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 2024.09.21 19:31:12 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- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.000- 15 2.77 3 2.77 11 2.77 1 2.77 8 2.77 4 2.77 23 2.80 21 2.81 19 2.81 3 0.412 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 16 2.77 8 2.77 6 2.77 10 2.77 1 2.77 18 2.80 20 2.80 24 2.80 6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.79 24 2.80 7 0.662 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 6 2.77 13 2.78 25 2.79 18 2.80 29 2.80 8 0.162 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.82 9 0.911 0.913 0.001- 13 2.77 12 2.77 6 2.77 11 2.77 4 2.77 10 2.77 28 2.79 32 2.80 30 2.80 10 0.911 0.663 0.001- 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 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 10 2.77 16 2.78 14 2.78 26 2.79 28 2.79 27 2.80 13 0.662 0.163 0.001- 9 2.77 11 2.77 14 2.77 6 2.77 15 2.77 7 2.78 29 2.80 30 2.80 31 2.80 14 0.412 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.80 31 2.80 15 0.411 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.80 31 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 10 2.78 12 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 40 2.77 19 2.77 38 2.77 36 2.77 21 2.77 18 2.77 28 2.77 30 2.77 20 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.76 36 2.76 25 2.77 17 2.77 44 2.77 29 2.77 20 2.77 19 2.77 24 2.77 5 2.80 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 38 2.77 17 2.77 21 2.77 18 2.77 23 2.77 26 2.77 25 2.78 1 2.80 3 2.80 2 2.81 20 0.995 0.496 0.080- 34 2.75 24 2.76 36 2.77 28 2.77 22 2.77 18 2.77 17 2.77 27 2.77 35 2.78 16 2.79 5 2.80 10 2.80 21 0.495 0.996 0.080- 23 2.77 30 2.77 19 2.77 38 2.77 17 2.77 39 2.77 22 2.77 37 2.77 31 2.77 15 2.80 11 2.80 2 2.81 22 0.246 0.247 0.080- 39 2.76 31 2.76 27 2.76 33 2.76 35 2.76 20 2.77 21 2.77 24 2.77 23 2.78 15 2.80 16 2.81 8 2.82 23 0.245 0.997 0.080- 45 2.75 24 2.77 21 2.77 19 2.77 39 2.77 32 2.78 22 2.78 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.996 0.246 0.080- 44 2.75 20 2.76 46 2.77 23 2.77 35 2.77 22 2.77 18 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.80 25 0.495 0.496 0.080- 43 2.74 41 2.77 29 2.77 18 2.77 31 2.77 42 2.77 27 2.77 19 2.78 26 2.78 7 2.79 14 2.80 3 2.80 26 0.245 0.746 0.079- 43 2.75 45 2.76 47 2.77 32 2.77 19 2.77 27 2.77 28 2.78 23 2.78 25 2.78 3 2.79 12 2.79 4 2.79 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 25 2.77 26 2.77 20 2.77 28 2.78 33 2.79 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.079- 34 2.76 47 2.77 40 2.77 20 2.77 17 2.77 30 2.77 26 2.78 27 2.78 32 2.78 9 2.79 12 2.79 10 2.79 29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 25 2.77 30 2.77 18 2.77 48 2.77 31 2.77 24 2.78 6 2.79 13 2.80 7 2.80 30 0.745 0.996 0.080- 40 2.76 21 2.77 31 2.77 37 2.77 29 2.77 48 2.77 17 2.77 28 2.77 32 2.78 13 2.80 9 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 33 2.77 29 2.77 37 2.77 15 2.80 13 2.80 14 2.80 32 0.995 0.997 0.080- 47 2.74 48 2.77 29 2.77 46 2.77 26 2.77 30 2.78 23 2.78 24 2.78 28 2.78 6 2.79 9 2.80 4 2.80 33 0.329 0.330 0.158- 49 2.73 22 2.76 37 2.77 31 2.77 42 2.77 35 2.77 34 2.77 43 2.77 39 2.78 27 2.79 51 2.81 50 2.82 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 53 2.77 33 2.77 36 2.77 40 2.78 43 2.78 47 2.79 55 2.81 51 2.82 35 0.079 0.329 0.158- 22 2.76 34 2.77 44 2.77 46 2.77 39 2.77 24 2.77 33 2.77 36 2.77 51 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.579 0.157- 18 2.76 41 2.76 20 2.77 17 2.77 44 2.77 38 2.77 35 2.77 34 2.77 55 2.78 40 2.79 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 39 2.77 42 2.77 33 2.77 30 2.77 38 2.77 21 2.77 31 2.77 48 2.78 52 2.80 50 2.80 56 2.80 38 0.579 0.829 0.158- 19 2.77 17 2.77 21 2.77 37 2.77 39 2.77 40 2.77 36 2.77 41 2.77 45 2.77 56 2.81 61 2.81 64 2.81 39 0.329 0.079 0.158- 45 2.76 22 2.76 46 2.77 37 2.77 35 2.77 21 2.77 38 2.77 23 2.77 33 2.78 50 2.80 61 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 17 2.77 37 2.77 48 2.77 28 2.77 47 2.77 38 2.77 34 2.78 55 2.78 36 2.79 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.76 36 2.76 62 2.76 25 2.77 19 2.77 43 2.77 38 2.77 42 2.77 44 2.78 60 2.78 45 2.80 64 2.82 42 0.580 0.328 0.157- 29 2.75 31 2.76 48 2.76 49 2.77 37 2.77 25 2.77 44 2.77 33 2.77 41 2.77 43 2.79 60 2.80 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 49 2.78 34 2.78 47 2.78 42 2.79 62 2.81 44 0.830 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.76 35 2.77 36 2.77 60 2.77 18 2.77 42 2.77 41 2.78 58 2.81 59 2.82 45 0.327 0.831 0.157- 23 2.75 39 2.76 46 2.76 62 2.76 19 2.76 26 2.76 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.83 46 0.079 0.080 0.158- 44 2.76 45 2.76 47 2.76 39 2.77 24 2.77 35 2.77 32 2.77 48 2.77 23 2.78 63 2.80 57 2.80 59 2.80 47 0.078 0.831 0.157- 53 2.74 32 2.74 48 2.76 46 2.76 28 2.77 26 2.77 40 2.77 45 2.77 43 2.78 34 2.79 54 2.82 63 2.82 48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 32 2.77 40 2.77 30 2.77 29 2.77 46 2.77 37 2.78 52 2.80 59 2.81 54 2.81 49 0.411 0.412 0.234- 33 2.73 42 2.77 43 2.78 52 2.79 50 2.79 51 2.79 53 2.80 60 2.81 62 2.83 50 0.412 0.160 0.237- 61 2.74 56 2.76 57 2.77 52 2.78 49 2.79 39 2.80 37 2.80 51 2.81 33 2.82 51 0.159 0.414 0.237- 58 2.75 55 2.77 57 2.77 35 2.78 49 2.79 53 2.81 50 2.81 33 2.81 34 2.82 52 0.663 0.161 0.237- 54 2.75 56 2.77 59 2.77 50 2.78 49 2.79 60 2.79 48 2.80 37 2.80 42 2.82 53 0.161 0.666 0.234- 68 2.73 47 2.74 54 2.75 63 2.75 34 2.77 43 2.78 49 2.80 55 2.80 62 2.80 51 2.81 54 0.912 0.913 0.237- 53 2.75 52 2.75 59 2.77 55 2.77 56 2.77 63 2.78 48 2.81 40 2.81 47 2.82 55 0.909 0.664 0.236- 64 2.75 56 2.75 51 2.77 54 2.77 40 2.78 36 2.78 58 2.78 53 2.80 34 2.81 56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.76 64 2.77 52 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.162 0.162 0.237- 63 2.75 61 2.76 50 2.77 59 2.77 51 2.77 58 2.78 46 2.80 35 2.81 39 2.81 58 0.912 0.412 0.237- 60 2.73 51 2.75 64 2.77 59 2.77 57 2.78 55 2.78 35 2.80 44 2.81 36 2.81 59 0.913 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 58 2.77 52 2.77 46 2.80 48 2.81 44 2.82 60 0.665 0.412 0.236- 58 2.73 59 2.76 64 2.76 44 2.77 41 2.78 52 2.79 42 2.80 49 2.81 62 2.82 61 0.412 0.913 0.237- 62 2.73 50 2.74 56 2.76 57 2.76 63 2.77 64 2.78 39 2.80 38 2.81 45 2.83 62 0.413 0.667 0.235- 66 2.40 61 2.73 64 2.74 45 2.76 63 2.76 41 2.76 53 2.80 43 2.81 60 2.82 49 2.83 63 0.162 0.914 0.237- 53 2.75 57 2.75 59 2.76 62 2.76 61 2.77 54 2.78 46 2.80 45 2.82 47 2.82 64 0.662 0.663 0.237- 62 2.74 55 2.75 60 2.76 56 2.77 58 2.77 61 2.78 38 2.81 36 2.81 41 2.82 65 0.539 0.396 0.318- 69 0.98 66 1.56 66 0.447 0.554 0.308- 69 1.02 65 1.56 62 2.40 67 0.254 0.493 0.324- 70 0.99 68 1.55 68 0.107 0.623 0.322- 70 0.99 67 1.55 53 2.73 69 0.442 0.465 0.312- 65 0.98 66 1.02 70 0.155 0.520 0.322- 68 0.99 67 0.99 71 0.589 0.407 0.387- 72 0.328 0.535 0.403- 73 0.462 0.413 0.404- 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) 0.661230110 0.663336610 0.000692600 0.411373980 0.913303030 0.000422900 0.411504720 0.663450410 0.000738570 0.161293820 0.913390690 0.000657120 0.911450650 0.413162310 0.000778960 0.911681100 0.163106510 0.000978200 0.661533980 0.413255900 0.000746540 0.161585650 0.163470060 0.000820580 0.911282360 0.913319710 0.000765910 0.911068840 0.663303920 0.000598320 0.661360190 0.913147310 0.000640710 0.161275030 0.663427920 0.000585190 0.661591450 0.162929990 0.000845830 0.411610930 0.413057480 0.000608090 0.411314270 0.163103150 0.000916880 0.161435110 0.412998780 0.000820070 0.744817840 0.746206260 0.079701060 0.745002800 0.496231890 0.079733490 0.495110450 0.746419570 0.079723100 0.995086630 0.496124340 0.079713770 0.495080900 0.996180310 0.079767120 0.245650320 0.246748250 0.080394410 0.245220300 0.996608710 0.079554300 0.995784310 0.246452640 0.079993630 0.495410480 0.495905530 0.079535520 0.244997350 0.746341900 0.079372580 0.245313660 0.496019760 0.079443510 0.994813660 0.746117000 0.079452230 0.745126690 0.246169940 0.079758680 0.744656840 0.996410990 0.079887550 0.494920720 0.246341040 0.079887120 0.994904190 0.996535900 0.079836570 0.329037960 0.329780530 0.158004900 0.078224390 0.579313750 0.156697430 0.079099000 0.329308170 0.157996140 0.828241790 0.578837980 0.157298520 0.578213650 0.079335900 0.157774980 0.578515220 0.829314940 0.157511980 0.328527220 0.079277730 0.157655030 0.828178900 0.830090650 0.157220970 0.579392670 0.578770310 0.157194470 0.579935940 0.328274750 0.157124970 0.328912720 0.580039270 0.156330160 0.830028710 0.328157880 0.157268470 0.327426180 0.831223730 0.156793210 0.078721230 0.079781820 0.157694820 0.077594430 0.831023650 0.156862650 0.828734830 0.079494960 0.157675600 0.411230530 0.412434150 0.234387990 0.412090650 0.160454710 0.237158780 0.158532600 0.413800850 0.236705250 0.662834280 0.161171360 0.236864030 0.160577890 0.666115740 0.233996800 0.911519560 0.912876910 0.236997740 0.909381830 0.664091420 0.235585230 0.661671470 0.912338670 0.236966530 0.161965900 0.161899250 0.237188050 0.911528930 0.412317500 0.237010010 0.912518660 0.161874880 0.237087680 0.665397180 0.411733960 0.235554420 0.411972850 0.913320190 0.236956800 0.412711830 0.667132470 0.234650060 0.161688400 0.913658810 0.236880650 0.662385360 0.662582830 0.237011730 0.539366250 0.395655390 0.318452670 0.447337020 0.553858590 0.307738870 0.254445130 0.492731160 0.324013550 0.106767590 0.622581780 0.322261770 0.442305960 0.464860900 0.312051390 0.155178440 0.519952310 0.321961340 0.589405770 0.406552310 0.386874610 0.327706110 0.535073350 0.403208820 0.462369770 0.412646130 0.403741230 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) 0.66123011 0.66333661 0.00069260 0.41137398 0.91330303 0.00042290 0.41150472 0.66345041 0.00073857 0.16129382 0.91339069 0.00065712 0.91145065 0.41316231 0.00077896 0.91168110 0.16310651 0.00097820 0.66153398 0.41325590 0.00074654 0.16158565 0.16347006 0.00082058 0.91128236 0.91331971 0.00076591 0.91106884 0.66330392 0.00059832 0.66136019 0.91314731 0.00064071 0.16127503 0.66342792 0.00058519 0.66159145 0.16292999 0.00084583 0.41161093 0.41305748 0.00060809 0.41131427 0.16310315 0.00091688 0.16143511 0.41299878 0.00082007 0.74481784 0.74620626 0.07970106 0.74500280 0.49623189 0.07973349 0.49511045 0.74641957 0.07972310 0.99508663 0.49612434 0.07971377 0.49508090 0.99618031 0.07976712 0.24565032 0.24674825 0.08039441 0.24522030 0.99660871 0.07955430 0.99578431 0.24645264 0.07999363 0.49541048 0.49590553 0.07953552 0.24499735 0.74634190 0.07937258 0.24531366 0.49601976 0.07944351 0.99481366 0.74611700 0.07945223 0.74512669 0.24616994 0.07975868 0.74465684 0.99641099 0.07988755 0.49492072 0.24634104 0.07988712 0.99490419 0.99653590 0.07983657 0.32903796 0.32978053 0.15800490 0.07822439 0.57931375 0.15669743 0.07909900 0.32930817 0.15799614 0.82824179 0.57883798 0.15729852 0.57821365 0.07933590 0.15777498 0.57851522 0.82931494 0.15751198 0.32852722 0.07927773 0.15765503 0.82817890 0.83009065 0.15722097 0.57939267 0.57877031 0.15719447 0.57993594 0.32827475 0.15712497 0.32891272 0.58003927 0.15633016 0.83002871 0.32815788 0.15726847 0.32742618 0.83122373 0.15679321 0.07872123 0.07978182 0.15769482 0.07759443 0.83102365 0.15686265 0.82873483 0.07949496 0.15767560 0.41123053 0.41243415 0.23438799 0.41209065 0.16045471 0.23715878 0.15853260 0.41380085 0.23670525 0.66283428 0.16117136 0.23686403 0.16057789 0.66611574 0.23399680 0.91151956 0.91287691 0.23699774 0.90938183 0.66409142 0.23558523 0.66167147 0.91233867 0.23696653 0.16196590 0.16189925 0.23718805 0.91152893 0.41231750 0.23701001 0.91251866 0.16187488 0.23708768 0.66539718 0.41173396 0.23555442 0.41197285 0.91332019 0.23695680 