4.55472551 6.86025399 5.57183072 4.53040137 11.02501084 3.14595757 4.56498101 8.23556089 7.99035225 4.54487151 1.31350513 0.76935509 4.58580142 5.46564540 7.97935417 4.55391407 9.62592748 0.76234693 4.58324045 6.84419948 3.96060080 6.81471957 5.45764653 1.54940898 6.89494141 4.05263061 3.97801943 6.88163918 8.23880907 1.55298709 6.87198303 5.46927235 6.39525340 6.79228733 15.16361133 8.76769995 6.88427104 13.76830095 6.37625503 6.84714903 12.39410855 8.76393500 6.88821810 2.69097357 1.56043596 6.89705817 12.39349729 3.96126571 6.88378034 11.01116418 1.55708791 6.89117302 9.66286656 3.95957689 6.81654173 9.62841761 8.77590187 6.88301074 8.27120337 6.41166272 6.79200232 6.85560739 8.77573231 6.87688359 11.01630716 6.36801692 6.88135737 8.24006704 3.84577967 9.25648556 8.01565164 5.32593220 8.84570392 5.55888325 4.77227495 9.42045766 4.62982634 5.99900240 9.35950134 7.51890702 4.48946342 9.04798221 4.61240380 5.02258979 9.42992351 8.74943295 3.85009777 11.25847416 6.65678445 5.08796896 11.76550788 7.41824293 3.85249336 11.84433579 -------------------------------------------------------------------------------------------------------- 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 4634 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8984 total energy-change (2. order) : 0.4223359E+04 (-0.2538342E+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 -0.000333 electrons x Angstroem Tr[quadrupol] -14396.659570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005152 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742257 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402938.32396396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61258869 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00392911 eigenvalues EBANDS = 2466.84240072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.35872056 eV energy without entropy = 4223.36264967 energy(sigma->0) = 4223.36003026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4328130E+04 (-0.3924605E+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 -0.000333 electrons x Angstroem Tr[quadrupol] -14396.659570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005152 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742257 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402938.32396396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61258869 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00050677 eigenvalues EBANDS = -1861.29174794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.77099222 eV energy without entropy = -104.77149899 energy(sigma->0) = -104.77116114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3225455E+03 (-0.3012399E+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 -0.000333 electrons x Angstroem Tr[quadrupol] -14396.659570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005152 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742257 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402938.32396396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61258869 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01217666 eigenvalues EBANDS = -2183.84896466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.31653905 eV energy without entropy = -427.32871571 energy(sigma->0) = -427.32059794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10752 total energy-change (2. order) :-0.8491687E+01 (-0.8394575E+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 -0.000333 electrons x Angstroem Tr[quadrupol] -14396.659570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005152 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742257 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402938.32396396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61258869 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01348611 eigenvalues EBANDS = -2192.34196120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.80822613 eV energy without entropy = -435.82171225 energy(sigma->0) = -435.81272151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.2928535E+00 (-0.2920625E+00) number of electron 674.0000009 magnetization 69.8746369 augmentation part 188.3442453 magnetization 53.6024151 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14396.659570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99464E+01 rms(broyden)= 0.99460E+01 rms(prec ) = 0.10022E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742257 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402938.32396396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61258869 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01356284 eigenvalues EBANDS = -2192.63489147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.10107968 eV energy without entropy = -436.11464252 energy(sigma->0) = -436.10560063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.4744618E+02 (-0.1116978E+02) number of electron 674.0000010 magnetization 67.1496804 augmentation part 199.2939107 magnetization 50.3249478 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.818256 electrons x Angstroem Tr[quadrupol] -14383.157694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019587 eV added-field ion interaction 9.310556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72787E+01 rms(broyden)= 0.72781E+01 rms(prec ) = 0.77951E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9035 0.9035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.94323971 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402094.69256881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05956363 PAW double counting = 52070.98550389 -50362.97995234 entropy T*S EENTRO = 0.01356783 eigenvalues EBANDS = -2912.70653175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.65489989 eV energy without entropy = -388.66846773 energy(sigma->0) = -388.65942251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11307 total energy-change (2. order) :-0.4056117E+03 (-0.4317334E+02) number of electron 674.0000009 magnetization 65.6295443 augmentation part 181.6910979 magnetization 46.1045339 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.321646 electrons x Angstroem Tr[quadrupol] -14390.512154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.169118 eV added-field ion interaction -317.128451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14803E+02 rms(broyden)= 0.14803E+02 rms(prec ) = 0.19947E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6072 1.0638 0.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1035.35470158 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402893.62300671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.86787307 PAW double counting = 55996.04690176 -54321.08719204 entropy T*S EENTRO = -0.02095175 eigenvalues EBANDS = -2150.52724598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -794.26664213 eV energy without entropy = -794.24569038 energy(sigma->0) = -794.25965822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10037 total energy-change (2. order) : 0.2951286E+03 (-0.1158719E+02) number of electron 674.0000010 magnetization 62.8182905 augmentation part 195.9327777 magnetization 50.6779344 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.514430 electrons x Angstroem Tr[quadrupol] -14398.306655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.184960 eV added-field ion interaction 111.133427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91486E+01 rms(broyden)= 0.91483E+01 rms(prec ) = 0.10307E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6273 1.3964 0.3253 0.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1464.60073777 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402621.05608674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.73030975 PAW double counting = 57951.89627820 -56301.52651302 entropy T*S EENTRO = -0.01633866 eigenvalues EBANDS = -2532.48866961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.13800437 eV energy without entropy = -499.12166572 energy(sigma->0) = -499.13255815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10177 total energy-change (2. order) : 0.8100585E+02 (-0.6568859E+01) number of electron 674.0000010 magnetization 60.3687635 augmentation part 200.6860671 magnetization 48.9228857 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.154905 electrons x Angstroem Tr[quadrupol] -14375.156810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000702 eV added-field ion interaction -5.460013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56905E+01 rms(broyden)= 0.56903E+01 rms(prec ) = 0.75152E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 1.6784 0.6477 0.3812 0.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.19155603 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -401991.07272581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.44674591 PAW double counting = 60711.03182437 -59090.45264562 entropy T*S EENTRO = -0.01611210 eigenvalues EBANDS = -2939.98307942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.13215870 eV energy without entropy = -418.11604660 energy(sigma->0) = -418.12678800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10318 total energy-change (2. order) : 0.1863507E+02 (-0.4200108E+01) number of electron 674.0000010 magnetization 58.6074517 augmentation part 199.7292396 magnetization 44.3393562 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.541810 electrons x Angstroem Tr[quadrupol] -14403.541780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.189010 eV added-field ion interaction -89.592262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44930E+01 rms(broyden)= 0.44925E+01 rms(prec ) = 0.65592E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6921 1.8041 0.5900 0.5900 0.3512 0.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1263.87099947 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402697.08604653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.98458214 PAW double counting = 61154.70052695 -59526.52154661 entropy T*S EENTRO = -0.00984622 eigenvalues EBANDS = -2140.15803565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.49708849 eV energy without entropy = -399.48724228 energy(sigma->0) = -399.49380642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10337 total energy-change (2. order) : 0.1090756E+02 (-0.2535734E+01) number of electron 674.0000010 magnetization 56.8571427 augmentation part 199.2715314 magnetization 40.5191350 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.952315 electrons x Angstroem Tr[quadrupol] -14417.707214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026531 eV added-field ion interaction -44.932013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45196E+01 rms(broyden)= 0.45194E+01 rms(prec ) = 0.56527E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6720 2.1014 0.7143 0.4383 0.4383 0.1269 0.2124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.69372611 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402962.51913756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.57054094 PAW double counting = 61580.44472677 -59953.33436933 entropy T*S EENTRO = -0.01388133 eigenvalues EBANDS = -1911.15341152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.58952798 eV energy without entropy = -388.57564665 energy(sigma->0) = -388.58490087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9989 total energy-change (2. order) : 0.1359288E+02 (-0.7985683E+00) number of electron 674.0000010 magnetization 55.8279904 augmentation part 200.3625663 magnetization 39.4731920 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.187047 electrons x Angstroem Tr[quadrupol] -14410.316309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001024 eV added-field ion interaction -8.825244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30578E+01 rms(broyden)= 0.30571E+01 rms(prec ) = 0.39136E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6373 2.0870 0.5717 0.5717 0.4195 0.4195 0.1261 0.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.82600362 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402769.70143077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.48904329 PAW double counting = 62301.25294494 -60683.30497528 entropy T*S EENTRO = 0.00040256 eigenvalues EBANDS = -2116.28091211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.99664580 eV energy without entropy = -374.99704836 energy(sigma->0) = -374.99677999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) : 0.5561445E+00 (-0.3577907E+00) number of electron 674.0000010 magnetization 55.1897243 augmentation part 200.8124569 magnetization 39.5623516 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.110861 electrons x Angstroem Tr[quadrupol] -14404.535199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000360 eV added-field ion interaction 4.238314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24250E+01 rms(broyden)= 0.24250E+01 rms(prec ) = 0.30724E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5972 2.0849 0.4818 0.4818 0.5108 0.5108 0.3602 0.1263 0.2206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.89022539 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402630.75321343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.30543893 PAW double counting = 62240.81658660 -60623.35440001 entropy T*S EENTRO = -0.00254655 eigenvalues EBANDS = -2265.06487021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.44050134 eV energy without entropy = -374.43795479 energy(sigma->0) = -374.43965249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10123 total energy-change (2. order) : 0.1689197E+01 (-0.1314905E+00) number of electron 674.0000010 magnetization 53.8998586 augmentation part 200.9402876 magnetization 38.0744528 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.184811 electrons x Angstroem Tr[quadrupol] -14401.436449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000999 eV added-field ion interaction 8.168313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15921E+01 rms(broyden)= 0.15921E+01 rms(prec ) = 0.19203E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6090 2.0994 0.6717 0.6717 0.4813 0.4813 0.5114 0.1262 0.2426 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.81958440 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402564.61258144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.07320331 PAW double counting = 62217.62226526 -60600.04327172 entropy T*S EENTRO = -0.01406366 eigenvalues EBANDS = -2332.31871841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.75130431 eV energy without entropy = -372.73724065 energy(sigma->0) = -372.74661643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10439 total energy-change (2. order) :-0.3116060E+01 (-0.1316234E+00) number of electron 674.0000010 magnetization 52.1455275 augmentation part 201.0536432 magnetization 36.6366985 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.326529 electrons x Angstroem Tr[quadrupol] -14395.964533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003119 eV added-field ion interaction 10.535057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11625E+01 rms(broyden)= 0.11624E+01 rms(prec ) = 0.12001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6224 2.0945 0.8817 0.8817 0.5394 0.5394 0.3882 0.1262 0.3127 0.2567 0.2034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.18420838 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402460.26087790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.85048296 PAW double counting = 62241.76287816 -60624.36347941 entropy T*S EENTRO = -0.01222125 eigenvalues EBANDS = -2438.75063309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.86736421 eV energy without entropy = -375.85514296 energy(sigma->0) = -375.86329046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10390 total energy-change (2. order) :-0.4883320E+01 (-0.1009636E+00) number of electron 674.0000010 magnetization 49.0333608 augmentation part 201.1077424 magnetization 33.5350651 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.497147 electrons x Angstroem Tr[quadrupol] -14393.019862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007230 eV added-field ion interaction 30.872809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11409E+01 rms(broyden)= 0.11409E+01 rms(prec ) = 0.13056E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6583 2.0103 1.1382 1.1382 0.6323 0.6323 0.4051 0.4051 0.1262 0.3085 0.2561 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.51784964 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402391.67238675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.60239805 PAW double counting = 62230.68760080 -60612.56763159 entropy T*S EENTRO = -0.00684197 eigenvalues EBANDS = -2530.03395067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.75068454 eV energy without entropy = -380.74384257 energy(sigma->0) = -380.74840388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11539 total energy-change (2. order) :-0.6869251E+01 (-0.2272991E+00) number of electron 674.0000010 magnetization 46.4663351 augmentation part 200.7709036 magnetization 31.9557520 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.697864 electrons x Angstroem Tr[quadrupol] -14392.175426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014248 eV added-field ion interaction 49.583758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10596E+01 rms(broyden)= 0.10596E+01 rms(prec ) = 0.11623E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6657 1.7469 1.7469 0.9705 0.6685 0.6685 0.6125 0.3819 0.3819 0.1262 0.2620 0.2347 0.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.22178165 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402378.85047430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.63356686 PAW double counting = 62153.35777632 -60532.61502152 entropy T*S EENTRO = -0.00037638 eigenvalues EBANDS = -2567.08946612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.61993555 eV energy without entropy = -387.61955917 energy(sigma->0) = -387.61981009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10873 total energy-change (2. order) :-0.3536867E+01 (-0.1164079E+00) number of electron 674.0000010 magnetization 44.6643154 augmentation part 200.5761861 magnetization 30.5323820 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.823506 electrons x Angstroem Tr[quadrupol] -14392.088779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019840 eV added-field ion interaction 63.424777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70675E+00 rms(broyden)= 0.70673E+00 rms(prec ) = 0.74092E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6740 1.9348 1.9348 0.8200 0.8200 0.6582 0.6582 0.4040 0.4040 0.1262 0.3267 0.2435 0.2435 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.05720850 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402378.57916573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.36807043 PAW double counting = 62117.59207207 -60495.48757746 entropy T*S EENTRO = -0.00802834 eigenvalues EBANDS = -2583.82166024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.15680283 eV energy without entropy = -391.14877449 energy(sigma->0) = -391.15412671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10343 total energy-change (2. order) :-0.2857613E+01 (-0.4179131E-01) number of electron 674.0000010 magnetization 42.4748981 augmentation part 200.5518585 magnetization 28.8541310 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.851803 electrons x Angstroem Tr[quadrupol] -14391.183471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021226 eV added-field ion interaction 63.062743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71231E+00 rms(broyden)= 0.71231E+00 rms(prec ) = 0.79207E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6847 2.0637 2.0637 0.7034 0.7034 0.7874 0.7874 0.4589 0.4589 0.4676 0.1262 0.2978 0.2553 0.2247 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.69378750 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402367.06944726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.24400156 PAW double counting = 62125.24173366 -60503.19563150 entropy T*S EENTRO = -0.01098623 eigenvalues EBANDS = -2595.64015128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.01441561 eV energy without entropy = -394.00342938 energy(sigma->0) = -394.01075353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11155 total energy-change (2. order) :-0.2748019E+01 (-0.6027867E-01) number of electron 674.0000010 magnetization 38.8936794 augmentation part 200.5218363 magnetization 26.0517799 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.834137 electrons x Angstroem Tr[quadrupol] -14390.710688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020355 eV added-field ion interaction 59.266086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78387E+00 