0.41271183 0.66713247 0.23465006 0.16168840 0.91365881 0.23688065 0.66238536 0.66258283 0.23701173 0.53936625 0.39565539 0.31845267 0.44733702 0.55385859 0.30773887 0.25444513 0.49273116 0.32401355 0.10676759 0.62258178 0.32226177 0.44230596 0.46486090 0.31205139 0.15517844 0.51995231 0.32196134 0.58940577 0.40655231 0.38687461 0.32770611 0.53507335 0.40320882 0.46236977 0.41264613 0.40374123 position of ions in cartesian coordinates (Angst): 11.00816455 6.36905071 0.02012170 9.62371100 8.76911243 0.01228626 8.24011515 6.37014337 0.02145724 6.85158340 8.76995410 0.01909092 12.39550590 3.96699302 0.02263067 11.01188921 1.56607312 0.02841907 9.62522377 3.96789163 0.02168879 2.69767183 1.56956376 0.02383983 15.16623732 8.76927259 0.02225153 13.77792017 6.36873684 0.01738264 12.39441971 8.76761728 0.01861417 5.46571911 6.36992743 0.01700118 8.23819192 1.56437826 0.02457340 6.85325215 3.96598650 0.01766648 5.46435394 1.56604086 0.02663758 4.07925264 3.96542289 0.02382501 12.39427700 7.16472669 2.31550799 11.01060737 4.76458863 2.31645016 9.62697880 7.16677479 2.31614830 13.78266540 4.76355599 2.31587724 11.01118720 9.56486167 2.31742719 4.09133679 2.36916234 2.33565148 8.24338271 9.56897497 2.31124426 12.40635808 2.36632403 2.32400785 8.24159330 4.76145508 2.31069865 6.85356949 7.16602904 2.30596485 5.46942827 4.76255186 2.30802554 15.16546067 7.16386965 2.30827888 9.62577516 2.36360968 2.31718199 13.77948927 9.56707655 2.32092597 6.85271526 2.36525250 2.32091348 16.55464886 9.56827588 2.31944488 5.47613240 3.16639982 4.59042337 4.07866239 5.56230215 4.55243821 2.70246582 3.16186443 4.59016887 12.39139234 5.55773403 4.56990132 6.85039104 0.76174654 4.58374364 11.01120537 7.96269772 4.57610285 4.08182028 0.76118802 4.58025880 13.78350155 7.97014572 4.56764831 9.63205209 5.55708429 4.56687842 8.24946581 3.15194201 4.56485928 6.86204053 5.56926826 4.54176813 11.02157130 3.15081988 4.56902830 8.23798776 7.98102503 4.55522085 1.31504083 0.76602806 4.58141479 5.46701917 7.97910396 4.55723825 9.62877587 0.76327376 4.58085641 6.84557930 3.96000157 6.80953632 5.45828009 1.54061176 6.89003446 4.05151904 3.97312399 6.87685832 8.24222217 1.54749271 6.88147126 5.47288978 6.39573463 6.79817131 15.16641249 8.76502103 6.88535586 13.76358192 6.37629805 6.84431903 12.39338818 8.75985310 6.88444913 2.69317992 1.55448157 6.89088482 12.39169062 3.95888155 6.88571233 11.01434767 1.55424758 6.88796883 9.65961788 3.95327867 6.84342393 9.63044574 8.76927720 6.88416645 8.27390957 6.40549680 6.81715009 6.85744438 8.77252847 6.88195411 11.01679415 6.36181327 6.88576230 8.17319491 3.79889969 9.25181800 8.02986754 5.31789350 8.94055627 5.55243777 4.73097625 9.41337497 4.63497210 5.97774172 9.36248154 7.48073450 4.46337893 9.06584538 4.60277705 4.99234111 9.35375332 8.78838456 3.90352687 11.23964035 6.59939667 5.13752633 11.71418854 7.41373000 3.96203690 11.72965633 -------------------------------------------------------------------------------------------------------- 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 4633 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4224524E+04 (-0.2538516E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14399.069221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005147 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741814 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403336.25078295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.69149899 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00167605 eigenvalues EBANDS = 2467.88553117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.52405555 eV energy without entropy = 4224.52573159 energy(sigma->0) = 4224.52461423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4328848E+04 (-0.3925288E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14399.069221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005147 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741814 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403336.25078295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.69149899 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00244374 eigenvalues EBANDS = -1860.96700102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.32435685 eV energy without entropy = -104.32680059 energy(sigma->0) = -104.32517143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3225544E+03 (-0.3012180E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14399.069221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005147 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741814 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403336.25078295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.69149899 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01156902 eigenvalues EBANDS = -2183.53050496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.87873552 eV energy without entropy = -426.89030454 energy(sigma->0) = -426.88259186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.8485814E+01 (-0.8385779E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14399.069221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005147 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741814 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403336.25078295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.69149899 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01345996 eigenvalues EBANDS = -2192.01821016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.36454977 eV energy without entropy = -435.37800973 energy(sigma->0) = -435.36903643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11248 total energy-change (2. order) :-0.2976602E+00 (-0.2969283E+00) number of electron 674.0000009 magnetization 69.8774903 augmentation part 188.3438457 magnetization 53.5837737 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14399.069221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99918E+01 rms(broyden)= 0.99914E+01 rms(prec ) = 0.10067E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741814 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403336.25078295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.69149899 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01354090 eigenvalues EBANDS = -2192.31595125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.66220993 eV energy without entropy = -435.67575083 energy(sigma->0) = -435.66672356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9705 total energy-change (2. order) : 0.4674376E+02 (-0.1106558E+02) number of electron 674.0000009 magnetization 67.1344265 augmentation part 199.3438329 magnetization 50.3956243 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.803781 electrons x Angstroem Tr[quadrupol] -14385.515856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018900 eV added-field ion interaction 6.738369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72786E+01 rms(broyden)= 0.72780E+01 rms(prec ) = 0.77941E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9082 0.9082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.37173930 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402494.75688367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92275896 PAW double counting = 52106.36082593 -50398.30905655 entropy T*S EENTRO = 0.01507380 eigenvalues EBANDS = -2908.21305405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.91845374 eV energy without entropy = -388.93352754 energy(sigma->0) = -388.92347834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11311 total energy-change (2. order) :-0.4077671E+03 (-0.4315089E+02) number of electron 674.0000008 magnetization 65.6065982 augmentation part 181.8240755 magnetization 46.2913169 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.408373 electrons x Angstroem Tr[quadrupol] -14393.610824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.201416 eV added-field ion interaction -321.404949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14778E+02 rms(broyden)= 0.14777E+02 rms(prec ) = 0.19860E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6083 1.0661 0.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1031.04590520 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403315.40736184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.15467221 PAW double counting = 56069.56792712 -54394.67538202 entropy T*S EENTRO = -0.01698761 eigenvalues EBANDS = -2125.04446507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -796.68554946 eV energy without entropy = -796.66856185 energy(sigma->0) = -796.67988692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10026 total energy-change (2. order) : 0.2977326E+03 (-0.1148931E+02) number of electron 674.0000009 magnetization 62.8005056 augmentation part 195.8660728 magnetization 50.5739687 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.374884 electrons x Angstroem Tr[quadrupol] -14401.652258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.165000 eV added-field ion interaction 104.938266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91489E+01 rms(broyden)= 0.91486E+01 rms(prec ) = 0.10314E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6293 1.4016 0.3239 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1458.42553693 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403054.39107565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.71198005 PAW double counting = 58033.23308879 -56382.87206671 entropy T*S EENTRO = -0.01600764 eigenvalues EBANDS = -2490.73451768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.95291938 eV energy without entropy = -498.93691174 energy(sigma->0) = -498.94758350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) : 0.8047764E+02 (-0.6695020E+01) number of electron 674.0000009 magnetization 60.1787505 augmentation part 200.2596119 magnetization 49.9019808 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.334535 electrons x Angstroem Tr[quadrupol] -14378.775875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003274 eV added-field ion interaction -11.787638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57511E+01 rms(broyden)= 0.57508E+01 rms(prec ) = 0.76787E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7124 1.7052 0.6409 0.3817 0.1220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.86135878 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402428.28064321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.65582985 PAW double counting = 60800.66600918 -59180.00629157 entropy T*S EENTRO = -0.02082017 eigenvalues EBANDS = -2895.04086962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.47528422 eV energy without entropy = -418.45446405 energy(sigma->0) = -418.46834416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10277 total energy-change (2. order) : 0.3215703E+02 (-0.4083021E+01) number of electron 674.0000009 magnetization 58.4327960 augmentation part 200.1152256 magnetization 43.5955079 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.213156 electrons x Angstroem Tr[quadrupol] -14406.143385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.143292 eV added-field ion interaction -58.172847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40767E+01 rms(broyden)= 0.40764E+01 rms(prec ) = 0.58215E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6950 1.8343 0.5770 0.5770 0.3615 0.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.33613203 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403052.83626417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.95937130 PAW double counting = 61294.29516109 -59666.76455553 entropy T*S EENTRO = -0.00188558 eigenvalues EBANDS = -2202.99635142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.31824973 eV energy without entropy = -386.31636416 energy(sigma->0) = -386.31762121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10324 total energy-change (2. order) : 0.7803107E+00 (-0.2325792E+01) number of electron 674.0000009 magnetization 56.7736536 augmentation part 199.5279368 magnetization 40.6870665 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.588943 electrons x Angstroem Tr[quadrupol] -14416.890749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010147 eV added-field ion interaction -24.266264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45101E+01 rms(broyden)= 0.45099E+01 rms(prec ) = 0.57068E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6725 2.1099 0.7053 0.4339 0.4339 0.1267 0.2257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.37585990 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403265.10186747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.68402212 PAW double counting = 61770.74528892 -60144.78151292 entropy T*S EENTRO = -0.01010643 eigenvalues EBANDS = -2023.13976572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.53793906 eV energy without entropy = -385.52783262 energy(sigma->0) = -385.53457024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10002 total energy-change (2. order) : 0.1015018E+02 (-0.7625345E+00) number of electron 674.0000009 magnetization 55.7760948 augmentation part 200.5528790 magnetization 39.5079336 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.125878 electrons x Angstroem Tr[quadrupol] -14409.431191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000464 eV added-field ion interaction 5.562127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29797E+01 rms(broyden)= 0.29789E+01 rms(prec ) = 0.38035E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6386 2.0686 0.5719 0.5719 0.4362 0.4362 0.1261 0.2595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.21393448 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403081.14484456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15463331 PAW double counting = 62470.42805909 -60853.07929459 entropy T*S EENTRO = 0.00426403 eigenvalues EBANDS = -2216.65465431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.38776002 eV energy without entropy = -375.39202405 energy(sigma->0) = -375.38918136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) : 0.7967522E+00 (-0.3355090E+00) number of electron 674.0000009 magnetization 55.1124515 augmentation part 200.9258161 magnetization 39.3435993 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.333968 electrons x Angstroem Tr[quadrupol] -14404.320528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003263 eV added-field ion interaction 12.764062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23817E+01 rms(broyden)= 0.23817E+01 rms(prec ) = 0.30508E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6062 2.0779 0.5310 0.5310 0.5874 0.1263 0.3794 0.3794 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.41306966 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402966.04862009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.40283738 PAW double counting = 62347.81955223 -60729.90157583 entropy T*S EENTRO = -0.00162642 eigenvalues EBANDS = -2336.96478729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.59100782 eV energy without entropy = -374.58938140 energy(sigma->0) = -374.59046568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10129 total energy-change (2. order) : 0.1446633E+01 (-0.1365066E+00) number of electron 674.0000009 magnetization 53.6604316 augmentation part 201.0071603 magnetization 37.9282041 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.373192 electrons x Angstroem Tr[quadrupol] -14401.338258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004074 eV added-field ion interaction 16.490122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15717E+01 rms(broyden)= 0.15717E+01 rms(prec ) = 0.18827E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6241 2.1152 0.7414 0.7414 0.5841 0.4295 0.4295 0.1262 0.2571 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.13831812 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402905.02324022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.92319088 PAW double counting = 62345.55929576 -60727.64082689 entropy T*S EENTRO = -0.01116908 eigenvalues EBANDS = -2398.78008635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.14437525 eV energy without entropy = -373.13320616 energy(sigma->0) = -373.14065222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10461 total energy-change (2. order) :-0.3493736E+01 (-0.1340969E+00) number of electron 674.0000009 magnetization 51.7133165 augmentation part 201.1230416 magnetization 36.1064339 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.463016 electrons x Angstroem Tr[quadrupol] -14395.603165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006272 eV added-field ion interaction 14.933300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12485E+01 rms(broyden)= 0.12484E+01 rms(prec ) = 0.13516E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6301 2.0927 0.9179 0.9179 0.5261 0.5261 0.3765 0.3765 0.1262 0.2142 0.2267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.57929870 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402803.29197440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.44725916 PAW double counting = 62431.20633204 -60814.06677197 entropy T*S EENTRO = -0.00598029 eigenvalues EBANDS = -2498.19641733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.63811155 eV energy without entropy = -376.63213126 energy(sigma->0) = -376.63611812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10465 total energy-change (2. order) :-0.5601818E+01 (-0.1198530E+00) number of electron 674.0000009 magnetization 48.8394077 augmentation part 201.0424847 magnetization 33.5099884 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.552911 electrons x Angstroem Tr[quadrupol] -14393.479243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008944 eV added-field ion interaction 16.182933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13718E+01 rms(broyden)= 0.13718E+01 rms(prec ) = 0.16584E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6561 1.9370 1.1510 1.1510 0.6449 0.6449 0.3882 0.3882 0.1262 0.3315 0.2662 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.82626044 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402772.54580619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.11940121 PAW double counting = 62422.65613579 -60804.27036291 entropy T*S EENTRO = -0.00998663 eigenvalues EBANDS = -2533.70571394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.23992970 eV energy without entropy = -382.22994307 energy(sigma->0) = -382.23660082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.5535443E+01 (-0.2182900E+00) number of electron 674.0000009 magnetization 46.5381006 augmentation part 200.5735418 magnetization 31.7860680 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.589508 electrons x Angstroem Tr[quadrupol] -14394.760130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010167 eV added-field ion interaction 33.083877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10537E+01 rms(broyden)= 0.10536E+01 rms(prec ) = 0.12011E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6714 1.8068 1.8068 0.9573 0.6786 0.6786 0.5780 0.3729 0.3729 0.1262 0.2653 0.2278 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.72598118 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402812.51608987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.63499797 PAW double counting = 62329.57649506 -60708.04967613 entropy T*S EENTRO = -0.00306107 eigenvalues EBANDS = -2515.83416234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.77537267 eV energy without entropy = -387.77231159 energy(sigma->0) = -387.77435231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10606 total energy-change (2. order) :-0.3272829E+01 (-0.9756368E-01) number of electron 674.0000009 magnetization 44.6336606 augmentation part 200.3996128 magnetization 30.2615248 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.647182 electrons x Angstroem Tr[quadrupol] -14395.317743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012253 eV added-field ion interaction 40.182496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67988E+00 rms(broyden)= 0.67985E+00 rms(prec ) = 0.72517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6732 1.9390 1.9390 0.9347 0.6631 0.6631 0.6711 0.3954 0.3954 0.3508 0.1262 0.2443 0.2443 0.1853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.82251340 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402828.81532062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.19220551 PAW double counting = 62300.89188597 -60678.31586507 entropy T*S EENTRO = -0.01064602 eigenvalues EBANDS = -2508.50311718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.04820149 eV energy without entropy = -391.03755547 energy(sigma->0) = -391.04465282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10305 total energy-change (2. order) :-0.2866761E+01 (-0.4186221E-01) number of electron 674.0000009 magnetization 42.0055397 augmentation part 200.4256793 magnetization 28.2287683 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.686438 electrons x Angstroem Tr[quadrupol] -14394.818678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013785 eV added-field ion interaction 44.667883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64758E+00 rms(broyden)= 0.64758E+00 rms(prec ) = 0.71770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6951 2.0995 2.0995 0.6956 0.6956 0.7443 0.7443 0.7344 0.4062 0.4062 0.1262 0.3118 0.2560 0.2261 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.30636858 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402815.22959826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.91429514 PAW double counting = 62309.73377210 -60687.53429990 entropy T*S EENTRO = -0.01415084 eigenvalues EBANDS = -2526.78149201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.91496266 eV energy without entropy = -393.90081182 energy(sigma->0) = -393.91024571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11379 total energy-change (2. order) :-0.3080989E+01 (-0.8139001E-01) number of electron 674.0000009 magnetization 38.4773127 augmentation part 200.4572816 magnetization 25.6852690 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.686496 electrons x Angstroem Tr[quadrupol] -14394.476815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013787 eV added-field ion interaction 46.719909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69729E+00 rms(broyden)= 0.69728E+00 rms(prec ) = 0.79752E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7197 2.2820 2.2820 0.9949 0.9949 0.6940 0.6940 0.6362 0.3947 0.3947 0.3670 0.1262 0.2774 0.2489 0.2228 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.35839309 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402805.68512328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.76840004 PAW double counting = 62282.19018858 -60660.19545754 entropy T*S EENTRO = -0.01652144 eigenvalues EBANDS = -2539.10597372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.99595173 eV energy without entropy = -396.97943029 energy(sigma->0) = -396.99044459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12017 total energy-change (2. order) :-0.2974378E+01 (-0.1182016E+00) number of electron 674.0000009 magnetization 35.1493407 augmentation part 200.4438493 magnetization 23.6693931 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.671492 electrons x Angstroem Tr[quadrupol] -14394.560049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013191 eV added-field ion interaction 41.691852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66043E+00 rms(broyden)= 0.66042E+00 rms(prec ) = 0.74567E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7451 2.4709 2.4709 1.1898 1.1898 0.6717 0.6717 0.5769 0.5769 0.3867 0.3867 0.1262 0.3278 0.2505 0.2331 0.1851 0.