rms(broyden)= 0.78386E+00 rms(prec ) = 0.92216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7234 2.2862 2.2862 1.0391 1.0391 0.6514 0.6514 0.6937 0.4113 0.4113 0.1262 0.3435 0.2647 0.1874 0.2401 0.2191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.89800191 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402365.03837552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.35580999 PAW double counting = 62118.24880569 -60496.24286703 entropy T*S EENTRO = -0.01211120 eigenvalues EBANDS = -2594.69397639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.76243461 eV energy without entropy = -396.75032342 energy(sigma->0) = -396.75839755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12105 total energy-change (2. order) :-0.3320806E+01 (-0.1214538E+00) number of electron 674.0000010 magnetization 34.8622071 augmentation part 200.4498367 magnetization 23.2568322 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.768886 electrons x Angstroem Tr[quadrupol] -14390.941121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017295 eV added-field ion interaction 47.747746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75946E+00 rms(broyden)= 0.75945E+00 rms(prec ) = 0.90941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7544 2.5467 2.5467 1.1983 1.1983 0.6376 0.6376 0.6838 0.4920 0.4047 0.4047 0.1262 0.3167 0.2428 0.2428 0.1873 0.2038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.38272216 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402384.06828868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.04892441 PAW double counting = 62070.76063386 -60448.41566568 entropy T*S EENTRO = -0.01586544 eigenvalues EBANDS = -2565.49797869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.08324012 eV energy without entropy = -400.06737468 energy(sigma->0) = -400.07795164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12359 total energy-change (2. order) :-0.3198818E+01 (-0.1322828E+00) number of electron 674.0000010 magnetization 28.5954625 augmentation part 200.2815455 magnetization 18.4585250 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.622249 electrons x Angstroem Tr[quadrupol] -14392.142006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011327 eV added-field ion interaction 27.502315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61020E+00 rms(broyden)= 0.61018E+00 rms(prec ) = 0.71985E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8570 4.2794 2.3468 1.3580 1.3580 0.6512 0.6512 0.7125 0.7125 0.4140 0.4140 0.3804 0.1262 0.2928 0.2537 0.2309 0.1876 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.14325885 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402425.58704476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.66507280 PAW double counting = 61989.87239669 -60366.85092052 entropy T*S EENTRO = -0.01658590 eigenvalues EBANDS = -2505.23051352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.28205842 eV energy without entropy = -403.26547252 energy(sigma->0) = -403.27652979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13206 total energy-change (2. order) :-0.4583159E+01 (-0.2276923E+00) number of electron 674.0000010 magnetization 25.2457217 augmentation part 200.0432997 magnetization 17.5714129 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.287597 electrons x Angstroem Tr[quadrupol] -14395.385798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002420 eV added-field ion interaction 11.853202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63518E+00 rms(broyden)= 0.63516E+00 rms(prec ) = 0.74910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8725 5.0091 2.3789 1.4039 1.4039 0.6580 0.6580 0.7019 0.7019 0.4121 0.4121 0.4297 0.1262 0.2938 0.2661 0.2310 0.2310 0.1874 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.50305351 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402494.34861591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.14411856 PAW double counting = 61862.48404132 -60238.76763943 entropy T*S EENTRO = -0.02265318 eigenvalues EBANDS = -2422.57980056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.86521773 eV energy without entropy = -407.84256456 energy(sigma->0) = -407.85766668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11857 total energy-change (2. order) :-0.1941018E+01 (-0.6237842E-01) number of electron 674.0000010 magnetization 24.1307551 augmentation part 199.9321590 magnetization 17.9222464 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.106908 electrons x Angstroem Tr[quadrupol] -14397.808974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000334 eV added-field ion interaction 8.552788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57718E+00 rms(broyden)= 0.57717E+00 rms(prec ) = 0.67154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8334 5.0564 2.3908 1.4102 1.4102 0.6592 0.6592 0.6946 0.6946 0.4114 0.4114 0.4324 0.1262 0.2896 0.2678 0.2265 0.2265 0.1873 0.2023 0.0785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.20472412 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402536.04180172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.51636286 PAW double counting = 61788.45011635 -60164.45123930 entropy T*S EENTRO = -0.02262512 eigenvalues EBANDS = -2378.18405112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.80623599 eV energy without entropy = -409.78361087 energy(sigma->0) = -409.79869429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10609 total energy-change (2. order) :-0.6838034E+00 (-0.9359845E-02) number of electron 674.0000010 magnetization 23.8976368 augmentation part 199.9046091 magnetization 18.2140250 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.054647 electrons x Angstroem Tr[quadrupol] -14398.635735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000087 eV added-field ion interaction 5.513123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54599E+00 rms(broyden)= 0.54599E+00 rms(prec ) = 0.62408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8089 5.0368 2.3830 1.4042 1.4042 0.6590 0.6590 0.6981 0.6981 0.4119 0.4119 0.4475 0.2338 0.1262 0.2838 0.2838 0.2339 0.2339 0.2049 0.1868 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.16530653 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402551.62459656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.91253401 PAW double counting = 61762.25791070 -60138.19516682 entropy T*S EENTRO = -0.02313467 eigenvalues EBANDS = -2359.70517049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.49003935 eV energy without entropy = -410.46690468 energy(sigma->0) = -410.48232779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.2087403E+00 (-0.1869820E-02) number of electron 674.0000010 magnetization 23.4184641 augmentation part 199.9010872 magnetization 17.8555668 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.057193 electrons x Angstroem Tr[quadrupol] -14398.742727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction 6.281997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53700E+00 rms(broyden)= 0.53700E+00 rms(prec ) = 0.60840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7874 5.0248 2.3823 1.4015 1.4015 0.4564 0.6598 0.6598 0.6938 0.6938 0.4605 0.4117 0.4117 0.1262 0.2833 0.2833 0.2321 0.2321 0.2128 0.1850 0.1850 0.1374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.93417242 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402554.54101450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.71084776 PAW double counting = 61757.34866684 -60133.28555133 entropy T*S EENTRO = -0.02324149 eigenvalues EBANDS = -2357.56493726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.69877962 eV energy without entropy = -410.67553813 energy(sigma->0) = -410.69103246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10608 total energy-change (2. order) :-0.2805276E+00 (-0.1208852E-02) number of electron 674.0000010 magnetization 24.2430237 augmentation part 199.8958878 magnetization 18.9295525 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.039097 electrons x Angstroem Tr[quadrupol] -14398.838060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction -2.777902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59663E+00 rms(broyden)= 0.59663E+00 rms(prec ) = 0.70709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8136 4.8826 2.3395 1.4302 1.3787 1.3787 0.6585 0.6585 0.7197 0.7197 0.4127 0.4127 0.4002 0.4002 0.3936 0.1262 0.3022 0.2609 0.2352 0.2352 0.1875 0.1996 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.87432411 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402557.92444317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.50178874 PAW double counting = 61748.47157201 -60124.42650244 entropy T*S EENTRO = -0.01992532 eigenvalues EBANDS = -2345.17839910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.97930723 eV energy without entropy = -410.95938191 energy(sigma->0) = -410.97266546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10681 total energy-change (2. order) : 0.5805398E+00 (-0.1526226E-02) number of electron 674.0000010 magnetization 25.9775136 augmentation part 199.9090351 magnetization 20.2377249 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.024121 electrons x Angstroem Tr[quadrupol] -14398.346558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 2.289589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61154E+00 rms(broyden)= 0.61154E+00 rms(prec ) = 0.73487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8878 4.9323 3.2275 2.3354 1.3589 1.3589 0.7120 0.7120 0.6497 0.6497 0.5843 0.5843 0.5011 0.4075 0.4075 0.1262 0.2961 0.2961 0.2498 0.2498 0.2291 0.1876 0.1984 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.94184320 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402549.41629622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.07807037 PAW double counting = 61767.75489211 -60143.77331438 entropy T*S EENTRO = -0.02065905 eigenvalues EBANDS = -2358.68558140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.39876744 eV energy without entropy = -410.37810839 energy(sigma->0) = -410.39188109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12970 total energy-change (2. order) : 0.5726601E+00 (-0.6151735E-02) number of electron 674.0000010 magnetization 28.2091559 augmentation part 199.9325801 magnetization 21.5595266 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.070442 electrons x Angstroem Tr[quadrupol] -14397.383909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000145 eV added-field ion interaction 7.526982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70079E+00 rms(broyden)= 0.70079E+00 rms(prec ) = 0.88382E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9479 5.1364 4.7849 2.3595 1.3650 1.3650 0.8371 0.8371 0.6409 0.6409 0.6528 0.5159 0.5159 0.4041 0.4041 0.1262 0.3067 0.3067 0.2824 0.2564 0.2312 0.2312 0.1876 0.1984 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.17910799 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402535.59362562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.77729009 PAW double counting = 61791.06365364 -60167.15669542 entropy T*S EENTRO = -0.01994516 eigenvalues EBANDS = -2377.79817081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.82610734 eV energy without entropy = -409.80616218 energy(sigma->0) = -409.81945895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13321 total energy-change (2. order) : 0.9153298E+00 (-0.6164597E-02) number of electron 674.0000010 magnetization 30.9392987 augmentation part 199.9452898 magnetization 23.0916406 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.102470 electrons x Angstroem Tr[quadrupol] -14396.545417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000307 eV added-field ion interaction 11.560840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73933E+00 rms(broyden)= 0.73933E+00 rms(prec ) = 0.95366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0450 7.2004 5.3562 2.3735 1.3976 1.3976 0.9366 0.9366 0.6442 0.6442 0.6233 0.6233 0.4789 0.4789 0.4047 0.4047 0.3199 0.3199 0.1262 0.2474 0.2474 0.2309 0.1988 0.1875 0.1811 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.21280360 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402527.05626098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.87828739 PAW double counting = 61807.96681121 -60184.06884303 entropy T*S EENTRO = -0.02254045 eigenvalues EBANDS = -2390.54331326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.91077757 eV energy without entropy = -408.88823711 energy(sigma->0) = -408.90326408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13622 total energy-change (2. order) : 0.6620745E+00 (-0.6344936E-02) number of electron 674.0000010 magnetization 30.2727713 augmentation part 199.9421826 magnetization 21.2186049 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.158898 electrons x Angstroem Tr[quadrupol] -14396.099756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000739 eV added-field ion interaction 18.401186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70437E+00 rms(broyden)= 0.70437E+00 rms(prec ) = 0.89348E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9973 6.9483 5.3849 2.3710 1.3958 1.3958 0.9336 0.9336 0.6437 0.6437 0.6041 0.6041 0.4929 0.4929 0.4044 0.4044 0.3190 0.3190 0.1262 0.2474 0.2474 0.2308 0.1988 0.1875 0.1814 0.1644 0.0535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.05271830 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402522.69621150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.67908625 PAW double counting = 61834.24450393 -60210.41173440 entropy T*S EENTRO = -0.01270875 eigenvalues EBANDS = -2401.82663481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.24870304 eV energy without entropy = -408.23599429 energy(sigma->0) = -408.24446679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10212 total energy-change (2. order) :-0.4174462E+00 (-0.3918056E-03) number of electron 674.0000010 magnetization 18.4632730 augmentation part 199.9377558 magnetization 9.6691218 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.150788 electrons x Angstroem Tr[quadrupol] -14396.325730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000665 eV added-field ion interaction 17.911856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70319E+00 rms(broyden)= 0.70319E+00 rms(prec ) = 0.89336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0312 7.4008 3.1685 3.1685 2.2605 1.4399 1.4399 1.0213 1.0213 0.6457 0.6457 0.6658 0.6658 0.5067 0.5067 0.4016 0.4016 0.1262 0.3160 0.3160 0.2714 0.2466 0.2466 0.2303 0.1985 0.1876 0.1645 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.56346156 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402525.00980712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.23464369 PAW double counting = 61826.65133680 -60202.78212732 entropy T*S EENTRO = -0.01423266 eigenvalues EBANDS = -2399.03170210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.66614921 eV energy without entropy = -408.65191655 energy(sigma->0) = -408.66140499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17544 total energy-change (2. order) :-0.2926278E+01 (-0.1087805E+00) number of electron 674.0000010 magnetization 16.2435548 augmentation part 199.1020830 magnetization 12.6112379 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.345999 electrons x Angstroem Tr[quadrupol] -14400.234455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003502 eV added-field ion interaction -22.518816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12318E+01 rms(broyden)= 0.12303E+01 rms(prec ) = 0.16007E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0339 7.6553 3.5185 3.5185 2.3326 1.3964 1.3964 1.0400 1.0400 0.6455 0.6455 0.6677 0.6677 0.5073 0.5073 0.4022 0.4022 0.3145 0.3145 0.1262 0.2797 0.2458 0.2458 0.2299 0.1984 0.1876 0.1796 0.1648 0.1204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.12995291 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402592.13319534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.89536377 PAW double counting = 61707.58207130 -60083.75019110 entropy T*S EENTRO = 0.00642947 eigenvalues EBANDS = -2292.04513602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.59242707 eV energy without entropy = -411.59885654 energy(sigma->0) = -411.59457023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15783 total energy-change (2. order) : 0.1312723E+01 (-0.1471451E-01) number of electron 674.0000010 magnetization 2.8307979 augmentation part 199.9641036 magnetization -0.5822437 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.263848 electrons x Angstroem Tr[quadrupol] -14399.311151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002037 eV added-field ion interaction -13.236070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88126E+00 rms(broyden)= 0.87998E+00 rms(prec ) = 0.11681E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1957 12.2899 3.8949 3.8949 2.1993 1.4527 1.4527 0.9803 0.9803 0.6459 0.6459 0.7226 0.7226 0.4865 0.4865 0.4024 0.4024 0.3777 0.1262 0.3115 0.2876 0.2876 0.2461 0.2461 0.2306 0.1988 0.1876 0.1648 0.1749 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.41416477 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402550.09508173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.04821628 PAW double counting = 61631.52721508 -60007.34810555 entropy T*S EENTRO = -0.01513272 eigenvalues EBANDS = -2343.53325780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.27970373 eV energy without entropy = -410.26457101 energy(sigma->0) = -410.27465949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17604 total energy-change (2. order) :-0.1737639E+01 (-0.7753847E-01) number of electron 674.0000010 magnetization 3.2112242 augmentation part 199.9431287 magnetization 2.9534107 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.488941 electrons x Angstroem Tr[quadrupol] -14404.861202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006994 eV added-field ion interaction -17.233904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54911E+00 rms(broyden)= 0.54901E+00 rms(prec ) = 0.63921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1531 12.4348 3.7012 3.7012 2.1673 1.4794 1.4794 0.9389 0.9389 0.6461 0.6461 0.6890 0.6890 0.4654 0.4654 0.4119 0.4119 0.3544 0.3544 0.1262 0.3151 0.3151 0.2600 0.2474 0.2474 0.2294 0.1984 0.1876 0.1784 0.1648 0.1485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.41137311 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402613.17167039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.95430482 PAW double counting = 61566.70691017 -59942.85478044 entropy T*S EENTRO = 0.00239664 eigenvalues EBANDS = -2275.78815467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.01734281 eV energy without entropy = -412.01973945 energy(sigma->0) = -412.01814169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13583 total energy-change (2. order) :-0.1292110E+01 (-0.3219563E-02) number of electron 674.0000010 magnetization 4.4965740 augmentation part 199.7833707 magnetization 3.9814596 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.521081 electrons x Angstroem Tr[quadrupol] -14405.888717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007943 eV added-field ion interaction -15.257362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45281E+00 rms(broyden)= 0.45266E+00 rms(prec ) = 0.51054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1249 12.6208 3.6371 3.6371 2.1546 1.4965 1.4965 0.9190 0.9190 0.6455 0.6455 0.6324 0.6324 0.5264 0.5264 0.4082 0.4082 0.3425 0.3425 0.3149 0.3149 0.1262 0.2476 0.2476 0.2233 0.2233 0.2320 0.2204 0.1975 0.1875 0.1646 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.38696525 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402628.56429420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58065116 PAW double counting = 61586.35685113 -59962.70706008 entropy T*S EENTRO = 0.00147461 eigenvalues EBANDS = -2262.08631840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.30945259 eV energy without entropy = -413.31092720 energy(sigma->0) = -413.30994413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12612 total energy-change (2. order) :-0.6017604E+00 (-0.2506884E-02) number of electron 674.0000010 magnetization 4.5270602 augmentation part 199.5443759 magnetization 3.1484869 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.508231 electrons x Angstroem Tr[quadrupol] -14405.947996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007556 eV added-field ion interaction -13.364745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60277E+00 rms(broyden)= 0.60199E+00 rms(prec ) = 0.68003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0948 12.5555 3.5798 3.5798 2.1427 1.5054 1.5054 0.9026 0.9026 0.6450 0.6450 0.6126 0.6126 0.5792 0.5451 0.4436 0.4436 0.4068 0.4068 0.0935 0.3172 0.3172 0.1262 0.2723 0.2723 0.2449 0.2449 0.2298 0.1986 0.1876 0.1644 0.1756 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.27996923 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402629.07777791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.99892539 PAW double counting = 61605.98432186 -59982.51007416 entropy T*S EENTRO = 0.01414660 eigenvalues EBANDS = -2263.32300192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.91121297 eV energy without entropy = -413.92535957 energy(sigma->0) = -413.91592850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10739 total energy-change (2. order) : 0.5822433E-01 (-0.4437531E-03) number of electron 674.0000010 magnetization 4.1595882 augmentation part 199.5434093 magnetization 2.7722090 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.510026 electrons x Angstroem Tr[quadrupol] -14406.021702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007610 eV added-field ion interaction -11.890224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60694E+00 rms(broyden)= 0.60690E+00 rms(prec ) = 0.68384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0969 13.0425 3.4318 3.4318 2.1055 1.5480 1.5480 0.8958 0.8958 0.6567 0.6567 0.6370 0.6370 0.4242 0.5731 0.5731 0.5698 0.5698 0.4051 0.4051 0.3401 0.3401 0.1262 0.2881 0.2881 0.2458 0.2458 0.2300 0.1876 0.1993 0.1958 0.1781 0.1649 0.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.75443688 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402630.23819719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04865495 PAW double counting = 61606.42971841 -59982.96224326 entropy T*S EENTRO = 0.01541331 eigenvalues EBANDS = -2263.62304967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.85298864 eV energy without entropy = -413.86840195 energy(sigma->0) = -413.85812641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13819 total energy-change (2. order) :-0.5397265E+00 (-0.5755802E-02) number of electron 674.0000010 magnetization 5.2551023 augmentation part 199.1499193 magnetization 4.8619327 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.620953 electrons x Angstroem Tr[quadrupol] -14407.194215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011280 eV added-field ion interaction -14.476261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83589E+00 rms(broyden)= 0.83486E+00 rms(prec ) = 0.10070E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0991 13.5592 3.3728 3.3728 2.0538 1.5401 1.5401 0.8630 0.8630 0.9058 0.9058 0.4725 0.6444 0.6444 0.6244 0.6244 0.5116 0.5116 0.4564 0.4042 0.4042 0.3412 0.1262 0.2965 0.2965 0.2467 0.2467 0.2438 0.2296 0.1985 0.1876 0.1783 0.1644 0.1700 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.16472960 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402653.16440178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90830385 PAW double counting = 61611.03807992 -59987.69975298 entropy T*S EENTRO = 0.03158110 eigenvalues EBANDS = -2238.39353278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.39271514 eV energy without entropy = -414.42429624 energy(sigma->0) = -414.40324217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15287 total energy-change (2. order) : 0.5595929E+00 (-0.8032872E-02) number of electron 674.0000010 magnetization 5.1755903 augmentation part 199.6083692 magnetization 5.4840081 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.493503 electrons x Angstroem Tr[quadrupol] -14405.443422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007125 eV added-field ion interaction -30.646486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55079E+00 rms(broyden)= 0.54920E+00 rms(prec ) = 0.62414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1306 14.8872 3.3757 3.3757 1.9469 1.5978 1.5978 1.0653 1.0653 0.9827 0.9827 0.6461 0.6461 0.4272 0.5754 0.5754 0.5634 0.4473 0.4473 0.4474 0.4061 0.4061 0.3232 0.3023 0.3023 0.1262 0.2574 0.2441 0.2441 0.2300 0.1986 0.1876 0.1642 0.1784 0.1746 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.99865984 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402625.73329898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98567597 PAW double counting = 61627.66912536 -60004.67605766 entropy T*S EENTRO = 0.01465954 eigenvalues EBANDS = -2248.81416428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.83312227 eV energy without entropy = -413.84778181 energy(sigma->0) = -413.83800878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16306 total energy-change (2. order) :-0.1036235E+01 (-0.1023126E-01) number of electron 674.0000010 magnetization 2.8183590 augmentation part 200.0453115 magnetization 2.1743128 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.358484 electrons x Angstroem Tr[quadrupol] -14405.080726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003760 eV added-field ion interaction -28.679299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32288E+00 rms(broyden)= 0.32032E+00 rms(prec ) = 0.37404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1767 16.7874 3.3671 3.3671 1.8378 1.7349 1.7349 1.2026 1.2026 1.0223 1.0223 0.6489 0.6489 0.4300 0.5971 0.5971 0.5846 0.4758 0.4758 0.4091 0.4091 0.3900 0.3900 0.3061 0.3061 0.1262 0.2561 0.2561 0.2341 0.2341 0.2268 0.1985 0.1876 0.1642 0.1786 0.1753 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.96921222 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402605.42128418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.89547257 PAW double counting = 61660.42983092 -60037.98200677 entropy T*S EENTRO = 0.00431074 eigenvalues EBANDS = -2270.48717083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86935737 eV energy without entropy = -414.87366812 energy(sigma->0) = -414.87079429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15716 total energy-change (2. order) :-0.9697453E+00 (-0.7089441E-02) number of electron 674.0000010 magnetization 0.8085505 augmentation part 200.0739711 magnetization 0.6564187 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.362225 electrons x Angstroem Tr[quadrupol] -14405.639199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003838 eV added-field ion interaction -31.140086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37306E+00 rms(broyden)= 0.37296E+00 rms(prec ) = 0.48823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2061 18.3894 3.3040 3.3040 1.9038 1.9038 1.7048 1.2227 1.2227 1.0875 1.0875 0.4312 0.6502 0.6502 0.6249 0.6249 0.5325 0.4708 0.4708 0.4740 0.4740 0.4037 0.4037 0.3094 0.3094 0.1262 0.2943 0.2508 0.2451 0.2451 0.2303 0.1986 0.1920 0.1876 0.1642 0.1801 0.1762 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.50834595 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402598.17811910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99147967 PAW double counting = 61669.65944684 -60047.52970643 entropy T*S EENTRO = 0.00011227 eigenvalues EBANDS = -2275.01293982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83910269 eV energy without entropy = -415.83921496 energy(sigma->0) = -415.83914011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14476 total energy-change (2. order) : 0.3740086E+00 (-0.3263895E-02) number of electron 674.0000010 magnetization 0.1227482 augmentation part 200.0863437 magnetization 0.3700915 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.441369 electrons x Angstroem Tr[quadrupol] -14405.982095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005699 eV added-field ion interaction -39.260888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34722E+00 rms(broyden)= 0.34721E+00 rms(prec ) = 0.43625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2232 19.2602 3.3266 3.3266 2.0810 2.0810 1.5543 1.3368 1.3368 1.0760 1.0760 0.4324 0.6508 0.6508 0.6804 0.6804 0.5617 0.4962 0.4962 0.4960 0.4960 0.4024 0.4024 0.3317 0.1262 0.3157 0.2887 0.2887 0.2476 0.2454 0.2454 0.2303 0.1986 0.1876 0.1800 0.1800 0.1780 0.1642 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.38568394 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402599.86336786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.25009987 PAW double counting = 61667.85105800 -60045.88797693 entropy T*S EENTRO = 0.00268524 eigenvalues EBANDS = -2264.92555429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46509409 eV energy without entropy = -415.46777933 energy(sigma->0) = -415.46598917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14143 total energy-change (2. order) :-0.1644443E+00 (-0.3098500E-02) number of electron 674.0000010 magnetization 0.8130812 augmentation part 200.1178947 magnetization 1.1721356 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.469880 electrons x Angstroem Tr[quadrupol] -14405.629393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006459 eV added-field ion interaction -40.395010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30531E+00 rms(broyden)= 0.30531E+00 rms(prec ) = 0.35689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2227 19.3975 3.4737 3.4737 2.2234 2.2234 1.4646 1.3832 1.3832 1.0319 1.0319 0.4331 0.6500 0.6500 0.6758 0.6758 0.6237 0.5607 0.5607 0.5008 0.5008 0.4048 0.4048 0.4182 0.3398 0.3012 0.3012 0.1262 0.2613 0.2424 0.2424 0.2411 0.2300 0.1986 0.1876 0.1779 0.1779 0.1785 0.1690 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.25080154 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402581.00779196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.94369466 PAW double counting = 61677.61593261 -60055.84748743 entropy T*S EENTRO = 0.00316536 eigenvalues EBANDS = -2282.31013109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62953837 eV energy without entropy = -415.63270373 energy(sigma->0) = -415.63059349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13758 total energy-change (2. order) :-0.1043968E+00 (-0.3260648E-02) number of electron 674.0000010 magnetization 0.8398230 augmentation part 200.1278705 magnetization 1.0262090 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.489997 electrons x Angstroem Tr[quadrupol] -14405.319316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007024 eV added-field ion interaction -40.662500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29935E+00 rms(broyden)= 0.29935E+00 rms(prec ) = 0.33490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2105 19.6240 3.4851 3.4851 2.2519 2.2519 1.4024 1.4024 1.4457 1.0304 1.0304 0.4334 0.7031 0.7031 0.6465 0.6465 0.6151 0.6151 0.5436 0.4868 0.4868 0.4074 0.4074 0.3986 0.3986 0.3150 0.3150 0.1262 0.2817 0.2680 0.2470 0.2470 0.2380 0.2299 0.1986 0.1876 0.1772 0.1772 0.1784 0.1641 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.98274665 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402568.10200647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67456438 PAW double counting = 61697.82621741 -60076.20664038 entropy T*S EENTRO = 0.00173790 eigenvalues EBANDS = -2294.63283257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.73393513 eV energy without entropy = -415.73567303 energy(sigma->0) = -415.73451443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11100 total energy-change (2. order) :-0.2249154E-01 (-0.9466839E-03) number of electron 674.0000010 magnetization 0.4123640 augmentation part 200.1277213 magnetization 0.5597633 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.492888 electrons x Angstroem Tr[quadrupol] -14405.173898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007107 eV added-field ion interaction -40.902428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31088E+00 rms(broyden)= 0.31088E+00 rms(prec ) = 0.34024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2063 19.9881 3.4297 3.4297 2.2757 2.2757 1.4097 1.4097 1.4380 1.0358 1.0358 0.7892 0.7892 0.4337 0.6511 0.6511 0.6518 0.6518 0.5485 0.4816 0.4816 0.4694 0.4694 0.4021 0.4021 0.3648 0.3132 0.2977 0.2977 0.1262 0.2544 0.2452 0.2452 0.2313 0.2313 0.1986 0.1876 0.1776 0.1776 0.1785 0.1641 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.74273575 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402563.23240666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57108201 PAW double counting = 61701.24887110 -60079.63717919 entropy T*S EENTRO = 0.00138862 eigenvalues EBANDS = -2299.17319624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75642666 eV energy without entropy = -415.75781529 energy(sigma->0) = -415.75688954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11035 total energy-change (2. order) : 0.5022131E-01 (-0.1150936E-02) number of electron 674.0000010 magnetization 0.2998114 augmentation part 200.1304023 magnetization 0.4907809 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.511413 electrons x Angstroem Tr[quadrupol] -14405.118709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007651 eV added-field ion interaction -42.439703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32703E+00 rms(broyden)= 0.32703E+00 rms(prec ) = 0.34310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1939 20.0622 3.4141 3.4141 2.2708 2.2708 1.4792 1.4054 1.4054 1.0080 1.0080 0.9331 0.9331 0.4338 0.6511 0.6511 0.6635 0.6635 0.5819 0.4870 0.4870 0.4839 0.4839 0.4031 0.4031 0.3715 0.3305 0.2989 0.2989 0.1262 0.2543 0.2543 0.2477 0.2477 0.2362 0.2298 0.1986 0.1876 0.1772 0.1772 0.1785 0.1641 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.20491630 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402560.78961213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.51327507 PAW double counting = 61701.04518238 -60079.46034061 entropy T*S EENTRO = 0.00435658 eigenvalues EBANDS = -2299.94626089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70620535 eV energy without entropy = -415.71056193 energy(sigma->0) = -415.70765754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.2752366E-01 (-0.1139356E-02) number of electron 674.0000010 magnetization 0.6023428 augmentation part 199.7751192 magnetization 1.5765535 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.529123 electrons x Angstroem Tr[quadrupol] -14405.188309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008191 eV added-field ion interaction -42.330665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34391E+00 rms(broyden)= 0.34163E+00 rms(prec ) = 0.40573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1869 20.3431 3.3920 3.3920 2.3270 2.3270 1.4618 1.4618 1.4202 1.0227 1.0227 0.9264 0.9264 0.4338 0.6504 0.6504 0.6992 0.6992 0.5170 0.5170 0.5005 0.5005 0.4333 0.4333 0.4065 0.4065 0.3554 0.3554 0.1262 0.2862 0.2862 0.2786 0.2786 0.2450 0.2450 0.2294 0.2294 0.1986 0.1876 0.1774 0.1774 0.1785 0.1641 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.31341541 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402560.60807698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44689119 PAW double counting = 61700.77053098 -60079.19238293 entropy T*S EENTRO = 0.01006007 eigenvalues EBANDS = -2300.19644469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.73372901 eV energy without entropy = -415.74378908 energy(sigma->0) = -415.73708236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12580 total energy-change (2. order) : 0.7823172E-01 (-0.9536378E-03) number of electron 674.0000010 magnetization 0.7975015 augmentation part 200.1495420 magnetization 0.9004090 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.470990 electrons x Angstroem Tr[quadrupol] -14404.631487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006490 eV added-field ion interaction -37.679968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35623E+00 rms(broyden)= 0.35482E+00 rms(prec ) = 0.37152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1957 20.5788 3.3784 3.3784 2.3679 2.3679 1.5067 1.5067 1.4515 1.1773 1.1773 1.0356 1.0356 0.8073 0.8073 0.4338 0.6489 0.6489 0.5726 0.5726 0.5233 0.5233 0.4738 0.4738 0.4041 0.4041 0.3829 0.3361 0.2939 0.2939 0.1262 0.2788 0.2512 0.2512 0.2378 0.2378 0.2294 0.1986 0.1765 0.1765 0.1876 0.1641 0.1849 0.1783 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.96581345 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402543.13826730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.47670868 PAW double counting = 61704.16507574 -60082.63977060 entropy T*S EENTRO = 0.00302324 eigenvalues EBANDS = -2322.21035846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65549729 eV energy without entropy = -415.65852053 energy(sigma->0) = -415.65650504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14007 total energy-change (2. order) :-0.2351789E+00 (-0.2165479E-02) number of electron 674.0000010 magnetization 2.1163268 augmentation part 200.1776748 magnetization 2.1082519 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.401860 electrons x Angstroem Tr[quadrupol] -14403.708704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004724 eV added-field ion interaction -30.950486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38656E+00 rms(broyden)= 0.38651E+00 rms(prec ) = 0.39913E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1896 19.8134 3.2391 3.2391 2.9515 1.5584 1.5584 1.1142 1.1142 1.1330 1.1330 0.3841 0.6363 0.6363 0.7144 0.7144 0.6587 0.6587 0.5187 0.5187 0.0687 0.4495 0.4176 0.4176 0.2013 0.2013 0.3557 0.2961 0.2961 0.2902 0.2575 0.2430 0.2430 0.2347 0.2347 0.1653 0.1667 0.1785 0.1847 0.1882 0.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.69706085 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402513.14474681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09671409 PAW double counting = 61707.81585710 -60086.38320462 entropy T*S EENTRO = 0.00084697 eigenvalues EBANDS = -2358.69548174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89067622 eV energy without entropy = -415.89152320 energy(sigma->0) = -415.89095855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16482 total energy-change (2. order) : 0.3599054E+00 (-0.1041988E-01) number of electron 674.0000010 magnetization 1.0538667 augmentation part 200.2270936 magnetization 0.6196806 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.210433 electrons x Angstroem Tr[quadrupol] -14401.318417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001295 eV added-field ion interaction -9.928636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48632E+00 rms(broyden)= 0.48632E+00 rms(prec ) = 0.48861E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1945 20.5836 3.2125 3.2125 3.0078 1.6381 1.6381 1.2409 1.2409 1.0724 1.0724 0.3881 0.7018 0.7018 0.6224 0.6224 0.6316 0.6316 0.5227 0.5227 0.4805 0.4805 0.0660 0.1864 0.1864 0.3953 0.3953 0.3435 0.2947 0.2947 0.2874 0.2497 0.2497 0.2459 0.2354 0.2354 0.1654 0.1671 0.1985 0.1785 0.1882 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.72233929 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402443.08230505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17704572 PAW double counting = 61728.78245404 -60107.46239723 entropy T*S EENTRO = 0.00258518 eigenvalues EBANDS = -2449.39277075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53077087 eV energy without entropy = -415.53335604 energy(sigma->0) = -415.53163259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13776 total energy-change (2. order) : 0.1320295E-01 (-0.3245567E-02) number of electron 674.0000010 magnetization 0.1248002 augmentation part 200.2546678 magnetization -0.1384177 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.169996 electrons x Angstroem Tr[quadrupol] -14400.755442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000845 eV added-field ion interaction -9.035160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53483E+00 rms(broyden)= 0.53482E+00 rms(prec ) = 0.53883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2089 21.1237 3.2239 3.2239 2.9944 1.9244 1.9244 1.2807 1.2807 1.0688 1.0688 0.3909 0.6259 0.6259 0.7292 0.7292 0.6378 0.6378 0.5690 0.5690 0.5135 0.5135 0.0649 0.2147 0.2147 0.3859 0.3859 0.3734 0.2961 0.2961 0.3064 0.2942 0.1664 0.1649 0.1785 0.1843 0.1884 0.1985 0.2502 0.2431 0.2431 0.2346 0.2346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.61626552 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402424.32375318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03911902 PAW double counting = 61719.54738817 -60098.26779059 entropy T*S EENTRO = 0.00100838 eigenvalues EBANDS = -2468.85208318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51756791 eV energy without entropy = -415.51857630 energy(sigma->0) = -415.51790404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15033 total energy-change (2. order) : 0.3307847E+00 (-0.2642319E-01) number of electron 674.0000010 magnetization 0.1641267 augmentation part 200.2937008 magnetization 0.0172363 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.093014 electrons x Angstroem