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.33093182 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402812.03615181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.74221274 PAW double counting = 62217.70334736 -60595.57953472 entropy T*S EENTRO = -0.01880459 eigenvalues EBANDS = -2528.80247265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.97032931 eV energy without entropy = -399.95152472 energy(sigma->0) = -399.96406111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11836 total energy-change (2. order) :-0.2797290E+01 (-0.9583050E-01) number of electron 674.0000009 magnetization 29.7103039 augmentation part 200.3386881 magnetization 19.3708454 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.584381 electrons x Angstroem Tr[quadrupol] -14395.373309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009991 eV added-field ion interaction 34.539679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56869E+00 rms(broyden)= 0.56868E+00 rms(prec ) = 0.64162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8398 3.9659 2.3192 1.3941 1.3941 0.6741 0.6741 0.6748 0.6748 0.3934 0.3934 0.4284 0.1262 0.2947 0.2556 0.2295 0.1853 0.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.18195895 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402834.69869542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.68767549 PAW double counting = 62142.01330780 -60519.47681279 entropy T*S EENTRO = -0.01433334 eigenvalues EBANDS = -2500.15086291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.76761969 eV energy without entropy = -402.75328635 energy(sigma->0) = -402.76284191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12864 total energy-change (2. order) :-0.4165113E+01 (-0.1973533E+00) number of electron 674.0000009 magnetization 26.2772978 augmentation part 200.1078382 magnetization 18.2020545 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.334014 electrons x Angstroem Tr[quadrupol] -14397.302570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003264 eV added-field ion interaction 17.748674 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69384E+00 rms(broyden)= 0.69382E+00 rms(prec ) = 0.82111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8657 4.7247 2.4299 1.4505 1.4505 0.6806 0.6806 0.6710 0.6710 0.5120 0.3921 0.3921 0.1262 0.2983 0.2629 0.2317 0.2254 0.1851 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.39768121 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402883.69251382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.67204554 PAW double counting = 62021.93137569 -60398.83495183 entropy T*S EENTRO = -0.02530803 eigenvalues EBANDS = -2436.07120414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.93273284 eV energy without entropy = -406.90742481 energy(sigma->0) = -406.92429683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11866 total energy-change (2. order) :-0.1770979E+01 (-0.7087540E-01) number of electron 674.0000009 magnetization 25.5949932 augmentation part 199.9822464 magnetization 19.1859462 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.116546 electrons x Angstroem Tr[quadrupol] -14399.056946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000397 eV added-field ion interaction 5.149787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71910E+00 rms(broyden)= 0.71909E+00 rms(prec ) = 0.86621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8205 4.6854 2.3987 1.4411 1.4411 0.6796 0.6796 0.6752 0.6752 0.5095 0.3922 0.3922 0.1262 0.3007 0.2627 0.2368 0.2276 0.1852 0.1976 0.0837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.80166019 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402921.65748953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.37509297 PAW double counting = 61931.73666167 -60308.24567328 entropy T*S EENTRO = -0.02295332 eigenvalues EBANDS = -2386.38115277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.70371153 eV energy without entropy = -408.68075821 energy(sigma->0) = -408.69606042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10536 total energy-change (2. order) :-0.5095434E-01 (-0.5212384E-02) number of electron 674.0000009 magnetization 25.6692209 augmentation part 199.9634731 magnetization 19.5660520 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.063867 electrons x Angstroem Tr[quadrupol] -14399.541228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000119 eV added-field ion interaction 2.440972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69691E+00 rms(broyden)= 0.69691E+00 rms(prec ) = 0.83954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8011 4.6685 2.3831 1.4336 1.4336 0.6801 0.6801 0.6794 0.6794 0.3890 0.5232 0.3920 0.3920 0.1262 0.3019 0.2677 0.2411 0.2286 0.1851 0.1984 0.1381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.09312355 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402930.75532269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.38337687 PAW double counting = 61911.17992379 -60287.60325505 entropy T*S EENTRO = -0.02192142 eigenvalues EBANDS = -2374.72073345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.75466586 eV energy without entropy = -408.73274445 energy(sigma->0) = -408.74735873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11244 total energy-change (2. order) : 0.8303915E-01 (-0.1150250E-02) number of electron 674.0000009 magnetization 25.5996146 augmentation part 199.9625041 magnetization 19.4668173 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.066480 electrons x Angstroem Tr[quadrupol] -14399.507385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction 2.342478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69967E+00 rms(broyden)= 0.69967E+00 rms(prec ) = 0.84467E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7820 4.6837 2.3906 1.4286 1.4286 0.5997 0.6804 0.6804 0.6826 0.6826 0.5293 0.3920 0.3920 0.1262 0.3015 0.2673 0.2391 0.2286 0.1851 0.1982 0.1523 0.1523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.99461971 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402929.75215790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.46584769 PAW double counting = 61913.00917866 -60289.43831770 entropy T*S EENTRO = -0.02198738 eigenvalues EBANDS = -2375.61895232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.67162671 eV energy without entropy = -408.64963933 energy(sigma->0) = -408.66429759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10971 total energy-change (2. order) :-0.1423781E-01 (-0.1914836E-03) number of electron 674.0000009 magnetization 26.9045964 augmentation part 199.9590671 magnetization 20.8071815 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.061406 electrons x Angstroem Tr[quadrupol] -14399.567241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction 2.163696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69960E+00 rms(broyden)= 0.69960E+00 rms(prec ) = 0.84465E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8603 4.7778 2.2369 2.3610 1.4324 1.4324 0.6894 0.6894 0.6588 0.6588 0.5310 0.4760 0.4760 0.3923 0.3923 0.1262 0.3029 0.2576 0.2439 0.2278 0.1970 0.1852 0.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.81585681 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402930.96813296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.46014592 PAW double counting = 61912.82487375 -60289.25788809 entropy T*S EENTRO = -0.02183317 eigenvalues EBANDS = -2374.22902933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.68586452 eV energy without entropy = -408.66403135 energy(sigma->0) = -408.67858680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13239 total energy-change (2. order) : 0.3948503E+00 (-0.2406172E-02) number of electron 674.0000009 magnetization 28.4245198 augmentation part 199.9972937 magnetization 21.6644404 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.154882 electrons x Angstroem Tr[quadrupol] -14398.633495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000702 eV added-field ion interaction 6.381629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68149E+00 rms(broyden)= 0.68149E+00 rms(prec ) = 0.80717E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8726 4.7215 3.1364 2.3654 1.4291 1.4291 0.6926 0.6926 0.6548 0.6548 0.5599 0.5037 0.5037 0.3929 0.3929 0.1262 0.3010 0.2709 0.2461 0.2288 0.1851 0.1995 0.1918 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.03319835 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402911.37238934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.77536977 PAW double counting = 61925.89196536 -60302.30922754 entropy T*S EENTRO = -0.02494653 eigenvalues EBANDS = -2397.97512688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.29101427 eV energy without entropy = -408.26606774 energy(sigma->0) = -408.28269876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13237 total energy-change (2. order) : 0.2617021E+00 (-0.2697360E-02) number of electron 674.0000009 magnetization 30.0017181 augmentation part 200.0239918 magnetization 22.4496357 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.241454 electrons x Angstroem Tr[quadrupol] -14397.698748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001706 eV added-field ion interaction 10.669047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67122E+00 rms(broyden)= 0.67122E+00 rms(prec ) = 0.79449E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9015 4.7414 4.0621 2.3987 1.4269 1.4269 0.6987 0.6987 0.6583 0.6583 0.5040 0.5040 0.5655 0.3881 0.3881 0.4022 0.4022 0.1262 0.3000 0.2546 0.2380 0.2269 0.1956 0.1848 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.31961277 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402892.23826803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.02890943 PAW double counting = 61943.73485801 -60320.10630199 entropy T*S EENTRO = -0.02380360 eigenvalues EBANDS = -2421.43446133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.02931220 eV energy without entropy = -408.00550861 energy(sigma->0) = -408.02137767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13323 total energy-change (2. order) : 0.1311635E+00 (-0.2132873E-02) number of electron 674.0000009 magnetization 33.2229620 augmentation part 200.0369874 magnetization 24.8483947 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.303096 electrons x Angstroem Tr[quadrupol] -14396.889129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002688 eV added-field ion interaction 13.392789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65893E+00 rms(broyden)= 0.65893E+00 rms(prec ) = 0.77724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0015 6.3432 4.8461 2.4523 1.4250 1.4250 0.8362 0.8362 0.6758 0.6758 0.6662 0.6662 0.5474 0.5474 0.3906 0.3906 0.3846 0.1262 0.2999 0.2542 0.2384 0.2254 0.2173 0.1940 0.1879 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.04237220 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402876.94941263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.23844876 PAW double counting = 61950.06900755 -60326.30191269 entropy T*S EENTRO = -0.01938896 eigenvalues EBANDS = -2439.66740549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.89814872 eV energy without entropy = -407.87875976 energy(sigma->0) = -407.89168573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15438 total energy-change (2. order) : 0.1370260E+00 (-0.7611338E-02) number of electron 674.0000009 magnetization 33.2102226 augmentation part 200.0510547 magnetization 23.6202175 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.394055 electrons x Angstroem Tr[quadrupol] -14395.352563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004543 eV added-field ion interaction 15.060557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68044E+00 rms(broyden)= 0.68043E+00 rms(prec ) = 0.78448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9592 6.2354 4.8564 2.4501 1.4249 1.4249 0.8303 0.8303 0.6753 0.6753 0.6654 0.6654 0.5482 0.5482 0.3906 0.3906 0.3841 0.1262 0.2999 0.2541 0.2384 0.2255 0.2168 0.1940 0.1849 0.1879 0.0152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.70828526 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402850.42337799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.65229604 PAW double counting = 61961.00675978 -60337.03900800 entropy T*S EENTRO = -0.00745734 eigenvalues EBANDS = -2468.34876300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.76112272 eV energy without entropy = -407.75366538 energy(sigma->0) = -407.75863694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10481 total energy-change (2. order) :-0.1162450E+00 (-0.9204459E-04) number of electron 674.0000009 magnetization 32.9028635 augmentation part 200.0499433 magnetization 23.3155531 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.389949 electrons x Angstroem Tr[quadrupol] -14395.338066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004449 eV added-field ion interaction 13.740191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68184E+00 rms(broyden)= 0.68184E+00 rms(prec ) = 0.78716E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9249 6.0898 4.8954 2.4480 1.4233 1.4233 0.8283 0.8283 0.6749 0.6749 0.6658 0.6658 0.5355 0.5355 0.3906 0.3906 0.3916 0.2998 0.1262 0.2542 0.2384 0.2260 0.2087 0.1849 0.1930 0.1884 0.1080 0.0820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.38801298 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402850.54401557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.53958671 PAW double counting = 61960.87680990 -60336.90081603 entropy T*S EENTRO = -0.00758718 eigenvalues EBANDS = -2466.91950108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.87736774 eV energy without entropy = -407.86978056 energy(sigma->0) = -407.87483868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10700 total energy-change (2. order) :-0.6143593E-01 (-0.1600331E-03) number of electron 674.0000009 magnetization 28.3152876 augmentation part 200.0457293 magnetization 18.8110267 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.379040 electrons x Angstroem Tr[quadrupol] -14395.605486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004203 eV added-field ion interaction 13.355802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64960E+00 rms(broyden)= 0.64960E+00 rms(prec ) = 0.74248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9010 5.7911 3.9474 2.3078 1.1268 1.4022 1.4022 0.8483 0.8483 0.6748 0.6748 0.6700 0.6700 0.6243 0.6243 0.3901 0.3901 0.3483 0.1262 0.2562 0.2562 0.3025 0.2571 0.2571 0.2365 0.2275 0.1948 0.1875 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.00386978 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402855.27016571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.44868868 PAW double counting = 61962.68845071 -60338.74842739 entropy T*S EENTRO = -0.00794129 eigenvalues EBANDS = -2461.74342100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.93880367 eV energy without entropy = -407.93086238 energy(sigma->0) = -407.93615657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17787 total energy-change (2. order) :-0.5906266E+00 (-0.2919104E-01) number of electron 674.0000009 magnetization 21.7308702 augmentation part 200.0165936 magnetization 13.6595138 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.158995 electrons x Angstroem Tr[quadrupol] -14399.229174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000740 eV added-field ion interaction 5.602321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50151E+00 rms(broyden)= 0.50150E+00 rms(prec ) = 0.52064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9216 6.8406 2.5679 2.5679 2.1955 1.4103 1.4103 0.8671 0.8671 0.6781 0.6781 0.6784 0.6784 0.6384 0.6384 0.3905 0.3905 0.3868 0.2781 0.2781 0.1262 0.3086 0.2911 0.2714 0.2568 0.2383 0.2274 0.1949 0.1849 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.25385243 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402914.29508590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.83321216 PAW double counting = 61969.19148141 -60345.93350048 entropy T*S EENTRO = -0.01414020 eigenvalues EBANDS = -2394.25539218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.52943023 eV energy without entropy = -408.51529003 energy(sigma->0) = -408.52471683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.6416785E+00 (-0.6135901E-01) number of electron 674.0000009 magnetization 19.1983764 augmentation part 199.8498277 magnetization 13.6817089 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.191553 electrons x Angstroem Tr[quadrupol] -14404.482786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001073 eV added-field ion interaction -3.891940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70858E+00 rms(broyden)= 0.70839E+00 rms(prec ) = 0.77926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9204 6.9863 2.7931 2.7931 2.2179 1.4185 1.4185 0.8841 0.8841 0.6802 0.6802 0.7430 0.7430 0.5502 0.5502 0.4483 0.3901 0.3901 0.2919 0.2919 0.1262 0.3030 0.3030 0.2620 0.2620 0.2389 0.2277 0.1951 0.1849 0.1874 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.75925705 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402995.61243918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.76215558 PAW double counting = 61963.95066154 -60341.61865795 entropy T*S EENTRO = -0.02627607 eigenvalues EBANDS = -2302.79259525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.88775175 eV energy without entropy = -407.86147568 energy(sigma->0) = -407.87899306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17468 total energy-change (2. order) : 0.4703353E+00 (-0.1425624E-01) number of electron 674.0000009 magnetization 19.1933041 augmentation part 199.6960840 magnetization 14.0347862 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.276221 electrons x Angstroem Tr[quadrupol] -14405.983352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002232 eV added-field ion interaction -6.436346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92632E+00 rms(broyden)= 0.92591E+00 rms(prec ) = 0.10597E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8950 7.0262 2.7758 2.7758 2.2082 1.4166 1.4166 0.8839 0.8839 0.6806 0.6806 0.7418 0.7418 0.5579 0.5579 0.4592 0.3900 0.3900 0.2932 0.2932 0.0816 0.1262 0.3046 0.3046 0.2623 0.2623 0.2394 0.2277 0.1849 0.1878 0.1934 0.1981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.21369284 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403005.68776463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.50173539 PAW double counting = 61949.65087631 -60327.69591068 entropy T*S EENTRO = -0.01614393 eigenvalues EBANDS = -2290.07404428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.41741644 eV energy without entropy = -407.40127251 energy(sigma->0) = -407.41203513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11874 total energy-change (2. order) : 0.2526723E+00 (-0.4352994E-03) number of electron 674.0000009 magnetization 17.5700295 augmentation part 199.6919224 magnetization 12.4130322 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.275968 electrons x Angstroem Tr[quadrupol] -14405.959175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002228 eV added-field ion interaction -6.430442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92719E+00 rms(broyden)= 0.92717E+00 rms(prec ) = 0.10609E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8965 7.4661 2.8725 2.8725 2.1675 1.4257 1.4257 0.8953 0.8953 0.6856 0.6856 0.7379 0.7379 0.5042 0.5042 0.5203 0.3889 0.3889 0.3019 0.3019 0.1262 0.3061 0.3061 0.2805 0.2583 0.2408 0.2299 0.2268 0.1948 0.1849 0.1875 0.1849 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.21960136 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403005.91349929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.74807390 PAW double counting = 61949.76336597 -60327.81306523 entropy T*S EENTRO = -0.01635160 eigenvalues EBANDS = -2289.84301183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.16474419 eV energy without entropy = -407.14839259 energy(sigma->0) = -407.15929366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16050 total energy-change (2. order) :-0.3971969E+00 (-0.3270221E-02) number of electron 674.0000009 magnetization 17.5675549 augmentation part 199.5121144 magnetization 13.1976772 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.370034 electrons x Angstroem Tr[quadrupol] -14407.351206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004006 eV added-field ion interaction -8.622315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10129E+01 rms(broyden)= 0.10129E+01 rms(prec ) = 0.11683E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8713 7.4646 2.8826 2.8826 2.1737 1.4243 1.4243 0.8965 0.8965 0.6854 0.6854 0.7363 0.7363 0.5207 0.4999 0.4999 0.3889 0.3889 0.3024 0.3024 0.3052 0.3052 0.1262 0.2793 0.2585 0.2405 0.2280 0.2256 0.1947 0.1849 0.1876 0.1947 0.1947 0.0372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.02595034 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403031.32587085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.58830271 PAW double counting = 61971.43627460 -60349.62876636 entropy T*S EENTRO = -0.01573498 eigenvalues EBANDS = -2262.33223912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.56194111 eV energy without entropy = -407.54620613 energy(sigma->0) = -407.55669612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10807 total energy-change (2. order) : 0.7444075E-02 (-0.9605975E-04) number of electron 674.0000009 magnetization 16.9299489 augmentation part 199.5336803 magnetization 12.5095832 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.367906 electrons x Angstroem Tr[quadrupol] -14407.320799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003960 eV added-field ion interaction -8.572737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10069E+01 rms(broyden)= 0.10069E+01 rms(prec ) = 0.11610E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8790 7.9979 2.9265 2.9265 2.1379 1.4753 1.4753 0.8666 0.8666 0.6845 0.6845 0.7348 0.7348 0.3802 0.3802 0.4899 0.4899 0.4991 0.3909 0.3909 0.2943 0.2943 0.1262 0.3024 0.3024 0.2615 0.2615 0.2392 0.2274 0.1949 0.1849 0.1875 0.1885 0.1885 0.1001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.07557444 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403030.77244759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.58236364 PAW double counting = 61970.77580131 -60348.96630150 entropy T*S EENTRO = -0.01512068 eigenvalues EBANDS = -2262.92450919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.55449703 eV energy without entropy = -407.53937635 energy(sigma->0) = -407.54945681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14025 total energy-change (2. order) :-0.3519296E+00 (-0.7499048E-03) number of electron 674.0000009 magnetization 16.0700191 augmentation