Tr[quadrupol] -14399.495048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000253 eV added-field ion interaction -5.221109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62386E+00 rms(broyden)= 0.62386E+00 rms(prec ) = 0.62645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1819 21.1050 3.2313 3.2313 2.9913 1.9299 1.9299 1.2845 1.2845 1.0723 1.0723 0.4081 0.6285 0.6285 0.7280 0.7280 0.6378 0.6378 0.5690 0.5690 0.5217 0.5217 0.0241 0.0706 0.3840 0.3840 0.3756 0.1968 0.1968 0.2958 0.2958 0.3018 0.3018 0.2498 0.2427 0.2427 0.2360 0.2360 0.1624 0.1661 0.1784 0.1836 0.1985 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.43090845 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402390.80614450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04068146 PAW double counting = 61710.07618171 -60088.81346513 entropy T*S EENTRO = 0.00022189 eigenvalues EBANDS = -2505.83744507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.18678325 eV energy without entropy = -415.18700513 energy(sigma->0) = -415.18685721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11194 total energy-change (2. order) : 0.4241245E-01 (-0.6640284E-03) number of electron 674.0000010 magnetization 0.1588778 augmentation part 200.2938033 magnetization -0.0024576 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.084254 electrons x Angstroem Tr[quadrupol] -14399.384107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction -4.729398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62996E+00 rms(broyden)= 0.62996E+00 rms(prec ) = 0.63257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1645 21.1887 3.2494 3.2494 3.0334 1.9057 1.9057 1.2751 1.2751 1.0848 1.0848 0.4320 0.6160 0.6160 0.7436 0.7436 0.5731 0.5731 0.6646 0.5997 0.0495 0.0495 0.2174 0.2174 0.4535 0.4535 0.4413 0.4413 0.3749 0.2970 0.2970 0.3018 0.3018 0.1627 0.1662 0.1784 0.1822 0.1877 0.1984 0.2313 0.2313 0.2508 0.2508 0.2431 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.92266568 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402388.29232938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05102097 PAW double counting = 61710.74894956 -60089.48554031 entropy T*S EENTRO = 0.00026400 eigenvalues EBANDS = -2508.81167926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14437080 eV energy without entropy = -415.14463480 energy(sigma->0) = -415.14445880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10506 total energy-change (2. order) : 0.3769063E-03 (-0.1737003E-04) number of electron 674.0000010 magnetization 0.6292835 augmentation part 200.2941868 magnetization 0.4688811 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.084064 electrons x Angstroem Tr[quadrupol] -14399.383616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000207 eV added-field ion interaction -4.718747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62981E+00 rms(broyden)= 0.62981E+00 rms(prec ) = 0.63243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0303 15.0213 3.1108 3.1108 2.7258 1.4882 1.3559 1.3559 0.6472 0.9400 0.9400 0.9029 0.9029 0.2550 0.2550 0.5483 0.5483 0.6267 0.5875 0.5189 0.4412 0.4252 0.4252 0.0626 0.3998 0.3525 0.1150 0.2956 0.2835 0.2695 0.1647 0.1777 0.1839 0.1839 0.1873 0.2137 0.2137 0.2509 0.2509 0.2460 0.2295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.93331707 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402388.22950902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05166561 PAW double counting = 61710.75555638 -60089.49177131 entropy T*S EENTRO = 0.00026108 eigenvalues EBANDS = -2508.88579165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14399389 eV energy without entropy = -415.14425497 energy(sigma->0) = -415.14408092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15286 total energy-change (2. order) : 0.1843166E+00 (-0.2373405E-02) number of electron 674.0000010 magnetization 0.1813546 augmentation part 200.2846446 magnetization -0.0844322 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.081132 electrons x Angstroem Tr[quadrupol] -14399.235563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction -4.554147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64700E+00 rms(broyden)= 0.64700E+00 rms(prec ) = 0.64927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0187 15.1190 3.0973 3.0973 2.7186 1.5181 1.3697 1.3697 0.9475 0.9475 0.9561 0.9561 0.3917 0.3917 0.3520 0.5426 0.5426 0.6304 0.5855 0.5151 0.0398 0.0852 0.4542 0.4177 0.4177 0.2963 0.2963 0.3938 0.3603 0.1648 0.1673 0.1785 0.1892 0.1978 0.2110 0.2959 0.2848 0.2848 0.2291 0.2504 0.2523 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.09793181 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402388.63039154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15372526 PAW double counting = 61715.34671371 -60094.07989818 entropy T*S EENTRO = 0.00096239 eigenvalues EBANDS = -2508.57099865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95967727 eV energy without entropy = -414.96063966 energy(sigma->0) = -414.95999806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14498 total energy-change (2. order) : 0.1414236E+00 (-0.4404873E-02) number of electron 674.0000010 magnetization 0.1953132 augmentation part 200.2928009 magnetization 0.0100987 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.064183 electrons x Angstroem Tr[quadrupol] -14399.099795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000121 eV added-field ion interaction -3.602786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66548E+00 rms(broyden)= 0.66548E+00 rms(prec ) = 0.66824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0161 15.3542 3.0956 3.0956 2.7094 1.5473 1.3527 1.3527 0.7049 0.9607 0.9607 0.3807 0.9619 0.9619 0.3204 0.3204 0.5527 0.5527 0.6357 0.5776 0.5142 0.4428 0.4428 0.4479 0.0732 0.0909 0.3895 0.2798 0.2798 0.3482 0.1638 0.1662 0.1784 0.1894 0.1978 0.2098 0.3043 0.2866 0.2866 0.2303 0.2504 0.2530 0.2530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.04936461 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402382.98411769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17910763 PAW double counting = 61710.64012291 -60089.36783864 entropy T*S EENTRO = 0.00034133 eigenvalues EBANDS = -2515.05751174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81825365 eV energy without entropy = -414.81859498 energy(sigma->0) = -414.81836743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12244 total energy-change (2. order) :-0.1010506E+00 (-0.2108893E-02) number of electron 674.0000010 magnetization 0.1898983 augmentation part 200.2956499 magnetization 0.0055782 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.065309 electrons x Angstroem Tr[quadrupol] -14399.134906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000125 eV added-field ion interaction -3.665949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65852E+00 rms(broyden)= 0.65852E+00 rms(prec ) = 0.66140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0204 15.2977 3.1692 3.1692 2.7022 1.1984 1.5419 1.3575 1.3575 0.9571 0.9571 0.9437 0.9437 0.5287 0.5287 0.1448 0.5179 0.5179 0.6381 0.0134 0.4563 0.4563 0.5742 0.5411 0.4902 0.0854 0.4353 0.3853 0.3853 0.3393 0.3393 0.2846 0.2846 0.1649 0.1686 0.1783 0.1894 0.1979 0.2021 0.2296 0.2538 0.2538 0.2486 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.98619688 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402383.22041245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14013463 PAW double counting = 61711.82030551 -60090.55974269 entropy T*S EENTRO = 0.00040644 eigenvalues EBANDS = -2514.80847049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91930423 eV energy without entropy = -414.91971067 energy(sigma->0) = -414.91943971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9784 total energy-change (2. order) :-0.1632423E-01 (-0.1161595E-03) number of electron 674.0000010 magnetization 0.2264411 augmentation part 200.2958585 magnetization 0.0447283 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.067676 electrons x Angstroem Tr[quadrupol] -14399.172859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction -3.798835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65826E+00 rms(broyden)= 0.65826E+00 rms(prec ) = 0.66121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0099 15.1999 3.1831 3.1831 2.7238 1.1752 1.5034 1.3237 1.3237 0.7199 0.7199 1.0191 1.0191 0.8934 0.8934 0.0980 0.0980 0.5401 0.5401 0.4131 0.4131 0.6109 0.6109 0.5667 0.4942 0.0753 0.4354 0.3863 0.3863 0.1647 0.1664 0.1783 0.1893 0.1975 0.2029 0.3374 0.3153 0.3153 0.2894 0.2894 0.2307 0.2605 0.2479 0.2514 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.85330148 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402384.01242479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13143932 PAW double counting = 61712.07243284 -60090.81340581 entropy T*S EENTRO = 0.00040121 eigenvalues EBANDS = -2513.88965064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.93562846 eV energy without entropy = -414.93602967 energy(sigma->0) = -414.93576219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9640 total energy-change (2. order) : 0.1753378E-01 (-0.1693713E-03) number of electron 674.0000010 magnetization 0.2319125 augmentation part 200.2977560 magnetization 0.0400154 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.060072 electrons x Angstroem Tr[quadrupol] -14399.075461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000106 eV added-field ion interaction -3.372021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65836E+00 rms(broyden)= 0.65836E+00 rms(prec ) = 0.66130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9144 11.6185 2.5301 2.5301 2.5208 1.5174 1.5174 0.8770 0.9126 0.9126 0.9558 0.9558 0.7678 0.7678 0.5626 0.5626 0.5980 0.1884 0.1884 0.5480 0.0371 0.4537 0.3508 0.3508 0.3648 0.3648 0.1422 0.3353 0.3213 0.3213 0.1655 0.1790 0.1917 0.1917 0.2179 0.2275 0.2483 0.2507 0.2600 0.2784 0.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.28014407 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402381.67492652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14245175 PAW double counting = 61712.59217060 -60091.33325785 entropy T*S EENTRO = 0.00042603 eigenvalues EBANDS = -2516.64738070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91809468 eV energy without entropy = -414.91852071 energy(sigma->0) = -414.91823669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14778 total energy-change (2. order) : 0.6979618E-01 (-0.4437825E-03) number of electron 674.0000010 magnetization 0.0676596 augmentation part 200.2910284 magnetization -0.1218372 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.080744 electrons x Angstroem Tr[quadrupol] -14399.309940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000191 eV added-field ion interaction -4.532383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66096E+00 rms(broyden)= 0.66096E+00 rms(prec ) = 0.66378E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9059 11.8926 2.5211 2.5211 2.5216 1.5374 1.5374 0.8047 0.8922 0.8922 0.9539 0.9539 0.7771 0.7771 0.5650 0.5650 0.6057 0.2041 0.2041 0.5532 0.0352 0.3412 0.3412 0.4438 0.3945 0.3945 0.1347 0.3602 0.3602 0.1656 0.1796 0.1868 0.2006 0.2245 0.2245 0.2292 0.2559 0.2559 0.2651 0.2924 0.2924 0.2838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.11969703 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402387.71250698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16944748 PAW double counting = 61712.23831075 -60090.96258634 entropy T*S EENTRO = 0.00038357 eigenvalues EBANDS = -2509.42332196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.84829850 eV energy without entropy = -414.84868207 energy(sigma->0) = -414.84842636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12667 total energy-change (2. order) :-0.9044777E-02 (-0.2439102E-03) number of electron 674.0000010 magnetization 0.1110469 augmentation part 200.2965383 magnetization -0.0433339 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.074678 electrons x Angstroem Tr[quadrupol] -14399.293656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction -4.191857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65890E+00 rms(broyden)= 0.65890E+00 rms(prec ) = 0.66232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9084 12.5241 2.5424 2.5424 2.5231 1.5234 1.5234 0.8025 0.8025 0.5450 0.5450 0.9729 0.9729 0.7584 0.7584 0.5746 0.5746 0.1017 0.1017 0.5926 0.5579 0.4021 0.4021 0.4857 0.4857 0.1032 0.3546 0.3546 0.3524 0.3524 0.1657 0.1786 0.1863 0.1917 0.2004 0.2242 0.2465 0.2465 0.2502 0.2643 0.2951 0.2865 0.2865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.46025056 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402386.00810419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15588834 PAW double counting = 61710.71261999 -60089.44296601 entropy T*S EENTRO = 0.00029634 eigenvalues EBANDS = -2511.45760626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.85734328 eV energy without entropy = -414.85763962 energy(sigma->0) = -414.85744206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13017 total energy-change (2. order) :-0.3639747E-01 (-0.1581784E-02) number of electron 674.0000010 magnetization 0.0638903 augmentation part 200.2956845 magnetization -0.1098611 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.063621 electrons x Angstroem Tr[quadrupol] -14399.139772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction -3.571233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66438E+00 rms(broyden)= 0.66438E+00 rms(prec ) = 0.66736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9232 12.6614 2.5543 2.5543 2.4961 1.1252 1.1252 1.4715 1.4715 1.0465 1.0465 0.7846 0.7846 0.7525 0.7525 0.4323 0.4323 0.5602 0.5602 0.0901 0.0901 0.6205 0.5570 0.0687 0.4515 0.4515 0.3773 0.3773 0.3301 0.3301 0.3489 0.1652 0.1709 0.1781 0.1892 0.1928 0.3055 0.2293 0.2293 0.2525 0.2539 0.2539 0.2865 0.2865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.08091936 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402383.00214894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15813540 PAW double counting = 61710.40184824 -60089.13568350 entropy T*S EENTRO = 0.00035656 eigenvalues EBANDS = -2515.11944582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.89374075 eV energy without entropy = -414.89409731 energy(sigma->0) = -414.89385961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13963 total energy-change (2. order) :-0.7132877E-01 (-0.3154096E-02) number of electron 674.0000010 magnetization 0.0474410 augmentation part 200.2971694 magnetization -0.1282458 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.053240 electrons x Angstroem Tr[quadrupol] -14398.970377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction -2.988504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67089E+00 rms(broyden)= 0.67089E+00 rms(prec ) = 0.67337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9383 12.6592 2.5693 2.5693 2.4569 1.5215 1.5215 1.3977 1.3977 1.1200 1.1200 0.9774 0.9774 0.8476 0.8476 0.1661 0.6580 0.5589 0.5589 0.3887 0.3887 0.0150 0.5497 0.0674 0.4457 0.4457 0.3983 0.3643 0.3643 0.3292 0.3292 0.1648 0.1706 0.1778 0.1895 0.1938 0.2954 0.2954 0.2921 0.2278 0.2356 0.2764 0.2487 0.2533 0.2533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.66368378 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402379.41149102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13360910 PAW double counting = 61707.03075149 -60085.76621303 entropy T*S EENTRO = 0.00025044 eigenvalues EBANDS = -2519.33793821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96506952 eV energy without entropy = -414.96531996 energy(sigma->0) = -414.96515300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11309 total energy-change (2. order) : 0.4525326E-01 (-0.1724704E-02) number of electron 674.0000010 magnetization 0.9145496 augmentation part 200.2965310 magnetization 0.7440290 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.055151 electrons x Angstroem Tr[quadrupol] -14399.000602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction -3.095764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67019E+00 rms(broyden)= 0.67019E+00 rms(prec ) = 0.67273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8051 7.3551 2.9097 1.9350 1.5506 1.5506 1.7417 1.1021 1.1960 1.1960 0.7980 0.7980 0.7904 0.2781 0.2781 0.6166 0.6166 0.5812 0.5812 0.5404 0.5404 0.6183 0.0726 0.1314 0.1314 0.4026 0.3745 0.3745 0.1651 0.1766 0.1896 0.1896 0.3055 0.3055 0.2318 0.2338 0.2590 0.2590 0.2558 0.2838 0.2884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.55641783 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402380.02053548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13787195 PAW double counting = 61709.04075457 -60087.77433358 entropy T*S EENTRO = 0.00022666 eigenvalues EBANDS = -2518.58249615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91981625 eV energy without entropy = -414.92004292 energy(sigma->0) = -414.91989181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17570 total energy-change (2. order) :-0.3914455E-01 (-0.4410086E-02) number of electron 674.0000010 magnetization 0.5271206 augmentation part 200.2790617 magnetization 0.2154341 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.053492 electrons x Angstroem Tr[quadrupol] -14399.259407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction -3.002629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63300E+00 rms(broyden)= 0.63300E+00 rms(prec ) = 0.63677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7929 7.2829 2.8768 2.0220 1.5101 1.5101 1.7392 1.0783 1.2597 1.2597 0.9154 0.3001 0.3001 0.6442 0.6442 0.7052 0.7052 0.5478 0.5478 0.6352 0.5559 0.5559 0.1607 0.1607 0.0655 0.4127 0.3553 0.3553 0.3084 0.3084 0.1658 0.1766 0.1901 0.1901 0.1895 0.3097 0.2851 0.2851 0.2559 0.2559 0.2416 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.64955838 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402389.98095994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23353915 PAW double counting = 61729.00897428 -60107.73407874 entropy T*S EENTRO = 0.00130541 eigenvalues EBANDS = -2508.85957729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95896080 eV energy without entropy = -414.96026621 energy(sigma->0) = -414.95939594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14095 total energy-change (2. order) : 0.7625201E-01 (-0.7587210E-03) number of electron 674.0000010 magnetization 0.7640651 augmentation part 200.2874382 magnetization 0.5309447 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.048939 electrons x Angstroem Tr[quadrupol] -14399.270268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction -2.747101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64349E+00 rms(broyden)= 0.64349E+00 rms(prec ) = 0.64844E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8018 7.7999 2.3465 2.8255 1.8536 1.4287 1.4287 0.8880 1.2344 1.2344 0.5295 0.5295 0.9017 0.7870 0.7870 0.6571 0.5786 0.5786 0.5162 0.5162 0.4377 0.4377 0.0636 0.1658 0.1658 0.4624 0.4624 0.3790 0.3306 0.3306 0.1599 0.1690 0.1772 0.1894 0.2140 0.2140 0.2937 0.2937 0.2823 0.2823 0.2354 0.2548 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.90510002 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402388.13987683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25127365 PAW double counting = 61725.90464717 -60104.63445439 entropy T*S EENTRO = 0.00070506 eigenvalues EBANDS = -2510.89238142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.88270880 eV energy without entropy = -414.88341386 energy(sigma->0) = -414.88294382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12222 total energy-change (2. order) :-0.3149854E-01 (-0.5760049E-03) number of electron 674.0000010 magnetization 0.8822960 augmentation part 200.2823232 magnetization 0.6005762 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.056925 electrons x Angstroem Tr[quadrupol] -14399.310658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction -3.195360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63469E+00 rms(broyden)= 0.63469E+00 rms(prec ) = 0.63890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8174 7.9767 2.5918 2.8347 1.9164 1.5060 1.5060 1.3507 1.3507 0.6511 0.7742 0.7742 0.8980 0.7434 0.7434 0.7164 0.3762 0.3762 0.5367 0.5367 0.5594 0.5594 0.5012 0.4729 0.4729 0.0642 0.3696 0.1340 0.2069 0.2069 0.3385 0.3081 0.3081 0.1600 0.1770 0.1857 0.1942 0.1942 0.2308 0.2838 0.2755 0.2755 0.2559 0.2559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.45681583 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402390.22932122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26444125 PAW double counting = 61727.18163621 -60105.91038260 entropy T*S EENTRO = 0.00101183 eigenvalues EBANDS = -2508.40068658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91420734 eV energy without entropy = -414.91521917 energy(sigma->0) = -414.91454462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14620 total energy-change (2. order) :-0.1466151E-01 (-0.8285438E-03) number of electron 674.0000010 magnetization 0.8367183 augmentation part 200.2782618 magnetization 0.5210234 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.070672 electrons x Angstroem Tr[quadrupol] -14399.348031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction -3.967029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63355E+00 rms(broyden)= 0.63354E+00 rms(prec ) = 0.63683E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8373 7.8408 2.9504 2.7762 2.2279 1.5719 1.5719 1.1106 1.1106 1.3867 1.3867 0.4868 0.8967 0.7869 0.6605 0.6605 0.3956 0.3956 0.5406 0.5406 0.6037 0.6037 0.5817 0.4735 0.4299 0.4299 0.4274 0.0651 0.0948 0.3254 0.3072 0.3072 0.1639 0.2059 0.2059 0.1764 0.1887 0.1887 0.1879 0.2892 0.2892 0.2330 0.2487 0.2589 0.2589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.68509588 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402391.96405780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23899095 PAW double counting = 61726.60068909 -60105.31764667 entropy T*S EENTRO = 0.00137346 eigenvalues EBANDS = -2505.89559171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.92886885 eV energy without entropy = -414.93024231 energy(sigma->0) = -414.92932667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16897 total energy-change (2. order) :-0.1138603E+00 (-0.6122708E-02) number of electron 674.0000010 magnetization -0.0495358 augmentation part 200.2709914 magnetization -0.3735239 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.098655 electrons x Angstroem Tr[quadrupol] -14399.582775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000285 eV added-field ion interaction -5.243447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62472E+00 rms(broyden)= 0.62472E+00 rms(prec ) = 0.62750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8219 8.1719 2.8389 2.2116 1.8438 1.1150 1.1150 1.5231 1.2542 0.6617 0.6617 0.9000 0.8023 0.8023 0.8054 0.8054 0.1617 0.6219 0.4791 0.4791 0.0952 0.0952 0.4003 0.4003 0.4049 0.4049 0.3937 0.2926 0.2926 0.3002 0.3002 0.2820 0.2820 0.1648 0.2488 0.2409 0.2319 0.2280 0.1896 0.1896 0.1822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.40853923 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402396.93106526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16437107 PAW double counting = 61725.22968694 -60103.93890208 entropy T*S EENTRO = 0.00131576 eigenvalues EBANDS = -2499.69895280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.04272920 eV energy without entropy = -415.04404496 energy(sigma->0) = -415.04316779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17340 total energy-change (2. order) : 0.2827470E+00 (-0.1327094E-01) number of electron 674.0000010 magnetization 0.1570385 augmentation part 200.2895311 magnetization -0.0032828 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.083609 electrons x Angstroem Tr[quadrupol] -14399.474729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000205 eV added-field ion interaction -4.194276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67288E+00 rms(broyden)= 0.67288E+00 rms(prec ) = 0.67738E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8262 8.1805 2.6041 2.8441 1.8217 1.3304 1.3304 1.5765 1.2126 0.8699 0.8699 0.6686 0.6686 0.9155 0.8632 0.1642 0.5302 0.5302 0.6300 0.6103 0.0038 0.3976 0.3976 0.1305 0.1305 0.4198 0.3844 0.3844 0.2814 0.2814 0.3010 0.3010 0.2821 0.2821 0.1647 0.2479 0.2479 0.2293 0.2293 0.1872 0.1872 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.45779023 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402389.76473585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20268565 PAW double counting = 61723.14700422 -60101.86807415 entropy T*S EENTRO = 0.00060096 eigenvalues EBANDS = -2507.65753123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75998223 eV energy without entropy = -414.76058320 energy(sigma->0) = -414.76018255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16861 total energy-change (2. order) :-0.6883042E-01 (-0.6468158E-02) number of electron 674.0000010 magnetization 0.3558831 augmentation part 200.2790796 magnetization 0.1519506 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.116975 electrons x Angstroem Tr[quadrupol] -14399.859027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000400 eV added-field ion interaction -5.519096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64505E+00 rms(broyden)= 0.64505E+00 rms(prec ) = 0.65009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8236 7.9509 2.6004 2.9657 1.9668 1.2890 1.2890 1.5698 1.2438 0.3220 0.9654 0.9654 0.6812 0.6812 0.9348 0.8865 0.1250 0.5216 0.5216 0.6168 0.6168 0.4205 0.4205 0.1158 0.1158 0.4182 0.3781 0.3781 0.3110 0.3110 0.1515 0.1647 0.1825 0.1825 0.1823 0.3183 0.2899 0.2899 0.2305 0.2416 0.2511 0.2511 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.13277410 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402398.10651196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19896022 PAW double counting = 61726.56292178 -60105.28242469 entropy T*S EENTRO = 0.00056354 eigenvalues EBANDS = -2498.05737358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.82881266 eV energy without entropy = -414.82937620 energy(sigma->0) = -414.82900050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16182 total energy-change (2. order) : 0.7321255E-01 (-0.8075284E-02) number of electron 674.0000010 magnetization 0.3902020 augmentation part 200.2809698 magnetization 0.1375820 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.122842 electrons x Angstroem Tr[quadrupol] -14399.906896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000441 eV added-field ion interaction -5.429382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64229E+00 rms(broyden)= 0.64229E+00 rms(prec ) = 0.64730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8139 7.9228 3.0387 1.9516 2.0599 1.4810 1.4810 1.5469 1.2470 0.6934 0.6934 0.9770 0.9770 0.9148 0.9148 0.4501 0.4501 0.5818 0.5818 0.6202 0.6202 0.0235 0.0235 0.4161 0.4161 0.0928 0.4219 0.3628 0.3628 0.3192 0.3192 0.1582 0.1652 0.1791 0.1889 0.1889 0.3249 0.2341 0.2341 0.2459 0.2459 0.3002 0.2860 0.2860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.22244750 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402398.52391668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23477061 PAW double counting = 61729.34030316 -60108.06882701 entropy T*S EENTRO = 0.00089678 eigenvalues EBANDS = -2497.68355240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75560011 eV energy without entropy = -414.75649689 energy(sigma->0) = -414.75589903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14243 total energy-change (2. order) :-0.9304801E-01 (-0.1333223E-02) number of electron 674.0000010 magnetization 0.3735721 augmentation part 200.2808061 magnetization 0.1135552 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.131716 electrons x Angstroem Tr[quadrupol] -14400.046208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000508 eV added-field ion interaction -5.821640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62813E+00 rms(broyden)= 0.62812E+00 rms(prec ) = 0.63364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8437 8.6560 2.8983 2.0992 2.0339 1.6827 1.6827 1.5149 0.8701 0.8701 1.2139 0.9866 0.9866 0.9067 0.9067 0.6566 0.6566 0.1162 0.4941 0.4941 0.6182 0.6182 0.0741 0.0871 0.4184 0.4184 0.3233 0.3233 0.4153 0.3826 0.3826 0.1552 0.1648 0.1764 0.1903 0.1903 0.2347 0.2347 0.2451 0.2451 0.3214 0.3131 0.2947 0.2947 0.2739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.83012365 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402401.23829451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18696654 PAW double counting = 61727.36253125 -60106.09518916 entropy T*S EENTRO = 0.00095008 eigenvalues EBANDS = -2494.61801390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.84864811 eV energy without entropy = -414.84959819 energy(sigma->0) = -414.84896481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17062 total energy-change (2. order) :-0.3122348E+00 (-0.7499740E-02) number of electron 674.0000010 magnetization -0.3144529 augmentation part 200.2755509 magnetization -0.5612793 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.183213 electrons x Angstroem Tr[quadrupol] -14400.692723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000982 eV added-field ion interaction -8.097693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59012E+00 rms(broyden)= 0.59012E+00 rms(prec ) = 0.59643E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6691 2.0148 2.6252 1.5657 1.5657 1.5883 1.5883 1.2034 1.2034 1.2037 0.7034 0.7034 0.9579 0.1416 0.8266 0.7595 0.6701 0.6701 0.5125 0.5125 0.5823 0.0697 0.4257 0.4257 0.1257 0.1257 0.3844 0.3844 0.1666 0.1796 0.1796 0.1891 0.3137 0.3137 0.3096 0.2434 0.2473 0.2473 0.2643 0.2886 0.2824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.55359625 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402415.04694139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01317935 PAW double counting = 61720.15060250 -60098.90181288 entropy T*S EENTRO = 0.00095607 eigenvalues EBANDS = -2478.65274074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16088290 eV energy without entropy = -415.16183896 energy(sigma->0) = -415.16120158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17575 total energy-change (2. order) : 0.1465260E+00 (-0.2286490E-02) number of electron 674.0000010 magnetization -0.3055066 augmentation part 200.2707458 magnetization -0.3925086 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.269242 electrons x Angstroem Tr[quadrupol] -14401.587549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002121 eV added-field ion interaction -11.900038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61526E+00 rms(broyden)= 0.61526E+00 rms(prec ) = 0.62044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6660 2.0079 2.6322 1.4930 1.4930 1.5578 1.5578 0.8032 0.8032 1.2341 1.2341 1.2119 0.9588 0.8799 0.1211 0.7685 0.6830 0.6830 0.5340 0.5340 0.5933 0.4598 0.4598 0.0711 0.1269 0.1269 0.3815 0.3815 0.1661 0.1790 0.1790 0.1886 0.3171 0.3171 0.3010 0.3010 0.2435 0.2459 0.2459 0.2611 0.2885 0.2794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.75011226 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402433.46434456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99580273 PAW double counting = 61716.65007955 -60095.44138898 entropy T*S EENTRO = 0.00065741 eigenvalues EBANDS = -2456.22755322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01435687 eV energy without entropy = -415.01501428 energy(sigma->0) = -415.01457601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16011 total energy-change (2. order) :-0.1439005E+00 (-0.3135798E-02) number of electron 674.0000010 magnetization -0.3035842 augmentation part 200.2602450 magnetization -0.3858440 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.290049 electrons x Angstroem Tr[quadrupol] -14401.856518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002461 eV added-field ion interaction -12.819671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59879E+00 rms(broyden)= 0.59879E+00 rms(prec ) = 0.60416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6619 2.6319 1.9096 1.4260 1.4260 1.5890 1.5890 0.8803 0.8803 1.2891 1.2891 1.2005 0.9537 0.9076 0.1031 0.7694 0.5295 0.5295 0.6451 0.6451 0.6125 0.5522 0.5522 0.0714 0.1374 0.1374 0.3831 0.3831 0.1661 0.1777 0.1777 0.1889 0.2160 0.3217 0.3217 0.3028 0.3028 0.3102 0.2425 0.2400 0.2608 0.2648 0.2827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.83013873 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402440.19683122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92621637 PAW double counting = 61717.95055912 -60096.74460244 entropy T*S EENTRO = 0.00104360 eigenvalues EBANDS = -2448.64705947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15825739 eV energy without entropy = -415.15930099 energy(sigma->0) = -415.15860526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8343 total energy-change (2. order) : 0.1190849E-01 (-0.2665634E-04) number of electron 674.0000010 magnetization -0.2670411 augmentation part 200.2612861 magnetization -0.3502783 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.287232 electrons x Angstroem Tr[quadrupol] -14401.824179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002414 eV added-field ion interaction -12.695176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60018E+00 rms(broyden)= 0.60018E+00 rms(prec ) = 0.60559E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6620 2.6596 1.9271 1.5090 1.5090 1.5878 1.5878 0.9383 0.9383 1.2854 1.2854 1.2115 0.9708 0.9036 0.7840 0.5645 0.5645 0.0825 0.6922 0.6922 0.5876 0.5439 0.5439 0.0726 0.3835 0.3835 0.1566 0.1566 0.1911 0.1911 0.1636 0.1871 0.1806 0.1720 0.3286 0.3286 0.3120 0.2961 0.2961 0.2419 0.2600 0.2600 0.2828 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.95468167 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402439.35857503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93379835 PAW double counting = 61717.98645649 -60096.78054593 entropy T*S EENTRO = 0.00092358 eigenvalues EBANDS = -2449.60536597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14634890 eV energy without entropy = -415.14727248 energy(sigma->0) = -415.14665676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12838 total energy-change (2. order) : 0.6136098E-01 (-0.6643284E-03) number of electron 674.0000010 magnetization -0.2544985 augmentation part 200.2662761 magnetization -0.3504796 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.268354 electrons x Angstroem Tr[quadrupol] -14401.603363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002107 eV added-field ion interaction -11.860759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60559E+00 rms(broyden)= 0.60559E+00 rms(prec ) = 0.61097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6834 2.4611 2.7272 1.5292 1.5292 1.6030 1.6030 1.0243 1.0243 1.2883 1.2883 1.2252 0.9728 0.9094 0.1037 0.7497 0.7497 0.7545 0.6273 0.6273 0.4878 0.4878 0.5879 0.0691 0.0887 0.4536 0.4109 0.4109 0.3833 0.1663 0.1663 0.1756 0.1756 0.1898 0.2027 0.3216 0.3068 0.3068 0.3076 0.2433 0.2433 0.2594 0.2594 0.2845 0.2845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.78940548 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402434.07191756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97102641 PAW double counting = 61719.21172630 -60098.00146466 entropy T*S EENTRO = 0.00065166 eigenvalues EBANDS = -2455.70669350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.08498792 eV energy without entropy = -415.08563958 energy(sigma->0) = -415.08520514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12160 total energy-change (2. order) : 0.5746649E-01 (-0.6752884E-03) number of electron 674.0000010 magnetization 1.0745902 augmentation part 200.2690803 magnetization 0.9732320 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.257382 electrons x Angstroem Tr[quadrupol] -14401.480251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001938 eV added-field ion interaction -11.375827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60896E+00 rms(broyden)= 0.60896E+00 rms(prec ) = 0.61447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6605 2.6929 1.2087 1.2087 1.7204 1.5140 1.5140 1.4921 0.6260 1.2073 0.7459 0.7459 0.9959 0.8765 0.8765 0.8745 0.7385 0.0432 0.4765 0.4765 0.5960 0.4813 0.4813 0.5351 0.0778 0.3666 0.3467 0.3467 0.1665 0.1769 0.1840 0.2070 0.2070 0.3229 0.2933 0.2933 0.2875 0.2690 0.2431 0.2519 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.27450595 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402430.99436760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99923893 PAW double counting = 61720.24776744 -60099.03525156 entropy T*S EENTRO = 0.00062568 eigenvalues EBANDS = -2459.24231822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02752144 eV energy without entropy = -415.02814711 energy(sigma->0) = -415.02772999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1207422E+01 (-0.3508575E+00) number of electron 674.0000010 magnetization 1.1968750 augmentation part 200.3168715 magnetization 1.0745458 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.403838 electrons x Angstroem Tr[quadrupol] -14404.758962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004771 eV added-field ion interaction -22.668527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50603E+00 rms(broyden)= 0.50587E+00 rms(prec ) = 0.55956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6540 2.7288 1.2388 1.2388 0.7718 1.7406 1.5411 1.5411 1.4979 1.1984 0.7437 0.7437 0.9902 0.8413 0.8413 0.7613 0.7613 0.0270 0.6292 0.5581 0.5581 0.3911 0.3911 0.5309 0.1615 0.1615 0.3845 0.3415 0.3345 0.3345 0.1653 0.1718 0.1823 0.2110 0.2110 0.2906 0.2906 0.2873 0.2439 0.2542 0.2542 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.97897319 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402503.23534412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87583157 PAW double counting = 61663.88249635 -60042.86603912 entropy T*S EENTRO = -0.00004731 eigenvalues EBANDS = -2376.59309145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23494296 eV energy without entropy = -416.23489565 energy(sigma->0) = -416.23492719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17544 total energy-change (2. order) : 0.2273305E+00 (-0.4813476E-02) number of electron 674.0000010 magnetization 1.2815351 augmentation part 200.3204764 magnetization 1.1379323 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.300995 electrons x Angstroem Tr[quadrupol] -14403.687946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002650 eV added-field ion interaction -18.691741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47298E+00 rms(broyden)= 0.47298E+00 rms(prec ) = 0.53602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6602 2.8529 1.7317 1.6542 1.6542 0.8344 1.4940 0.8804 0.8804 1.0309 1.0309 1.1762 1.0112 0.9025 0.9025 0.8152 0.8152 0.0391 0.4698 0.4698 0.6376 0.6084 0.0406 0.4951 0.4951 0.3046 0.3046 0.3767 0.3600 0.1663 0.3394 0.1747 0.1838 0.2113 0.2113 0.3117 0.2877 0.2877 0.2849 0.2375 0.2629 0.2509 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.95787911 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402478.24354318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16503454 PAW double counting = 61673.09795205 -60052.07495324 entropy T*S EENTRO = -0.00013946 eigenvalues EBANDS = -2405.63212020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00761243 eV energy without entropy = -416.00747297 energy(sigma->0) = -416.00756594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17328 total energy-change (2. order) : 0.5851668E-01 (-0.2557808E-02) number of electron 674.0000010 magnetization 1.3710005 augmentation part 200.3351662 magnetization 1.2229992 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.213988 electrons x Angstroem Tr[quadrupol] -14402.737497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001340 eV added-field ion interaction -13.927123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44953E+00 rms(broyden)= 0.44952E+00 rms(prec ) = 0.51195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6789 2.8940 1.1002 1.8901 1.2429 1.2429 1.6643 1.5097 1.5097 0.8224 0.8224 1.1837 1.0181 0.9758 0.9758 0.7988 0.7988 0.0110 0.6364 0.5366 0.5366 0.4143 0.4143 0.5605 0.4778 0.4778 0.1044 0.4037 0.3625 0.3625 0.3453 0.1662 0.1764 0.1838 0.2062 0.2062 0.2988 0.2988 0.2871 0.2730 0.2415 0.2617 0.2497 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.72380856 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402455.62739884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.24502960 PAW double counting = 61684.49848138 -60063.49906625 entropy T*S EENTRO = -0.00023461 eigenvalues EBANDS = -2433.01199352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94909575 eV energy without entropy = -415.94886113 energy(sigma->0) = -415.94901754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17871 total energy-change (2. order) :-0.1195546E+00 (-0.1467671E-01) number of electron 674.0000010 magnetization 1.4640615 augmentation part 200.3567849 magnetization 1.2907503 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.022348 electrons x Angstroem Tr[quadrupol] -14400.139886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.521136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36285E+00 