part 199.3435814 magnetization 12.3571071 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.409191 electrons x Angstroem Tr[quadrupol] -14407.763798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004898 eV added-field ion interaction -9.534728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10499E+01 rms(broyden)= 0.10498E+01 rms(prec ) = 0.12040E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8870 8.2630 3.0474 3.0474 2.1537 1.4775 1.4775 0.8814 0.8814 0.6822 0.6822 0.5411 0.5411 0.7102 0.7102 0.5673 0.5673 0.4780 0.3902 0.3902 0.2740 0.2740 0.1262 0.3097 0.3097 0.2618 0.2618 0.2416 0.2353 0.2269 0.1948 0.1849 0.1875 0.2032 0.2032 0.0629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.11264465 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403040.65468685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.31235804 PAW double counting = 61981.38581116 -60359.56159399 entropy T*S EENTRO = -0.01721990 eigenvalues EBANDS = -2252.17388227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.90642662 eV energy without entropy = -407.88920672 energy(sigma->0) = -407.90068666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15381 total energy-change (2. order) :-0.3778119E+00 (-0.1280680E-02) number of electron 674.0000009 magnetization 12.2725897 augmentation part 199.4818146 magnetization 8.5831091 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.419389 electrons x Angstroem Tr[quadrupol] -14407.980051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005146 eV added-field ion interaction -9.772348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99000E+00 rms(broyden)= 0.98993E+00 rms(prec ) = 0.11319E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9285 8.8798 3.4335 3.4335 2.1198 1.4658 1.4658 0.7763 0.7763 0.8972 0.8972 0.7742 0.7742 0.6777 0.6777 0.5951 0.5951 0.5145 0.3896 0.3896 0.2782 0.2782 0.2328 0.2328 0.1262 0.3176 0.3176 0.2922 0.2558 0.2370 0.2273 0.2330 0.2330 0.1849 0.1875 0.1948 0.0654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.87477774 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403042.40575514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.90470687 PAW double counting = 61979.29959173 -60357.37660665 entropy T*S EENTRO = -0.01631907 eigenvalues EBANDS = -2250.25477649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.28423848 eV energy without entropy = -408.26791941 energy(sigma->0) = -408.27879879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17865 total energy-change (2. order) :-0.1016616E+01 (-0.1266639E-01) number of electron 674.0000009 magnetization 6.3679801 augmentation part 199.5874029 magnetization 3.7435166 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.466661 electrons x Angstroem Tr[quadrupol] -14409.285329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006371 eV added-field ion interaction -10.873852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10130E+01 rms(broyden)= 0.10129E+01 rms(prec ) = 0.11659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9880 10.8099 3.6415 3.6415 1.9133 1.4736 1.4736 0.8851 0.8851 0.9876 0.9876 0.8520 0.8520 0.6752 0.6752 0.5757 0.5757 0.5641 0.3903 0.3903 0.3891 0.3634 0.2393 0.2393 0.2712 0.2712 0.1262 0.2928 0.2928 0.1849 0.1875 0.1948 0.2509 0.2509 0.2408 0.2277 0.2175 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.77204841 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403054.52253607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.99703583 PAW double counting = 62039.50799135 -60417.65973422 entropy T*S EENTRO = 0.00209681 eigenvalues EBANDS = -2237.08789883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.30085418 eV energy without entropy = -409.30295099 energy(sigma->0) = -409.30155311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1453867E+01 (-0.2969081E-01) number of electron 674.0000009 magnetization 5.2651368 augmentation part 200.0011288 magnetization 4.7030966 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.525866 electrons x Angstroem Tr[quadrupol] -14411.212299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008090 eV added-field ion interaction -10.684431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10082E+01 rms(broyden)= 0.10073E+01 rms(prec ) = 0.11857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9947 12.2717 3.3008 3.3008 1.7979 1.6203 1.6203 1.0504 1.0504 0.8502 0.8502 0.8023 0.8023 0.6780 0.6780 0.5714 0.5714 0.4791 0.4791 0.3903 0.3903 0.4094 0.2376 0.2376 0.2707 0.2707 0.1262 0.3301 0.2995 0.2536 0.2536 0.2536 0.2365 0.2272 0.1849 0.1875 0.1948 0.2057 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.95974990 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403066.41405695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.81811139 PAW double counting = 62159.93718408 -60538.73966474 entropy T*S EENTRO = 0.00690232 eigenvalues EBANDS = -2225.01308981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.75472127 eV energy without entropy = -410.76162359 energy(sigma->0) = -410.75702204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16998 total energy-change (2. order) :-0.6330811E+00 (-0.4425717E-02) number of electron 674.0000009 magnetization 5.4511764 augmentation part 199.9833886 magnetization 5.0339457 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.611115 electrons x Angstroem Tr[quadrupol] -14412.315532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010926 eV added-field ion interaction -12.416516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97859E+00 rms(broyden)= 0.97857E+00 rms(prec ) = 0.11756E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9962 13.0107 3.1212 3.1212 1.8369 1.7140 1.7140 0.8392 0.8392 1.0178 1.0178 0.7006 0.7006 0.7300 0.7300 0.6058 0.6058 0.5522 0.5522 0.5192 0.3901 0.3901 0.2370 0.2370 0.2716 0.2716 0.1262 0.3328 0.3097 0.2736 0.2736 0.2505 0.2505 0.2386 0.2275 0.1849 0.1875 0.1948 0.2097 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.22482927 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403079.03910851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.18806813 PAW double counting = 62149.29645973 -60528.51064435 entropy T*S EENTRO = 0.00545160 eigenvalues EBANDS = -2210.24300073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.38780233 eV energy without entropy = -411.39325393 energy(sigma->0) = -411.38961953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16673 total energy-change (2. order) :-0.3797725E+00 (-0.3225466E-02) number of electron 674.0000009 magnetization 5.9227803 augmentation part 199.6337813 magnetization 4.6734985 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.663799 electrons x Angstroem Tr[quadrupol] -14412.819732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012891 eV added-field ion interaction -13.486937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10427E+01 rms(broyden)= 0.10420E+01 rms(prec ) = 0.12514E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0121 13.8328 3.1722 3.1722 1.9304 1.7667 1.7667 0.8497 0.8497 0.9408 0.9408 0.8307 0.8307 0.6684 0.6684 0.6657 0.6657 0.6444 0.5898 0.5898 0.3897 0.3897 0.2368 0.2368 0.2734 0.2734 0.3264 0.3264 0.1262 0.2705 0.2705 0.2470 0.2470 0.2346 0.2346 0.2257 0.1948 0.1849 0.1875 0.0653 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.15244334 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403084.86437145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.87257002 PAW double counting = 62107.70312376 -60487.05734262 entropy T*S EENTRO = 0.01466656 eigenvalues EBANDS = -2203.27880697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.76757483 eV energy without entropy = -411.78224138 energy(sigma->0) = -411.77246368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16575 total energy-change (2. order) :-0.2471994E+00 (-0.2648549E-02) number of electron 674.0000009 magnetization 4.7522169 augmentation part 199.7434618 magnetization 3.6667352 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.628368 electrons x Angstroem Tr[quadrupol] -14412.044596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011551 eV added-field ion interaction -12.767056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90862E+00 rms(broyden)= 0.90861E+00 rms(prec ) = 0.11061E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0651 15.6794 3.2111 3.2111 1.9520 1.8891 1.8891 1.1172 1.1172 0.8433 0.8433 0.9463 0.9463 0.6755 0.6755 0.6448 0.6448 0.6382 0.6382 0.5005 0.3898 0.3898 0.3892 0.3892 0.2371 0.2371 0.2728 0.2728 0.3432 0.1262 0.2920 0.2752 0.2532 0.2532 0.2382 0.2277 0.2176 0.1948 0.1849 0.1875 0.0653 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.87366410 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403066.75239668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.39707433 PAW double counting = 62077.94491567 -60457.16383714 entropy T*S EENTRO = 0.00816038 eigenvalues EBANDS = -2222.01249744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.01477425 eV energy without entropy = -412.02293463 energy(sigma->0) = -412.01749438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17448 total energy-change (2. order) :-0.9315986E+00 (-0.5252369E-02) number of electron 674.0000009 magnetization 3.9572588 augmentation part 200.0623716 magnetization 3.6518098 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.626382 electrons x Angstroem Tr[quadrupol] -14411.830063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011478 eV added-field ion interaction -12.726699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84750E+00 rms(broyden)= 0.84686E+00 rms(prec ) = 0.10606E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0884 16.9859 3.1892 3.1892 1.9898 1.9898 1.9205 1.2268 1.2268 0.8519 0.8519 1.0056 1.0056 0.6778 0.6778 0.6356 0.6356 0.6476 0.6476 0.4585 0.4585 0.3899 0.3899 0.2370 0.2370 0.2729 0.2729 0.1262 0.3313 0.3313 0.2957 0.2866 0.2866 0.2505 0.2505 0.2392 0.2277 0.1948 0.1875 0.1849 0.2148 0.0653 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.91409362 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403046.34302289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28856158 PAW double counting = 62047.08356790 -60426.32840367 entropy T*S EENTRO = 0.00568010 eigenvalues EBANDS = -2242.25699199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.94637282 eV energy without entropy = -412.95205292 energy(sigma->0) = -412.94826618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17150 total energy-change (2. order) :-0.6745878E+00 (-0.4500577E-02) number of electron 674.0000009 magnetization 3.5936338 augmentation part 199.9229402 magnetization 3.0180444 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.658963 electrons x Angstroem Tr[quadrupol] -14411.984464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012703 eV added-field ion interaction -13.388665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81895E+00 rms(broyden)= 0.81881E+00 rms(prec ) = 0.10438E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1218 18.4778 3.1631 3.1631 2.0827 2.0827 1.8257 1.3581 1.3581 1.0892 1.0892 0.8481 0.8481 0.6798 0.6798 0.7089 0.7089 0.6153 0.6153 0.4962 0.4962 0.3895 0.3895 0.4125 0.2370 0.2370 0.2731 0.2731 0.1262 0.3358 0.3358 0.3003 0.3003 0.2571 0.2571 0.2486 0.2394 0.2274 0.1948 0.1875 0.1849 0.2128 0.0653 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.25090243 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -403032.91457435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41787390 PAW double counting = 61997.29938801 -60376.74937573 entropy T*S EENTRO = 0.00154584 eigenvalues EBANDS = -2254.61686330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.62096066 eV energy without entropy = -413.62250650 energy(sigma->0) = -413.62147594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16767 total energy-change (2. order) :-0.4845254E+00 (-0.3055036E-02) number of electron 674.0000009 magnetization 2.4525271 augmentation part 200.1580322 magnetization 2.3049170 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.597568 electrons x Angstroem Tr[quadrupol] -14410.598836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010447 eV added-field ion interaction -13.924178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72785E+00 rms(broyden)= 0.72762E+00 rms(prec ) = 0.92449E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1654 20.6630 3.0324 3.0324 2.2590 2.2590 1.8052 1.3594 1.3594 1.2009 1.2009 0.8470 0.8470 0.6812 0.6812 0.7290 0.7290 0.6273 0.6273 0.6264 0.5123 0.5123 0.3897 0.3897 0.2370 0.2370 0.2730 0.2730 0.1262 0.3422 0.3167 0.3167 0.0653 0.2837 0.2837 0.2558 0.2558 0.2344 0.2344 0.2269 0.1849 0.1875 0.1948 0.2084 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.71764651 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402994.58888316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59412962 PAW double counting = 61975.18594879 -60354.73216024 entropy T*S EENTRO = 0.00205586 eigenvalues EBANDS = -2291.97436600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.10548608 eV energy without entropy = -414.10754194 energy(sigma->0) = -414.10617136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16027 total energy-change (2. order) :-0.3940323E+00 (-0.1925058E-02) number of electron 674.0000009 magnetization 3.6430080 augmentation part 200.1891392 magnetization 3.6936696 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.581815 electrons x Angstroem Tr[quadrupol] -14410.159940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009903 eV added-field ion interaction -13.557115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69793E+00 rms(broyden)= 0.69792E+00 rms(prec ) = 0.89245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1053 18.7406 2.6769 2.6769 2.2050 2.2050 1.3916 0.8813 0.8813 1.0636 1.0636 0.7735 0.7735 0.5995 0.5995 0.2699 0.2699 0.5672 0.5672 0.5611 0.5611 0.4615 0.0659 0.2292 0.2292 0.3789 0.1253 0.3253 0.3253 0.2829 0.2829 0.2884 0.1678 0.1855 0.1855 0.1942 0.2401 0.2401 0.2104 0.2288 0.2346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.08525276 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402975.45354053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.00588955 PAW double counting = 61950.03583286 -60329.68236707 entropy T*S EENTRO = 0.00171792 eigenvalues EBANDS = -2311.18244637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.49951833 eV energy without entropy = -414.50123625 energy(sigma->0) = -414.50009097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17566 total energy-change (2. order) :-0.2537032E+00 (-0.6866139E-02) number of electron 674.0000009 magnetization 2.4172118 augmentation part 200.2358290 magnetization 2.1359489 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.382335 electrons x Angstroem Tr[quadrupol] -14407.183846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004276 eV added-field ion interaction -8.908946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57096E+00 rms(broyden)= 0.57096E+00 rms(prec ) = 0.70615E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1313 20.1518 2.6425 2.6425 2.3460 2.3460 1.4043 0.8931 0.8931 1.0747 1.0747 0.6282 0.6282 0.6483 0.6483 0.6889 0.6889 0.2818 0.2818 0.5666 0.5666 0.5857 0.0663 0.2325 0.2325 0.3828 0.1188 0.3263 0.3263 0.2953 0.2953 0.2969 0.1678 0.2499 0.2499 0.1852 0.1912 0.1912 0.2041 0.2377 0.2285 0.2241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.73904825 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402909.52225926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32945097 PAW double counting = 61947.45242288 -60327.24033427 entropy T*S EENTRO = 0.00318896 eigenvalues EBANDS = -2381.20488159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75322153 eV energy without entropy = -414.75641049 energy(sigma->0) = -414.75428451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14634 total energy-change (2. order) :-0.2060214E+00 (-0.7472846E-03) number of electron 674.0000009 magnetization 1.7014877 augmentation part 200.2540474 magnetization 1.6497387 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.387125 electrons x Angstroem Tr[quadrupol] -14407.215471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004384 eV added-field ion interaction -9.020558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55501E+00 rms(broyden)= 0.55501E+00 rms(prec ) = 0.69148E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1364 20.7763 2.6529 2.6529 2.4117 2.4117 1.2988 0.8979 0.8979 1.0837 1.0837 0.9195 0.7591 0.7591 0.6154 0.6154 0.6360 0.5393 0.5393 0.2762 0.2762 0.5057 0.0659 0.3762 0.3762 0.2302 0.2302 0.1192 0.3671 0.3160 0.3160 0.2742 0.2742 0.2930 0.1675 0.2388 0.2388 0.2285 0.2312 0.2100 0.1825 0.1892 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.62732870 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402906.50837901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09223671 PAW double counting = 61956.99480885 -60336.90061115 entropy T*S EENTRO = 0.00154496 eigenvalues EBANDS = -2383.95631449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95924290 eV energy without entropy = -414.96078786 energy(sigma->0) = -414.95975789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12762 total energy-change (2. order) :-0.1307174E+00 (-0.3073041E-03) number of electron 674.0000009 magnetization 1.3548859 augmentation part 200.2638566 magnetization 1.4346105 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.383990 electrons x Angstroem Tr[quadrupol] -14407.040599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004314 eV added-field ion interaction -8.947510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52811E+00 rms(broyden)= 0.52811E+00 rms(prec ) = 0.65825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1303 20.9278 2.7100 2.7100 2.4437 2.4437 0.8995 0.8995 1.0896 1.0896 1.1523 1.1523 0.7925 0.7925 0.5976 0.5976 0.3358 0.3358 0.6200 0.5273 0.5273 0.5037 0.4232 0.4232 0.0666 0.2423 0.2423 0.3774 0.0988 0.3176 0.3176 0.2787 0.2787 0.2940 0.1667 0.1883 0.1883 0.1833 0.1977 0.2455 0.2332 0.2332 0.2276 0.2320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.70044756 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402901.18763124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.91544078 PAW double counting = 61948.64397741 -60328.53544635 entropy T*S EENTRO = 0.00184201 eigenvalues EBANDS = -2389.31873303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.08996032 eV energy without entropy = -415.09180233 energy(sigma->0) = -415.09057432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12036 total energy-change (2. order) :-0.7566240E-01 (-0.2103521E-03) number of electron 674.0000009 magnetization 1.3761580 augmentation part 200.2629149 magnetization 1.5158494 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.375502 electrons x Angstroem Tr[quadrupol] -14406.740120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004125 eV added-field ion interaction -8.749724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49450E+00 rms(broyden)= 0.49450E+00 rms(prec ) = 0.61600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1359 20.9634 2.7252 2.7252 2.4393 2.4393 1.2068 1.2068 1.3478 0.8304 0.8304 1.1036 0.9286 0.9286 0.6514 0.6514 0.5833 0.5833 0.5890 0.5890 0.5365 0.5365 0.3147 0.3147 0.0670 0.2489 0.2489 0.1048 0.3788 0.3187 0.3187 0.2989 0.2880 0.2880 0.1676 0.1837 0.1936 0.1936 0.2012 0.2544 0.2544 0.2428 0.2428 0.2287 0.2318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.89842153 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402894.80692653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.79139066 PAW double counting = 61933.26206604 -60313.05050908 entropy T*S EENTRO = 0.00222710 eigenvalues EBANDS = -2395.95243500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16562272 eV energy without entropy = -415.16784983 energy(sigma->0) = -415.16636509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13256 total energy-change (2. order) :-0.2660277E-01 (-0.3555801E-03) number of electron 674.0000009 magnetization 2.0649351 augmentation part 200.2585753 magnetization 2.1815054 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.360493 electrons x Angstroem Tr[quadrupol] -14406.218943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003802 eV added-field ion interaction -8.400001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44147E+00 rms(broyden)= 0.44147E+00 rms(prec ) = 0.54708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0284 15.1429 2.0263 2.0263 2.1901 2.1901 2.0665 1.4254 1.4254 1.0888 0.9029 0.9029 0.4594 0.4594 0.7123 0.7123 0.6092 0.5656 0.5656 0.4499 0.4499 0.4458 0.1462 0.1462 0.0618 0.3959 0.3199 0.3199 0.2946 0.2760 0.2760 0.1656 0.1711 0.1878 0.1878 0.1978 0.2198 0.2198 0.2482 0.2482 0.2347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.24846824 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402885.26576102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.69553775 PAW double counting = 61912.11188881 -60291.73086543 entropy T*S EENTRO = 0.00222891 eigenvalues EBANDS = -2405.94386529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.19222549 eV energy without entropy = -415.19445440 energy(sigma->0) = -415.19296846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15323 total energy-change (2. order) : 0.7273358E-01 (-0.9574736E-03) number of electron 674.0000009 magnetization 2.3222294 augmentation part 200.2464106 magnetization 2.2580913 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.312840 electrons x Angstroem Tr[quadrupol] -14405.089254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002863 eV added-field ion interaction -7.289617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35067E+00 rms(broyden)= 0.35067E+00 rms(prec ) = 0.42399E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0318 14.8228 2.6021 2.6021 2.4083 2.0070 2.0070 1.3803 1.3803 1.0692 0.4404 0.4404 0.8169 0.8169 0.8016 0.8016 0.6458 0.6458 0.5087 0.5087 0.4496 0.4496 0.4493 0.0619 0.1546 0.1546 0.3676 0.3157 0.1669 0.1676 0.1845 0.1845 0.2798 0.2798 0.2911 0.2804 0.1971 0.2195 0.2195 0.2463 0.2463 0.2328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.35979063 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402866.97486048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67247681 PAW double counting = 61892.36195701 -60271.72246842 entropy T*S EENTRO = 0.00193967 eigenvalues EBANDS = -2425.50846969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.11949192 eV energy without entropy = -415.12143159 energy(sigma->0) = -415.12013847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12912 total energy-change (2. order) :-0.1923079E-01 (-0.2738010E-03) number of electron 674.0000009 magnetization 2.3712804 augmentation part 200.2447755 magnetization 2.2179479 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.288233 electrons x Angstroem Tr[quadrupol] -14404.539054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002430 eV added-field ion interaction -6.716224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31561E+00 rms(broyden)= 0.31561E+00 rms(prec ) = 0.37473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0436 15.1454 2.7997 2.7997 2.1737 2.1737 2.3493 1.2580 1.2580 1.2006 0.9250 0.9250 0.8301 0.8301 0.4327 0.4327 0.6561 0.6561 