rms(broyden)= 0.36282E+00 rms(prec ) = 0.42651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6891 2.9034 1.1040 1.9214 1.3886 1.3886 1.6524 1.5200 1.5200 0.8239 0.8239 1.2256 1.0357 1.0357 1.0056 0.7029 0.7029 0.7359 0.7359 0.6857 0.4164 0.4164 0.0050 0.5312 0.5312 0.4778 0.1058 0.3770 0.3770 0.3670 0.3670 0.1660 0.3456 0.1764 0.1838 0.2067 0.2067 0.2434 0.2477 0.2477 0.3058 0.2586 0.2734 0.2875 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.17339229 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402392.34242923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23145401 PAW double counting = 61712.73140694 -60091.72918603 entropy T*S EENTRO = -0.00024374 eigenvalues EBANDS = -2511.85532253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06865034 eV energy without entropy = -416.06840660 energy(sigma->0) = -416.06856910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17875 total energy-change (2. order) :-0.1100977E+00 (-0.1378325E-01) number of electron 674.0000010 magnetization 1.0585150 augmentation part 200.3547398 magnetization 0.8695787 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.144165 electrons x Angstroem Tr[quadrupol] -14398.473188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000608 eV added-field ion interaction 9.812912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27196E+00 rms(broyden)= 0.27189E+00 rms(prec ) = 0.31642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6754 2.6056 0.9710 1.4468 1.4468 1.6778 1.3729 1.3729 1.2637 0.7526 0.7526 0.9817 0.9380 0.9380 0.8398 0.8398 0.8609 0.6976 0.6976 0.4601 0.4601 0.0184 0.5999 0.1045 0.3797 0.3797 0.4049 0.4049 0.1773 0.1869 0.3564 0.2095 0.2095 0.3148 0.3148 0.2337 0.2521 0.2535 0.2863 0.2804 0.2744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.46457449 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402357.05779446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13561830 PAW double counting = 61732.66674703 -60111.62766624 entropy T*S EENTRO = -0.00017282 eigenvalues EBANDS = -2555.48233226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17874802 eV energy without entropy = -416.17857519 energy(sigma->0) = -416.17869041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17888 total energy-change (2. order) :-0.2029046E+00 (-0.6597504E-02) number of electron 674.0000010 magnetization 0.9818122 augmentation part 200.3077847 magnetization 0.8647864 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.016823 electrons x Angstroem Tr[quadrupol] -14399.190247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 1.044728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22171E+00 rms(broyden)= 0.22168E+00 rms(prec ) = 0.24723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6732 2.6530 1.5121 1.5121 0.8255 1.6864 1.3835 1.3835 0.7554 0.7554 1.1423 1.1423 0.8340 0.8340 0.9697 0.9697 0.9302 0.4664 0.4664 0.6598 0.6598 0.6324 0.0324 0.0949 0.4209 0.4209 0.3672 0.3672 0.3795 0.3561 0.1777 0.1859 0.3148 0.3148 0.2082 0.2082 0.2953 0.2793 0.2699 0.2526 0.2526 0.2297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.69699065 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402382.96448578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74258353 PAW double counting = 61724.60651722 -60103.47960700 entropy T*S EENTRO = 0.00006455 eigenvalues EBANDS = -2520.70599373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38165261 eV energy without entropy = -416.38171716 energy(sigma->0) = -416.38167413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17587 total energy-change (2. order) :-0.1332985E+00 (-0.2473995E-02) number of electron 674.0000010 magnetization 0.9086859 augmentation part 200.2836226 magnetization 0.8202091 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.086357 electrons x Angstroem Tr[quadrupol] -14400.048260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000218 eV added-field ion interaction -5.362771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22656E+00 rms(broyden)= 0.22656E+00 rms(prec ) = 0.24090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6721 2.7112 1.5653 1.5653 1.6884 0.7174 1.4064 1.4064 1.2410 1.2410 0.7432 0.7432 1.0092 1.0092 0.8261 0.8261 0.7756 0.6459 0.6459 0.6665 0.4452 0.4452 0.6002 0.0393 0.0981 0.3823 0.3823 0.4109 0.3896 0.3568 0.1781 0.1862 0.2065 0.2065 0.2192 0.2326 0.2542 0.2568 0.2820 0.2820 0.3218 0.3089 0.3089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.28928155 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402407.55451210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48722526 PAW double counting = 61709.26658633 -60088.11771494 entropy T*S EENTRO = 0.00049714 eigenvalues EBANDS = -2489.60859229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51495110 eV energy without entropy = -416.51544824 energy(sigma->0) = -416.51511681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17544 total energy-change (2. order) :-0.4551334E-01 (-0.2582041E-02) number of electron 674.0000010 magnetization 0.8412730 augmentation part 200.2547931 magnetization 0.7774098 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.213364 electrons x Angstroem Tr[quadrupol] -14401.223046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001332 eV added-field ion interaction -13.249894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23585E+00 rms(broyden)= 0.23585E+00 rms(prec ) = 0.24383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6705 2.7683 1.4281 1.4281 1.6883 0.7165 1.3955 1.3955 1.2851 1.2851 0.7781 0.7781 0.9449 0.9449 0.9975 0.9975 0.7708 0.7708 0.6761 0.6761 0.6348 0.4107 0.4107 0.0321 0.5208 0.1096 0.3631 0.3631 0.3827 0.3709 0.3505 0.1804 0.1804 0.1979 0.1979 0.2034 0.3150 0.3150 0.2300 0.2831 0.2831 0.2553 0.2553 0.2615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.40104476 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402440.10478319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34089390 PAW double counting = 61697.41956492 -60076.25499490 entropy T*S EENTRO = 0.00038214 eigenvalues EBANDS = -2449.08485001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56046444 eV energy without entropy = -416.56084658 energy(sigma->0) = -416.56059182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17367 total energy-change (2. order) :-0.1697830E-01 (-0.1871005E-02) number of electron 674.0000010 magnetization 0.8126384 augmentation part 200.2309232 magnetization 0.7715799 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.328360 electrons x Angstroem Tr[quadrupol] -14402.320225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003154 eV added-field ion interaction -20.391135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24182E+00 rms(broyden)= 0.24182E+00 rms(prec ) = 0.24732E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6837 2.8538 1.7980 1.7980 1.7947 0.9709 0.9709 1.4480 0.5021 1.2878 1.2878 1.2218 1.1531 0.7227 0.7227 0.9834 0.8679 0.8679 0.7070 0.3916 0.3916 0.6571 0.5926 0.5926 0.0358 0.1266 0.3702 0.3702 0.3795 0.3795 0.1699 0.1880 0.1880 0.1807 0.2055 0.3509 0.3278 0.3278 0.2339 0.3027 0.2558 0.2558 0.2896 0.2896 0.2722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.25798176 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402469.91877362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25815200 PAW double counting = 61689.75037450 -60068.58049017 entropy T*S EENTRO = 0.00062215 eigenvalues EBANDS = -2412.06758730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57744274 eV energy without entropy = -416.57806489 energy(sigma->0) = -416.57765012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16895 total energy-change (2. order) :-0.4051573E-02 (-0.1075434E-02) number of electron 674.0000010 magnetization 0.8971982 augmentation part 200.2088639 magnetization 0.8672206 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.427839 electrons x Angstroem Tr[quadrupol] -14403.626173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005355 eV added-field ion interaction -18.909720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24296E+00 rms(broyden)= 0.24296E+00 rms(prec ) = 0.24719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6831 1.1640 1.1640 1.8981 1.8981 1.6006 1.6006 1.5508 0.7192 0.7192 1.1861 1.1861 1.0938 0.9457 0.9457 0.1175 0.8925 0.4896 0.4896 0.6914 0.6914 0.6879 0.5567 0.4308 0.4308 0.1363 0.3674 0.3674 0.1704 0.1816 0.1942 0.2027 0.2128 0.3472 0.2475 0.2475 0.2653 0.3226 0.3061 0.3061 0.2969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.73719547 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402495.44184837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22098225 PAW double counting = 61683.70624649 -60062.53012724 entropy T*S EENTRO = 0.00069605 eigenvalues EBANDS = -2387.99691690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58149431 eV energy without entropy = -416.58219036 energy(sigma->0) = -416.58172633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16488 total energy-change (2. order) :-0.6870199E-02 (-0.4739348E-03) number of electron 674.0000010 magnetization 0.9400190 augmentation part 200.1864508 magnetization 0.8957299 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.488072 electrons x Angstroem Tr[quadrupol] -14404.560788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006969 eV added-field ion interaction -17.203295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21347E+00 rms(broyden)= 0.21347E+00 rms(prec ) = 0.22001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6838 1.9628 1.9628 1.0840 1.0840 1.6009 1.6009 1.5467 0.8518 0.8518 1.1573 1.1573 1.1133 0.9775 0.9775 0.8975 0.0882 0.5212 0.5212 0.6902 0.6902 0.6848 0.5673 0.4313 0.4313 0.1496 0.3987 0.3648 0.3648 0.3645 0.1677 0.1827 0.2000 0.2000 0.2122 0.3246 0.2983 0.2983 0.2973 0.2511 0.2511 0.2595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.44200715 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402512.44421499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20089056 PAW double counting = 61682.80935087 -60061.62270947 entropy T*S EENTRO = 0.00118789 eigenvalues EBANDS = -2372.69715446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58836451 eV energy without entropy = -416.58955240 energy(sigma->0) = -416.58876047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12015 total energy-change (2. order) : 0.1050552E-01 (-0.4762833E-04) number of electron 674.0000010 magnetization 1.1061166 augmentation part 200.1869797 magnetization 1.0525762 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.484071 electrons x Angstroem Tr[quadrupol] -14404.263366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006855 eV added-field ion interaction -21.395104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19953E+00 rms(broyden)= 0.19953E+00 rms(prec ) = 0.20614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7141 2.2242 2.0110 1.2188 1.2188 1.6109 1.6109 1.2349 1.2349 1.5439 1.2068 1.2068 1.1419 0.9901 0.9901 0.8852 0.5475 0.5475 0.6994 0.6994 0.6127 0.6127 0.0102 0.5230 0.4281 0.4281 0.3661 0.3661 0.3220 0.3220 0.3461 0.1668 0.1668 0.3233 0.1832 0.2024 0.2024 0.2971 0.2971 0.2262 0.2527 0.2527 0.2601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.25031183 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402510.38933891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21304171 PAW double counting = 61683.61865618 -60062.42747716 entropy T*S EENTRO = 0.00089994 eigenvalues EBANDS = -2370.56623051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57785899 eV energy without entropy = -416.57875893 energy(sigma->0) = -416.57815897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16920 total energy-change (2. order) :-0.4249124E-01 (-0.2161855E-02) number of electron 674.0000010 magnetization 1.0302764 augmentation part 200.1825956 magnetization 0.9361579 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.469118 electrons x Angstroem Tr[quadrupol] -14403.752913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006438 eV added-field ion interaction -23.533518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15330E+00 rms(broyden)= 0.15329E+00 rms(prec ) = 0.16189E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7380 2.8973 2.0178 2.0178 1.2731 1.2731 1.5953 1.5953 1.0982 1.0982 1.2225 1.2225 1.1255 1.0585 1.0585 0.8980 0.5252 0.5252 0.7706 0.6729 0.6729 0.6963 0.0387 0.4773 0.4773 0.4516 0.4516 0.3690 0.3458 0.3458 0.3351 0.3351 0.1653 0.1694 0.1839 0.2002 0.2002 0.3145 0.2970 0.2278 0.2679 0.2532 0.2532 0.2598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.11231515 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402502.24716044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15560762 PAW double counting = 61684.01932275 -60062.80222045 entropy T*S EENTRO = 0.00081945 eigenvalues EBANDS = -2376.58131225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62035023 eV energy without entropy = -416.62116968 energy(sigma->0) = -416.62062338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17475 total energy-change (2. order) :-0.1058586E+00 (-0.1616896E-02) number of electron 674.0000010 magnetization 0.8859426 augmentation part 200.1853171 magnetization 0.7708297 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.401290 electrons x Angstroem Tr[quadrupol] -14402.616610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004711 eV added-field ion interaction -16.539026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89449E-01 rms(broyden)= 0.89443E-01 rms(prec ) = 0.96115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7502 3.3560 2.0865 2.0865 1.3096 1.3096 1.6190 1.6190 1.0650 1.0650 1.2225 1.2225 1.1237 1.1237 1.0972 0.8746 0.8746 0.7212 0.5217 0.5217 0.6630 0.6017 0.6017 0.0478 0.5370 0.4319 0.4319 0.3757 0.3757 0.3684 0.3240 0.3240 0.3376 0.1655 0.1697 0.1797 0.2005 0.2005 0.3143 0.2936 0.2598 0.2544 0.2544 0.2491 0.2288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.10853436 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402474.09445822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02468396 PAW double counting = 61699.91468436 -60078.65785482 entropy T*S EENTRO = 0.00051171 eigenvalues EBANDS = -2411.74458815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72620886 eV energy without entropy = -416.72672057 energy(sigma->0) = -416.72637943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16796 total energy-change (2. order) :-0.1037283E+00 (-0.8348297E-03) number of electron 674.0000010 magnetization 0.7159698 augmentation part 200.1857262 magnetization 0.6209139 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.383993 electrons x Angstroem Tr[quadrupol] -14402.208293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004314 eV added-field ion interaction -12.389073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69244E-01 rms(broyden)= 0.69233E-01 rms(prec ) = 0.71683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7323 3.5422 1.9481 1.9481 1.5092 1.5092 0.9989 0.9989 1.2638 1.1704 1.1704 1.1495 0.9780 0.9208 0.7713 0.6934 0.6934 0.6548 0.6548 0.0597 0.5412 0.5412 0.5168 0.4374 0.4374 0.3677 0.3677 0.3472 0.1651 0.1685 0.1816 0.2079 0.2109 0.2109 0.3201 0.2993 0.2993 0.2547 0.2547 0.2611 0.2669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.25888441 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402464.12954625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90248969 PAW double counting = 61707.99339340 -60086.73163090 entropy T*S EENTRO = 0.00044791 eigenvalues EBANDS = -2425.84625332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82993711 eV energy without entropy = -416.83038502 energy(sigma->0) = -416.83008641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16365 total energy-change (2. order) :-0.9174782E-01 (-0.5882512E-03) number of electron 674.0000010 magnetization 0.5278509 augmentation part 200.1803089 magnetization 0.4512989 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.392894 electrons x Angstroem Tr[quadrupol] -14402.019752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004516 eV added-field ion interaction -11.504017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36776E-01 rms(broyden)= 0.36766E-01 rms(prec ) = 0.39298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7402 3.5745 2.2835 1.8934 1.5040 1.5040 1.0126 1.0126 1.2142 1.1537 1.1537 1.1336 1.1336 0.8941 0.8941 0.6897 0.6897 0.7239 0.6573 0.5747 0.5747 0.0732 0.5171 0.4624 0.4624 0.4004 0.3688 0.3688 0.3446 0.1647 0.1712 0.1804 0.2072 0.2072 0.2072 0.3182 0.3040 0.2820 0.2548 0.2548 0.2610 0.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.14373832 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402460.09866527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79900366 PAW double counting = 61718.22757655 -60096.96027022 entropy T*S EENTRO = 0.00055248 eigenvalues EBANDS = -2430.75589840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92168493 eV energy without entropy = -416.92223741 energy(sigma->0) = -416.92186909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16019 total energy-change (2. order) :-0.5641979E-01 (-0.3558202E-03) number of electron 674.0000010 magnetization 0.2957103 augmentation part 200.1786335 magnetization 0.2431842 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.394059 electrons x Angstroem Tr[quadrupol] -14401.666830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004543 eV added-field ion interaction -10.362403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23785E-01 rms(broyden)= 0.23780E-01 rms(prec ) = 0.24723E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7588 3.5277 2.8702 1.8962 1.4692 1.4692 1.3667 1.3667 1.0175 1.0175 1.2143 1.1384 1.1384 0.9278 0.9278 0.7911 0.6875 0.6875 0.6417 0.6314 0.5712 0.5712 0.0750 0.4663 0.4663 0.4634 0.3702 0.3702 0.3441 0.1647 0.1712 0.1808 0.2066 0.2066 0.2067 0.3246 0.3158 0.3028 0.2524 0.2524 0.2763 0.2603 0.2651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.28532490 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402452.64416603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73028194 PAW double counting = 61723.80603928 -60102.53367942 entropy T*S EENTRO = 0.00050542 eigenvalues EBANDS = -2439.34468876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97810472 eV energy without entropy = -416.97861014 energy(sigma->0) = -416.97827319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15508 total energy-change (2. order) :-0.4041470E-01 (-0.3108733E-03) number of electron 674.0000010 magnetization 0.2113974 augmentation part 200.1760475 magnetization 0.1922777 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.409597 electrons x Angstroem Tr[quadrupol] -14401.562205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004908 eV added-field ion interaction -10.770999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26405E-01 rms(broyden)= 0.26403E-01 rms(prec ) = 0.27979E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7688 3.4086 3.4086 1.8998 1.5261 1.5261 1.4496 1.4496 0.9846 0.9846 1.2378 1.1367 1.1367 0.9320 0.8805 0.8805 0.6873 0.6873 0.6337 0.6337 0.6136 0.5965 0.5040 0.5040 0.0754 0.4136 0.4136 0.3696 0.3696 0.1646 0.1702 0.1802 0.2044 0.2044 0.2077 0.3417 0.3210 0.3147 0.2971 0.2532 0.2532 0.2763 0.2603 0.2648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.87636374 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402451.44956991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68915906 PAW double counting = 61727.63169350 -60106.36061555 entropy T*S EENTRO = 0.00047669 eigenvalues EBANDS = -2440.12830489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01851942 eV energy without entropy = -417.01899610 energy(sigma->0) = -417.01867831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13905 total energy-change (2. order) :-0.2785341E-01 (-0.1174504E-03) number of electron 674.0000010 magnetization 0.1363903 augmentation part 200.1754713 magnetization 0.1259392 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.412139 electrons x Angstroem Tr[quadrupol] -14401.445914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004969 eV added-field ion interaction -10.837843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28012E-01 rms(broyden)= 0.28011E-01 rms(prec ) = 0.29704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7792 3.6909 3.5869 1.8321 1.5176 1.5176 1.4815 1.4815 0.9942 0.9942 1.2421 1.2022 1.2022 1.0151 0.8702 0.8702 0.6936 0.6936 0.7475 0.6474 0.6474 0.5492 0.5492 0.5651 0.0753 0.4317 0.4317 0.3686 0.3686 0.1645 0.1696 0.1798 0.2069 0.2058 0.2058 0.3425 0.3342 0.3110 0.3184 0.2536 0.2536 0.2762 0.2720 0.2605 0.2644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.80945865 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402449.77828794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66410654 PAW double counting = 61727.33146174 -60106.06134723 entropy T*S EENTRO = 0.00056925 eigenvalues EBANDS = -2441.73461178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04637282 eV energy without entropy = -417.04694207 energy(sigma->0) = -417.04656257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13256 total energy-change (2. order) :-0.2168290E-01 (-0.1010712E-03) number of electron 674.0000010 magnetization 0.0550246 augmentation part 200.1781674 magnetization 0.0491482 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.411816 electrons x Angstroem Tr[quadrupol] -14401.367142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004961 eV added-field ion interaction -10.829353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25704E-01 rms(broyden)= 0.25701E-01 rms(prec ) = 0.26779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7649 4.3607 2.6276 1.4786 1.2222 1.2222 1.3698 1.3698 1.2628 1.0198 1.0198 0.9876 0.9876 0.9723 0.9142 0.7908 0.7908 0.6914 0.6111 0.6111 0.5962 0.1150 0.4954 0.4198 0.4025 0.4025 0.3793 0.1650 0.1740 0.1812 0.2020 0.2175 0.2197 0.3218 0.3218 0.3203 0.3053 0.2726 0.2591 0.2591 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.81795644 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402448.18005788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64547801 PAW double counting = 61726.56830449 -60105.30256172 entropy T*S EENTRO = 0.00050819 eigenvalues EBANDS = -2443.33996120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06805572 eV energy without entropy = -417.06856392 energy(sigma->0) = -417.06822512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12881 total energy-change (2. order) :-0.2240714E-01 (-0.1038610E-03) number of electron 674.0000010 magnetization -0.0096250 augmentation part 200.1809895 magnetization -0.0048763 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.409642 electrons x Angstroem Tr[quadrupol] -14401.319442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004909 eV added-field ion interaction -10.772196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16745E-01 rms(broyden)= 0.16744E-01 rms(prec ) = 0.17431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7897 5.2152 3.1000 1.2400 1.2400 1.4191 1.4191 1.3790 1.2841 0.9801 0.9801 1.0255 0.9592 0.9592 0.9290 0.7697 0.7697 0.7331 0.6363 0.6363 0.5855 0.5042 0.4648 0.1154 0.3935 0.3935 0.3772 0.3772 0.1649 0.1787 0.1787 0.1998 0.2188 0.2188 0.3435 0.3289 0.3165 0.3034 0.2722 0.2582 0.2582 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.87516603 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402447.53904509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63110125 PAW double counting = 61725.51540297 -60104.25344338 entropy T*S EENTRO = 0.00051159 eigenvalues EBANDS = -2444.04243417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09046286 eV energy without entropy = -417.09097446 energy(sigma->0) = -417.09063339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13095 total energy-change (2. order) :-0.3304997E-01 (-0.8014919E-04) number of electron 674.0000010 magnetization -0.0662753 augmentation part 200.1795060 magnetization -0.0544787 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.412891 electrons x Angstroem Tr[quadrupol] -14401.233640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004987 eV added-field ion interaction -10.857631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14392E-01 rms(broyden)= 0.14390E-01 rms(prec ) = 0.15037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8234 6.4186 3.2261 1.4644 1.4644 1.2348 1.2348 1.3927 1.3080 0.9893 0.9893 1.0720 1.0202 1.0202 0.8331 0.8331 0.8241 0.8241 0.6828 0.6034 0.6034 0.6117 0.4876 0.1156 0.3966 0.3966 0.3910 0.3826 0.1651 0.1752 0.1805 0.1979 0.2162 0.2162 0.3347 0.3319 0.3167 0.3030 0.2818 0.2496 0.2718 0.2600 0.2600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.78965238 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402446.61760141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60006357 PAW double counting = 61726.03126588 -60104.76806581 entropy T*S EENTRO = 0.00050862 eigenvalues EBANDS = -2444.88161400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12351283 eV energy without entropy = -417.12402145 energy(sigma->0) = -417.12368237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12947 total energy-change (2. order) :-0.4497729E-01 (-0.1080073E-03) number of electron 674.0000010 magnetization -0.0745736 augmentation part 200.1793125 magnetization -0.0568011 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.414057 electrons x Angstroem Tr[quadrupol] -14400.415376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005016 eV added-field ion interaction -24.477537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11689E-01 rms(broyden)= 0.11683E-01 rms(prec ) = 0.12129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8434 7.0954 3.3236 1.5261 1.5261 1.2322 1.2322 1.4069 1.0160 1.0160 1.2894 1.2894 0.9943 0.9943 0.9201 0.9201 0.7793 0.7793 0.7132 0.6094 0.6094 0.6196 0.5259 0.1163 0.4317 0.4037 0.4037 0.3797 0.3797 0.1651 0.1754 0.1912 0.1801 0.2155 0.2155 0.3407 0.3291 0.3163 0.2974 0.2493 0.2604 0.2604 0.2722 0.2664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.16971784 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402444.81609564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55868676 PAW double counting = 61726.13645447 -60104.87282769 entropy T*S EENTRO = 0.00049524 eigenvalues EBANDS = -2433.06719904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16849012 eV energy without entropy = -417.16898536 energy(sigma->0) = -417.16865520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11763 total energy-change (2. order) :-0.3899729E-01 (-0.4439006E-04) number of electron 674.0000010 magnetization -0.0666636 augmentation part 200.1800199 magnetization -0.0499791 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.414282 electrons x Angstroem Tr[quadrupol] -14400.013748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005021 eV added-field ion interaction -30.671129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89190E-02 rms(broyden)= 0.89165E-02 rms(prec ) = 0.93084E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8725 7.6670 3.4665 2.1020 1.5141 1.4310 1.4310 1.2642 1.2642 1.3120 0.9805 0.9805 1.1250 0.9035 0.9035 0.9380 0.8467 0.8467 0.7127 0.7014 0.6225 0.5617 0.5617 0.4777 0.1173 0.4056 0.4056 0.1651 0.1731 0.1802 0.1910 0.2152 0.2152 0.3862 0.3862 0.3476 0.3476 0.3163 0.3262 0.2993 0.2722 0.2476 0.2595 0.2595 0.2593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.97612049 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402443.26163876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52331898 PAW double counting = 61724.98013842 -60103.71590100 entropy T*S EENTRO = 0.00048999 eigenvalues EBANDS = -2428.43229348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20748742 eV energy without entropy = -417.20797741 energy(sigma->0) = -417.20765075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11101 total energy-change (2. order) :-0.2563289E-01 (-0.3076208E-04) number of electron 674.0000010 magnetization -0.0472693 augmentation part 200.1805443 magnetization -0.0348354 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.413399 electrons x Angstroem Tr[quadrupol] -14399.906544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005000 eV added-field ion interaction -31.839130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67955E-02 rms(broyden)= 0.67949E-02 rms(prec ) = 0.75816E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8949 7.3149 3.6630 2.5545 1.1404 1.1404 1.4944 1.2703 1.2703 1.2755 1.1437 1.1437 0.9356 0.9356 0.8489 0.8489 0.7720 0.7720 0.5973 0.5973 0.0949 0.4812 0.4812 0.4090 0.4090 0.3802 0.3666 0.1648 0.1806 0.1806 0.1947 0.3271 0.3097 0.3069 0.2961 0.2275 0.2275 0.2716 0.2598 0.2598 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.80814159 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402442.55126063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49881397 PAW double counting = 61723.76150788 -60102.49738550 entropy T*S EENTRO = 0.00052808 eigenvalues EBANDS = -2427.97574364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23312031 eV energy without entropy = -417.23364839 energy(sigma->0) = -417.23329634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10330 total energy-change (2. order) :-0.9318572E-02 (-0.1800966E-04) number of electron 674.0000010 magnetization -0.0344184 augmentation part 200.1804085 magnetization -0.0263618 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.411875 electrons x Angstroem Tr[quadrupol] -14400.055624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004963 eV added-field ion interaction -28.035133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56861E-02 rms(broyden)= 0.56852E-02 rms(prec ) = 0.72558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9211 7.8608 4.2091 2.6461 1.1362 1.1362 1.4837 1.3464 1.3464 1.2574 1.2574 1.2659 0.9580 0.9580 0.9060 0.7466 0.7466 0.7793 0.6960 0.5892 0.0887 0.5033 0.4908 0.4087 0.4087 0.3868 0.3734 0.3662 0.1652 0.1802 0.1802 0.1937 0.2266 0.2266 0.3185 0.3069 0.3018 0.2461 0.2602 0.2602 0.2716 0.2766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.61217462 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402442.08466199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48744588 PAW double counting = 61722.10713481 -60100.84078073 entropy T*S EENTRO = 0.00050056 eigenvalues EBANDS = -2432.24652998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24243889 eV energy without entropy = -417.24293945 energy(sigma->0) = -417.24260574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 107) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8532 total energy-change (2. order) :-0.2189226E-02 (-0.6335856E-05) number of electron 674.0000010 magnetization -0.0167500 augmentation part 200.1812467 magnetization -0.0125626 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.408848 electrons x Angstroem Tr[quadrupol] -14400.109156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004890 eV added-field ion interaction -25.389432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24998E-02 rms(broyden)= 0.24993E-02 rms(prec ) = 0.28579E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9543 7.9006 5.6243 2.6709 1.1653 1.1653 1.5642 1.5642 1.2723 1.2723 1.2741 1.0933 0.9881 0.9881 0.9784 0.7477 0.7477 0.7775 0.6891 0.6106 0.5951 0.5075 0.4956 0.0984 0.3958 0.3958 0.3845 0.3756 0.1652 0.1796 0.1796 0.1938 0.3465 0.2237 0.2255 0.3179 0.3090 0.2978 0.2461 0.2589 0.2589 0.2716 0.2656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.25794902 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402440.76772611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48393979 PAW double counting = 61721.50549261 -60100.23893650 entropy T*S EENTRO = 0.00051949 eigenvalues EBANDS = -2436.20814437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24462811 eV energy without entropy = -417.24514761 energy(sigma->0) = -417.24480128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 108) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7343 total energy-change (2. order) :-0.1143722E-02 (-0.2164362E-05) number of electron 674.0000010 magnetization -0.0100072 augmentation part 200.1813779 magnetization -0.0089900 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.408221 electrons x Angstroem Tr[quadrupol] -14400.210693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004875 eV added-field ion interaction -22.914526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19060E-02 rms(broyden)= 0.19055E-02 rms(prec ) = 0.21655E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9558 7.9529 5.7542 2.6910 1.2025 1.2025 1.6021 1.6021 1.2980 1.2980 1.2830 1.0678 1.0678 0.9844 0.9844 0.7610 0.7610 0.8102 0.7461 0.6844 0.5783 0.0862 0.4995 0.4995 0.4099 0.4099 0.4137 0.3752 0.1652 0.1792 0.1792 0.1931 0.3624 0.2133 0.3291 0.3180 0.3115 0.2310 0.2923 0.2458 0.2711 0.2591 0.2591 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.73286975 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402440.47055283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48252991 PAW double counting = 61721.27992366 -60100.01306213 entropy T*S EENTRO = 0.00050133 eigenvalues EBANDS = -2438.98025947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24577183 eV energy without entropy = -417.24627316 energy(sigma->0) = -417.24593894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 109) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6742 total energy-change (2. order) :-0.5266376E-03 (-0.1086073E-05) number of electron 674.0000010 magnetization -0.0059818 augmentation part 200.1812673 magnetization -0.0058829 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.409227 electrons x Angstroem Tr[quadrupol] -14400.280723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004899 eV added-field ion interaction -21.750025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18162E-02 rms(broyden)= 0.18158E-02 rms(prec ) = 0.23091E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9671 7.9933 5.9041 2.6883 1.6924 1.6924 1.6643 1.2276 1.2276 1.2039 1.2039 1.1957 1.1957 0.9831 0.9831 0.8903 0.7565 0.7565 0.7865 0.6869 0.5809 0.5809 0.0825 0.5235 0.4524 0.3984 0.3984 0.3990 0.3585 0.3585 0.1653 0.1800 0.1800 0.1924 0.2027 0.3196 0.3159 0.3159 0.2309 0.2912 0.2713 0.2628 0.2628 0.2460 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.89734641 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402440.76942314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48270352 PAW double counting = 61721.46316314 -60100.19653754 entropy T*S EENTRO = 0.00050515 eigenvalues EBANDS = -2439.84633394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24629847 eV energy without entropy = -417.24680362 energy(sigma->0) = -417.24646685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 110) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6402 total energy-change (2. order) :-0.7421297E-03 (-0.1109451E-05) number of electron 674.0000010 magnetization -0.0075859 augmentation part 200.1814050 magnetization -0.0080593 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.410229 electrons x Angstroem Tr[quadrupol] -14400.358484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004923 eV added-field ion interaction -20.579317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10726E-02 rms(broyden)= 0.10717E-02 rms(prec ) = 0.12616E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9769 8.0771 5.7768 1.8621 1.8621 1.7562 1.1805 1.1805 1.4861 1.4861 1.2550 0.9616 0.9181 0.9181 0.7500 0.7500 0.7634 0.6858 0.6487 0.5490 0.5490 0.0967 0.4554 0.4554 0.4134 0.1658 0.1844 0.1922 0.1993 0.3509 0.3509 0.3510 0.3134 0.3088 0.2920 0.2323 0.2646 0.2498 0.2498 0.2534 0.2814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.06803055 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402441.16474890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48296105 PAW double counting = 61721.61672350 -60100.35080390 entropy T*S EENTRO = 0.00050669 eigenvalues EBANDS = -2440.62198754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24704060 eV energy without entropy = -417.24754730 energy(sigma->0) = -417.24720950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 111) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6134 total energy-change (2. order) :-0.2791646E-03 (-0.5729432E-06) number of electron 674.0000010 magnetization -0.0045322 augmentation part 200.1814487 magnetization -0.0046374 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.411052 electrons x Angstroem Tr[quadrupol] -14400.433875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004943 eV added-field ion interaction -19.394188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10826E-02 rms(broyden)= 0.10820E-02 rms(prec ) = 0.12410E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9842 8.3520 5.8389 2.1542 1.7960 1.7609 1.7609 1.1952 1.1952 1.3829 1.1802 1.0672 0.9477 0.9477 0.7767 0.7767 0.7407 0.6605 0.6605 0.5745 0.5745 0.0895 0.4527 0.4527 0.4332 0.1656 0.1851 0.1920 0.1982 0.3739 0.3669 0.3348 0.3348 0.3034 0.3034 0.2911 0.2325 0.2639 0.2505 0.2505 0.2517 0.2806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.25313967 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402441.46995282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48270063 PAW double counting = 61721.79146398 -60100.52631198 entropy T*S EENTRO = 0.00051218 eigenvalues EBANDS = -2441.50114937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24731977 eV energy without entropy = -417.24783194 energy(sigma->0) = -417.24749049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 112) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6038 total energy-change (2. order) :-0.2904031E-03 (-0.6430935E-06) number of electron 674.0000010 magnetization -0.0027198 augmentation part 200.1812156 magnetization -0.0030016 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.412290 electrons x Angstroem Tr[quadrupol] -14400.445155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004973 eV added-field ion interaction -19.452606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64544E-03 rms(broyden)= 0.64454E-03 rms(prec ) = 0.72028E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9896 8.4883 6.0115 2.5359 1.8079 1.7828 1.7828 1.1975 1.1975 1.2692 1.1465 1.1465 0.9909 0.9909 0.8122 0.8122 0.7240 0.6658 0.6271 0.6271 0.5442 0.5442 0.0893 0.4454 0.4454 0.3928 0.1656 0.1865 0.1921 0.1921 0.3720 0.3394 0.3394 0.2203 0.3226 0.3051 0.2935 0.2882 0.2641 0.2467 0.2524 0.2524 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.19469251 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402441.80981892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48238814 PAW double counting = 61721.87436217 -60100.60921058 entropy T*S EENTRO = 0.00051444 eigenvalues EBANDS = -2441.10281588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24761017 eV energy without entropy = -417.24812461 energy(sigma->0) = -417.24778165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 113) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4931 total energy-change (2. order) :-0.1776230E-03 (-0.3275219E-06) number of electron 674.0000010 magnetization -0.0014717 augmentation part 200.1811265 magnetization -0.0019271 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.412677 electrons x Angstroem Tr[quadrupol] -14400.511649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004982 eV added-field ion interaction -18.239624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46230E-03 rms(broyden)= 0.46112E-03 rms(prec ) = 0.51462E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9921 8.6269 6.1281 2.6813 1.8030 1.7913 1.7913 1.1877 1.1877 1.2782 1.2782 1.2827 0.9657 0.9657 0.8247 0.8247 0.6933 0.6933 0.6656 0.6475 0.5674 0.5674 0.0902 0.4863 0.4221 0.4221 0.1657 0.1829 0.1829 0.1927 0.2042 0.3709 0.3424 0.3424 0.3399 0.3221 0.3054 0.2873 0.2873 0.2410 0.2648 0.2485 0.2520 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.40766501 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402441.94394958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48214502 PAW double counting = 61721.91728450 -60100.65205707 entropy T*S EENTRO = 0.00051073 eigenvalues EBANDS = -2442.18166435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24778779 eV energy without entropy = -417.24829852 energy(sigma->0) = -417.24795804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 114) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4167 total energy-change (2. order) :-0.1259840E-03 (-0.1661436E-06) number of electron 674.0000010 magnetization -0.0010240 augmentation part 200.1811558 magnetization -0.0016401 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.412625 electrons x Angstroem Tr[quadrupol] -14400.509885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004981 eV added-field ion interaction -18.237318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30938E-03 rms(broyden)= 0.30762E-03 rms(prec ) = 0.33214E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0031 8.8384 6.1619 2.8828 2.0017 1.1606 1.1606 1.6606 1.6606 1.5191 1.5191 1.3336 0.9108 0.9108 0.9312 0.8584 0.7299 0.7299 0.6792 0.6486 0.6000 0.6000 0.0903 0.4921 0.4635 0.4635 0.3902 0.3667 0.3404 0.3404 0.1654 0.1762 0.1807 0.1927 0.2027 0.3275 0.3205 0.3040 0.2886 0.2776 0.2378 0.2648 0.2484 0.2524 0.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.40997147 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402441.92824141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48187888 PAW double counting = 61721.95667889 -60100.69129388 entropy T*S EENTRO = 0.00051402 eigenvalues EBANDS = -2442.19969970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24791378 eV energy without entropy = -417.24842780 energy(sigma->0) = -417.24808512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 115) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4513 total energy-change (2. order) :-0.1677320E-03 (-0.1681052E-06) number of electron 674.0000010 magnetization -0.0013279 augmentation part 200.1812847 magnetization -0.0019322 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.412271 electrons x Angstroem Tr[quadrupol] -14400.506118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004972 eV added-field ion interaction -18.221673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32409E-03 rms(broyden)= 0.32246E-03 rms(prec ) = 0.33697E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0348 9.0903 5.8127 2.9245 2.0449 1.6826 1.6113 1.6113 1.0914 1.0914 1.0682 1.0682 1.0403 0.8580 0.7923 0.7923 0.7856 0.7856 0.6519 0.5708 0.4895 0.0963 0.4176 0.3544 0.3544 0.3905 0.3577 0.1712 0.1749 0.2036 0.2036 0.3372 0.2242 0.2487 0.2487 0.2432 0.2737 0.3205 0.3059 0.3059 0.2972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.42562591 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402441.86080111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48166498 PAW double counting = 61722.00814164 -60100.74268402 entropy T*S EENTRO = 0.00051269 eigenvalues EBANDS = -2442.28281954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24808151 eV energy without entropy = -417.24859420 energy(sigma->0) = -417.24825241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 116) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3492 total energy-change (2. order) :-0.6753197E-04 (-0.5948268E-07) number of electron 674.0000010 magnetization -0.0015381 augmentation part 200.1813234 magnetization -0.0019876 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.412208 electrons x Angstroem Tr[quadrupol] -14400.505500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004971 eV added-field ion interaction -18.218858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29353E-03 rms(broyden)= 0.29175E-03 rms(prec ) = 0.30982E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0323 9.2475 5.8606 3.1261 2.0936 1.6811 1.6166 1.6166 1.1362 1.1362 1.0764 1.0764 1.0373 0.9293 0.7774 0.7774 0.7589 0.7589 0.6685 0.5706 0.4841 0.0962 0.4348 0.3629 0.3629 0.3853 0.3624 0.3624 0.1728 0.1728 0.2040 0.2040 0.2242 0.2358 0.2467 0.2467 0.2713 0.3296 0.3221 0.3078 0.2923 0.2971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.42844155 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402441.86209011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48151541 PAW double counting = 61722.04285069 -60100.77731106 entropy T*S EENTRO = 0.00051432 eigenvalues EBANDS = -2442.28434778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24814904 eV energy without entropy = -417.24866336 energy(sigma->0) = -417.24832048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 117) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2777 total energy-change (2. order) :-0.4493691E-04 (-0.1787053E-07) number of electron 674.0000010 magnetization -0.0013493 augmentation part 200.1813085 magnetization -0.0016809 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.412245 electrons x Angstroem Tr[quadrupol] -14400.569246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004972 eV added-field ion interaction -16.990544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25602E-03 rms(broyden)= 0.25398E-03 rms(prec ) = 0.29509E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0389 9.3355 5.8774 3.4366 2.1876 1.6726 1.6276 1.6276 1.1058 1.1058 1.0873 1.0873 1.0797 1.0797 0.8394 0.8394 0.8119 0.6985 0.6985 0.5906 0.5906 0.4938 0.0985 0.3991 0.3991 0.3564 0.3564 0.1720 0.1720 0.1882 0.2048 0.2048 0.3596 0.2325 0.2456 0.2456 0.2627 0.3337 0.3231 0.3093 0.3093 0.2908 0.2971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.65675557 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402441.90283838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48145502 PAW double counting = 61722.05918512 -60100.79360980 entropy T*S EENTRO = 0.00051310 eigenvalues EBANDS = -2443.47193254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24819398 eV energy without entropy = -417.24870708 energy(sigma->0) = -417.24836501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 118) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2994 total energy-change (2. order) :-0.7574556E-04 (-0.2778240E-07) number of electron 674.0000010 magnetization -0.0010579 augmentation part 200.1812571 magnetization -0.0012807 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.412508 electrons x Angstroem Tr[quadrupol] -14400.572600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004978 eV added-field ion interaction -17.001353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15803E-03 rms(broyden)= 0.15469E-03 rms(prec ) = 0.18361E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0611 9.6341 5.8719 4.0192 2.1611 1.6423 1.6423 1.6972 1.6375 1.0268 1.0268 1.1502 1.1502 1.0660 0.8960 0.8139 0.8139 0.7372 0.7372 0.6738 0.5870 0.4938 0.4652 0.0979 0.3574 0.3574 0.1696 0.1738 0.1738 0.2041 0.2041 0.3748 0.3748 0.3607 0.2316 0.2467 0.2467 0.2614 0.3338 0.3251 0.2827 0.2952 0.3097 0.3035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.64593972 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402441.99230810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48135772 PAW double counting = 61722.05702612 -60100.79136673 entropy T*S EENTRO = 0.00051495 eigenvalues EBANDS = -2443.37171133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24826972 eV energy without entropy = -417.24878467 energy(sigma->0) = -417.24844137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 119) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3730 total energy-change (2. order) :-0.7353880E-04 (-0.6531476E-07) number of electron 674.0000010 magnetization -0.0005924 augmentation part 200.1811838 magnetization -0.0006897 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.412689 electrons x Angstroem Tr[quadrupol] -14401.013026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004982 eV added-field ion interaction -8.389698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14655E-03 rms(broyden)= 0.14292E-03 rms(prec ) = 0.15488E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0908 9.7902 5.8654 5.1113 2.4403 1.7449 1.7449 1.8095 1.6631 1.0997 1.0997 1.0714 1.0714 1.0689 0.9586 0.8540 0.7556 0.7556 0.6987 0.6987 0.6402 0.5717 0.4776 0.0980 0.3852 0.3852 0.3680 0.3680 0.1692 0.1735 0.1735 0.1950 0.2042 0.3613 0.2288 0.2424 0.2459 0.3148 0.3148 0.2612 0.2726 0.2877 0.3009 0.3295 0.3249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.25758997 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402442.08475590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48129299 PAW double counting = 61722.05221758 -60100.78645516 entropy T*S EENTRO = 0.00051415 eigenvalues EBANDS = -2451.89102484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24834326 eV energy without entropy = -417.24885742 energy(sigma->0) = -417.24851465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 120) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3054 total energy-change (2. order) :-0.4715507E-04 (-0.2763446E-07) number of electron 674.0000010 magnetization -0.0005933 augmentation part 200.1811676 magnetization -0.0006668 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.412864 electrons x Angstroem Tr[quadrupol] -14401.013950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004987 eV added-field ion interaction -8.393264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19716E-03 rms(broyden)= 0.19449E-03 rms(prec ) = 0.24996E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1106 9.4033 5.3519 5.0372 2.2474 1.8607 1.8607 1.6331 1.4155 1.4155 0.9930 0.9930 0.9004 0.9004 0.8459 0.8275 0.0582 0.6895 0.6603 0.6070 0.5549 0.5549 0.4747 0.4747 0.4052 0.1683 0.1734 0.1787 0.2064 0.2092 0.3720 0.3570 0.2455 0.2543 0.2655 0.2686 0.3267 0.3267 0.3128 0.2946 0.2991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.25402038 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402442.10865214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48129917 PAW double counting = 61722.04178579 -60100.77598853 entropy T*S EENTRO = 0.00051362 eigenvalues EBANDS = -2451.86364663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24839042 eV energy without entropy = -417.24890404 energy(sigma->0) = -417.24856162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 121) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2446 total energy-change (2. order) :-0.1510633E-04 (-0.7201314E-08) number of electron 674.0000010 magnetization -0.0005505 augmentation part 200.1812153 magnetization -0.0006203 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.412716 electrons x Angstroem Tr[quadrupol] -14401.012272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004983 eV added-field ion interaction -8.390259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80216E-04 rms(broyden)= 0.73419E-04 rms(prec ) = 0.89375E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1279 9.5533 6.3939 5.1180 2.2442 1.7353 1.7353 1.7084 1.7084 1.3706 0.9934 0.9934 0.9401 0.9401 0.8456 0.7627 0.7049 0.7049 0.6461 0.0577 0.5892 0.5520 0.4493 0.4493 0.4241 0.4038 0.1682 0.1728 0.1779 0.2067 0.2054 0.3577 0.3577 0.2454 0.2577 0.2618 0.2618 0.3254 0.3254 0.2947 0.3015 0.3015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.25702917 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402442.07228131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48136133 PAW double counting = 61722.03872296 -60100.77297687 entropy T*S EENTRO = 0.00051356 eigenvalues EBANDS = -2451.90305230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24840552 eV energy without entropy = -417.24891908 energy(sigma->0) = -417.24857671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 122) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2549 total energy-change (2. order) :-0.1762926E-04 (-0.8316477E-08) number of electron 674.0000010 magnetization -0.0004850 augmentation part 200.1812150 magnetization -0.0005075 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.412800 electrons x Angstroem Tr[quadrupol] -14401.012866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004985 eV added-field ion interaction -8.391969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84154E-04 rms(broyden)= 0.77737E-04 rms(prec ) = 0.10537E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1468 9.8361 7.0920 5.1512 2.2930 2.0226 1.6835 1.6835 1.6454 1.3754 1.0767 1.0767 0.9401 0.9401 0.8552 0.7780 0.7780 0.7050 0.0578 0.6414 0.6145 0.5351 0.5284 0.4635 0.4635 0.4141 0.1682 0.1734 0.1734 0.1987 0.2066 0.3685 0.3569 0.2403 0.2478 0.2591 0.2668 0.3311 0.3311 0.3165 0.2786 0.2961 0.3008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.25531642 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402442.08427814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48136630 PAW double counting = 61722.03491891 -60100.76917762 entropy T*S EENTRO = 0.00051375 eigenvalues EBANDS = -2451.88936070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24842315 eV energy without entropy = -417.24893690 energy(sigma->0) = -417.24859440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 123) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2407 total energy-change (2. order) :-0.7094430E-05 (-0.6223332E-08) number of electron 674.0000010 magnetization -0.0004850 augmentation part 200.1812150 magnetization -0.0005075 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.412816 electrons x Angstroem Tr[quadrupol] -14400.950220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004986 eV added-field ion interaction -9.623961 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.02332430 Ewald energy TEWEN = 352453.77164463 -Hartree energ DENC = -402442.08017682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48135900 PAW double counting = 61722.03061844 -60100.76487934 entropy T*S EENTRO = 0.00051364 eigenvalues EBANDS = -2450.66146740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24843025 eV energy without entropy = -417.24894389 energy(sigma->0) = -417.24860146 -------------------------------------------------------------------------------------------------------- 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 -73.7084 2 -73.6956 3 -73.7020 4 -73.6984 5 -73.7133 6 -73.7077 7 -73.7075 8 -73.7112 9 -73.7011 10 -73.6971 11 -73.7029 12 -73.6865 13 -73.6991 14 -73.6834 15 -73.7145 16 -73.7086 17 -74.2142 18 -74.2318 19 -74.2229 20 -74.2173 21 -74.2067 22 -74.2226 23 -74.2231 24 -74.2418 25 -74.2271 26 -74.2155 27 -74.2139 28 -74.2113 29 -74.2208 30 -74.2162 31 -74.2132 32 -74.2348 33 -74.2789 34 -74.2111 35 -74.2471 36 -74.2239 37 -74.1993 38 -74.2061 39 -74.2148 40 -74.2026 41 -74.2350 42 -74.2180 43 -74.2248 44 -74.2294 45 -74.2113 46 -74.2216 47 -74.2285 48 -74.2076 49 -73.9169 50 -73.6575 51 -73.7252 52 -73.6858 53 -73.7383 54 -73.7013 55 -73.7264 56 -73.7115 57 -73.6905 58 -73.7165 59 -73.7008 60 -73.7253 61 -73.7352 62 -73.7376 63 -73.7127 64 -73.7087 65 -40.6085 66 -40.3977 67 -39.5971 68 -39.7334 69 -77.2972 70 -75.9981 71 -77.2161 72 -77.1558 73 -95.3792 E-fermi : -0.0527 XC(G=0): -5.1473 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.70295 E6 (eV) : -19.9333 E8 (eV) : -17.7696 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65227 1353.65227 1353.65227 Ewald 388118.79288387426.41520************ -402.49811 -88.60842 39.85193 Hartree398409.66412397830.09023************ -253.95193 -48.05799 82.99653 E(xc) -2990.64839 -2990.97887 -3010.36337 -0.55785 -0.15836 -0.19728 Local ************************804693.61598 635.68501 135.48440 -121.14017 n-local 306.72734 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-.305E+01 0.117E-04 0.894E-04 0.489E-03 ----------------------------------------------------------------------------------------------- -.445E+02 0.101E+02 -.838E+01 0.568E-12 0.114E-12 -.107E-10 0.445E+02 -.101E+02 0.855E+01 -.187E-03 0.279E-03 -.169E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00564 6.36791 0.01768 0.004339 -0.002199 -0.014156 9.62129 8.76726 0.01142 0.001735 -0.002117 -0.003401 8.23624 6.36792 0.01425 -0.006036 -0.004336 -0.039068 6.84743 8.76922 0.01595 -0.003837 -0.003173 -0.025600 12.39168 3.96558 0.02047 0.006185 -0.009435 -0.020086 11.00852 1.56364 0.02730 -0.003629 -0.004696 -0.017262 9.62199 3.96499 0.01816 -0.000371 -0.006695 -0.031460 2.69476 1.56756 0.02565 -0.002731 0.003151 -0.014927 15.16156 8.76730 0.01887 0.004043 -0.000779 -0.016607 13.77410 6.36749 0.01307 0.001535 0.000051 -0.012475 12.39080 8.76550 0.01751 0.002334 -0.004874 -0.000894 5.46024 6.36775 0.00784 -0.001164 -0.002330 -0.025126 8.23370 1.56099 0.02306 0.002623 -0.003409 -0.014687 6.84938 3.96327 0.01325 -0.003178 -0.003115 -0.017508 5.46258 1.56453 0.02938 0.002581 -0.004004 0.002285 4.07620 3.96350 0.02253 -0.000237 -0.001779 -0.016171 12.39247 7.16360 2.31636 0.001270 -0.001448 0.006661 11.01196 4.76148 2.31146 0.002179 0.003179 -0.021153 9.62487 7.16666 2.30922 -0.002487 0.009804 -0.015745 13.77982 4.76322 2.31135 0.015419 0.004136 0.010284 11.00945 9.56266 2.31990 -0.001075 0.003938 0.009568 4.09054 2.36882 2.33744 0.002883 0.014919 0.007218 8.24156 9.57272 2.30833 0.002095 0.008611 -0.001948 12.40565 2.36499 2.32367 0.008450 0.006573 -0.005388 8.23895 4.76022 2.30033 0.007370 0.015107 -0.029579 6.84847 7.16621 2.29481 0.008124 0.009735 -0.017741 5.46592 4.76099 2.30265 -0.002272 0.009228 0.013767 15.16182 7.16303 2.30370 0.006635 0.000667 -0.000416 9.62368 2.35976 2.31361 0.007559 0.003240 -0.023586 13.77632 9.56416 2.32147 0.007559 0.003291 -0.009662 6.84999 2.36379 2.32210 -0.004384 0.003291 -0.006610 16.55196 9.56749 2.31934 0.004645 0.004165 -0.012900 5.47475 3.16846 4.59746 0.027565 0.033369 0.007708 4.07469 5.56183 4.55133 0.023900 0.008244 -0.002269 2.70242 3.16244 4.59252 0.031224 0.019797 0.000684 12.39300 5.55642 4.57225 0.003563 0.009744 -0.026220 6.84680 0.76003 4.58710 0.008869 0.017239 -0.023522 11.00804 7.96352 4.58065 0.008945 0.020307 -0.034048 4.08180 0.76721 4.58697 0.002429 0.009423 -0.021923 13.78099 7.96970 4.57093 0.008174 -0.002944 -0.015211 9.63427 5.56170 4.55306 0.000258 0.015408 -0.052170 8.24797 3.15420 4.55473 -0.014604 0.029598 -0.024178 6.86025 5.57183 4.53040 0.006954 -0.008153 0.009672 11.02501 3.14596 4.56498 -0.003686 0.028653 -0.044815 8.23556 7.99035 4.54487 0.004574 -0.003152 -0.033396 1.31351 0.76936 4.58580 0.009622 0.004532 -0.030479 5.46565 7.97935 4.55391 0.003301 -0.006624 -0.026041 9.62593 0.76235 4.58324 0.005466 0.012713 -0.039665 6.84420 3.96060 6.81472 0.032851 -0.000538 0.043042 5.45765 1.54941 6.89494 0.010372 0.011003 0.000868 4.05263 3.97802 6.88164 0.042505 0.021144 0.067383 8.23881 1.55299 6.87198 0.024709 0.023344 -0.005194 5.46927 6.39525 6.79229 0.029846 0.000884 0.038176 15.16361 8.76770 6.88427 0.015731 0.015468 -0.019711 13.76830 6.37626 6.84715 0.012993 0.014462 0.026246 12.39411 8.76393 6.88822 0.007007 0.017767 -0.009401 2.69097 1.56044 6.89706 0.015376 0.013530 -0.007884 12.39350 3.96127 6.88378 0.011162 0.020853 -0.021939 11.01116 1.55709 6.89117 0.002863 0.021338 -0.024745 9.66287 3.95958 6.81654 -0.009164 0.025282 -0.008446 9.62842 8.77590 6.88301 -0.001106 0.000128 -0.029119 8.27120 6.41166 6.79200 -0.008475 -0.017513 0.029374 6.85561 8.77573 6.87688 0.008076 -0.002483 -0.038494 11.01631 6.36802 6.88136 0.003241 0.014153 -0.043520 8.24007 3.84578 9.25649 -0.197510 0.140591 -0.160458 8.01565 5.32593 8.84570 -0.138107 0.067575 -0.069690 5.55888 4.77227 9.42046 0.096050 0.001165 0.023736 4.62983 5.99900 9.35950 -0.107545 -0.036760 -0.036783 7.51891 4.48946 9.04798 -0.078640 -0.346625 0.148731 4.61240 5.02259 9.42992 -0.091712 -0.114455 0.099444 8.74943 3.85010 11.25847 0.096840 -0.280951 0.332081 6.65678 5.08797 11.76551 0.110104 -0.352466 0.245309 7.41824 3.85249 11.84434 -0.082184 0.506253 0.141240 ----------------------------------------------------------------------------------- total drift: 0.000057 0.000093 -0.001971 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.9513831767 eV energy without entropy= -454.9518968154 energy(sigma->0) = -454.95155439 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.215 7.202 7.792 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.202 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.203 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.204 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.203 7.792 15 0.376 0.215 7.201 7.791 16 0.376 0.214 7.201 7.791 17 0.365 0.273 7.198 7.835 18 0.366 0.274 7.197 7.837 19 0.366 0.273 7.197 7.836 20 0.366 0.274 7.198 7.838 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.198 7.837 23 0.366 0.273 7.197 7.836 24 0.366 0.274 7.195 7.836 25 0.366 0.275 7.197 7.838 26 0.366 0.274 7.199 7.838 27 0.365 0.274 7.199 7.838 28 0.365 0.273 7.198 7.836 29 0.366 0.274 7.198 7.838 30 0.365 0.272 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.273 7.196 7.835 33 0.367 0.277 7.187 7.831 34 0.366 0.273 7.200 7.839 35 0.366 0.275 7.193 7.834 36 0.365 0.273 7.198 7.836 37 0.364 0.272 7.200 7.836 38 0.364 0.271 7.199 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.836 41 0.367 0.275 7.198 7.840 42 0.367 0.275 7.199 7.841 43 0.367 0.275 7.200 7.842 44 0.367 0.275 7.199 7.841 45 0.367 0.274 7.202 7.843 46 0.366 0.274 7.198 7.838 47 0.367 0.275 7.198 7.839 48 0.365 0.273 7.199 7.838 49 0.360 0.229 7.198 7.786 50 0.374 0.212 7.210 7.795 51 0.362 0.211 7.206 7.779 52 0.375 0.214 7.209 7.798 53 0.376 0.219 7.217 7.812 54 0.375 0.215 7.203 7.794 55 0.377 0.217 7.206 7.800 56 0.376 0.216 7.201 7.793 57 0.375 0.214 7.204 7.793 58 0.376 0.216 7.202 7.794 59 0.375 0.215 7.203 7.793 60 0.378 0.218 7.217 7.813 61 0.377 0.218 7.199 7.794 62 0.384 0.224 7.220 7.828 63 0.376 0.216 7.202 7.794 64 0.376 0.216 7.203 7.795 65 1.150 0.627 0.349 2.126 66 1.149 0.643 0.346 2.138 67 1.173 0.654 0.352 2.179 68 1.176 0.630 0.350 2.156 69 0.148 0.639 0.000 0.788 70 0.148 0.637 0.000 0.785 71 0.155 0.623 0.000 0.779 72 0.156 0.621 0.000 0.777 73 0.521 0.699 0.108 1.328 -------------------------------------------------- tot 29.47 21.42 462.37 513.27 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): 11700.576 User time (sec): 9574.229 System time (sec): 2126.347 Elapsed time (sec): 11708.194 Maximum memory used (kb): 217624. Average memory used (kb): N/A Minor page faults: 687076 Major page faults: 8 Voluntary context switches: 5137