0.4526 0.4526 0.5024 0.5024 0.4901 0.0619 0.1609 0.1609 0.3989 0.3144 0.3060 0.2737 0.2737 0.2892 0.2892 0.1664 0.1722 0.1803 0.2039 0.2039 0.1973 0.2463 0.2193 0.2374 0.2290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.93361682 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402857.58999339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62859273 PAW double counting = 61895.30817810 -60274.61149469 entropy T*S EENTRO = 0.00193631 eigenvalues EBANDS = -2435.49970112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13872271 eV energy without entropy = -415.14065902 energy(sigma->0) = -415.13936815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12420 total energy-change (2. order) :-0.3728498E-01 (-0.2526480E-03) number of electron 674.0000009 magnetization 1.5234557 augmentation part 200.2403934 magnetization 1.3263507 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.260827 electrons x Angstroem Tr[quadrupol] -14404.150954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001990 eV added-field ion interaction -6.077640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29969E+00 rms(broyden)= 0.29969E+00 rms(prec ) = 0.35957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0870 16.0215 3.1259 3.1259 2.4652 2.4652 1.8526 1.8526 1.2442 1.2442 0.4839 0.4839 0.8343 0.8343 0.8696 0.8696 0.7475 0.7475 0.5231 0.5231 0.5771 0.4504 0.4504 0.4680 0.0618 0.1516 0.1516 0.3512 0.1488 0.3116 0.3116 0.2832 0.2832 0.1664 0.2865 0.1893 0.1893 0.2023 0.2023 0.2544 0.2485 0.2185 0.2372 0.2312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.57264036 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402851.91441554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.60655440 PAW double counting = 61906.40091790 -60285.69974593 entropy T*S EENTRO = 0.00175293 eigenvalues EBANDS = -2441.83385436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.17600769 eV energy without entropy = -415.17776062 energy(sigma->0) = -415.17659200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14544 total energy-change (2. order) :-0.2675499E+00 (-0.8374262E-03) number of electron 674.0000009 magnetization 0.8539885 augmentation part 200.2408962 magnetization 0.7647211 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.238339 electrons x Angstroem Tr[quadrupol] -14403.629192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001662 eV added-field ion interaction -4.131402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26158E+00 rms(broyden)= 0.26158E+00 rms(prec ) = 0.32085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0869 16.0353 3.2971 3.2971 2.5161 2.5161 1.9050 1.9050 1.2498 1.2498 0.4978 0.4978 0.7906 0.7906 0.8495 0.8495 0.7746 0.7746 0.6200 0.6200 0.5049 0.5049 0.4441 0.4441 0.4656 0.0623 0.1445 0.1445 0.3469 0.1437 0.3082 0.3082 0.2862 0.2823 0.2823 0.1663 0.1904 0.1904 0.1903 0.1958 0.2521 0.2288 0.2288 0.2380 0.2334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.51920679 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402840.17139944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31613914 PAW double counting = 61897.17214867 -60276.40273025 entropy T*S EENTRO = 0.00132538 eigenvalues EBANDS = -2455.56839044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44355761 eV energy without entropy = -415.44488299 energy(sigma->0) = -415.44399940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14248 total energy-change (2. order) :-0.2468347E+00 (-0.6147996E-03) number of electron 674.0000009 magnetization 0.5931492 augmentation part 200.2408809 magnetization 0.6223786 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.239900 electrons x Angstroem Tr[quadrupol] -14403.230410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001684 eV added-field ion interaction -3.442694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20377E+00 rms(broyden)= 0.20377E+00 rms(prec ) = 0.24353E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9677 10.3313 3.2909 3.2909 2.3479 2.3479 2.0051 1.3068 1.3068 0.9360 0.9360 0.7884 0.7884 0.4585 0.4585 0.7209 0.7209 0.4781 0.4781 0.4880 0.4880 0.4543 0.0608 0.1418 0.1418 0.3721 0.3382 0.3186 0.1578 0.1663 0.1842 0.1842 0.2922 0.2722 0.2722 0.2039 0.2471 0.2471 0.2331 0.2331 0.2181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.20789333 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402831.25517166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01115102 PAW double counting = 61876.28800413 -60255.37663262 entropy T*S EENTRO = 0.00146249 eigenvalues EBANDS = -2465.25724157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69039235 eV energy without entropy = -415.69185484 energy(sigma->0) = -415.69087985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15556 total energy-change (2. order) :-0.4213932E+00 (-0.1196400E-02) number of electron 674.0000009 magnetization 0.6197378 augmentation part 200.2303383 magnetization 0.6825731 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.223129 electrons x Angstroem Tr[quadrupol] -14402.199591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001457 eV added-field ion interaction -4.533492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12169E+00 rms(broyden)= 0.12169E+00 rms(prec ) = 0.12923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9797 9.6591 5.5637 2.8197 2.3256 2.3256 1.8663 1.2708 1.2708 0.9729 0.9729 0.8466 0.8466 0.4336 0.4336 0.7179 0.7179 0.4756 0.4756 0.5006 0.5006 0.4526 0.4526 0.0604 0.1478 0.1478 0.3542 0.3271 0.3111 0.2871 0.2754 0.2754 0.1648 0.1648 0.1799 0.1987 0.1987 0.2118 0.2333 0.2333 0.2486 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.11732231 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402814.61330714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52955224 PAW double counting = 61853.19949978 -60232.03306974 entropy T*S EENTRO = 0.00104436 eigenvalues EBANDS = -2481.00296989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11178555 eV energy without entropy = -416.11282991 energy(sigma->0) = -416.11213367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14857 total energy-change (2. order) :-0.2535105E+00 (-0.7709297E-03) number of electron 674.0000009 magnetization 0.6756489 augmentation part 200.2234204 magnetization 0.7071041 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.191693 electrons x Angstroem Tr[quadrupol] -14401.170816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001075 eV added-field ion interaction -6.182513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10610E+00 rms(broyden)= 0.10610E+00 rms(prec ) = 0.11208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9827 9.4488 6.2168 2.3344 2.3344 2.6254 2.1250 1.2758 1.2758 0.8729 0.8729 0.9523 0.9523 0.4377 0.4377 0.7032 0.7032 0.6040 0.6040 0.4792 0.4792 0.4848 0.4848 0.0608 0.1441 0.1441 0.3808 0.3430 0.3181 0.1590 0.1661 0.1821 0.1821 0.3013 0.2727 0.2727 0.2739 0.2100 0.2100 0.2286 0.2286 0.2447 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.46868253 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402798.91723116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24365464 PAW double counting = 61840.54998280 -60219.18879366 entropy T*S EENTRO = 0.00045790 eigenvalues EBANDS = -2495.21219158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36529600 eV energy without entropy = -416.36575390 energy(sigma->0) = -416.36544863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12366 total energy-change (2. order) :-0.7665545E-01 (-0.2456703E-03) number of electron 674.0000009 magnetization 0.1026935 augmentation part 200.2172008 magnetization 0.1106138 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.183438 electrons x Angstroem Tr[quadrupol] -14400.920227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000984 eV added-field ion interaction -7.010901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10110E+00 rms(broyden)= 0.10110E+00 rms(prec ) = 0.10743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0060 10.2272 6.0508 2.3313 2.3313 2.7247 2.3516 1.2779 1.2779 1.0128 1.0128 0.8852 0.8852 0.9818 0.4487 0.4487 0.7596 0.7596 0.6154 0.4859 0.4859 0.4898 0.4898 0.4714 0.0596 0.1379 0.1379 0.3520 0.3217 0.1587 0.1683 0.1738 0.1913 0.1913 0.3015 0.2897 0.2752 0.2752 0.2172 0.2172 0.2501 0.2501 0.2410 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.64038576 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402795.54904821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17100556 PAW double counting = 61843.46316837 -60222.06810269 entropy T*S EENTRO = 0.00035101 eigenvalues EBANDS = -2497.78985378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44195145 eV energy without entropy = -416.44230246 energy(sigma->0) = -416.44206845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13256 total energy-change (2. order) :-0.1505833E+00 (-0.6122519E-03) number of electron 674.0000009 magnetization -0.3428073 augmentation part 200.2150638 magnetization -0.2240402 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.209588 electrons x Angstroem Tr[quadrupol] -14400.981744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001285 eV added-field ion interaction -8.635670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93442E-01 rms(broyden)= 0.93442E-01 rms(prec ) = 0.10676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0460 9.8355 8.0418 2.7074 2.7074 2.3326 2.3326 1.3538 1.3538 1.2504 1.0140 1.0140 0.8683 0.8683 0.4524 0.4524 0.7677 0.7677 0.6543 0.4734 0.4734 0.5239 0.5056 0.5056 0.0600 0.1412 0.1412 0.3677 0.3406 0.3212 0.1572 0.1690 0.1690 0.1901 0.1901 0.2969 0.2746 0.2746 0.2793 0.2062 0.2140 0.2360 0.2398 0.2471 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.01531584 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402797.06492244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01980907 PAW double counting = 61845.31752918 -60223.91721389 entropy T*S EENTRO = 0.00036075 eigenvalues EBANDS = -2494.65355577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59253472 eV energy without entropy = -416.59289546 energy(sigma->0) = -416.59265496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13521 total energy-change (2. order) :-0.1384611E+00 (-0.6064894E-03) number of electron 674.0000009 magnetization -0.4880803 augmentation part 200.2049515 magnetization -0.2977984 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.229204 electrons x Angstroem Tr[quadrupol] -14401.001708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001537 eV added-field ion interaction -9.443921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86133E-01 rms(broyden)= 0.86133E-01 rms(prec ) = 0.10384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9341 8.0751 6.0166 2.5939 2.0660 2.0660 1.4777 1.4777 1.0255 1.0255 0.4164 0.4164 0.7070 0.7070 0.7829 0.7829 0.8020 0.6137 0.6137 0.4276 0.4276 0.3772 0.3772 0.0574 0.1458 0.1458 0.3947 0.1280 0.3577 0.3095 0.1687 0.1782 0.1898 0.2741 0.2741 0.2773 0.2141 0.2490 0.2490 0.2372 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.20681253 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402798.43657706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90602866 PAW double counting = 61850.44467154 -60229.00499887 entropy T*S EENTRO = 0.00064981 eigenvalues EBANDS = -2492.53772496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73099582 eV energy without entropy = -416.73164563 energy(sigma->0) = -416.73121242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11655 total energy-change (2. order) :-0.5061534E-01 (-0.1523944E-03) number of electron 674.0000009 magnetization -0.3224099 augmentation part 200.1992874 magnetization -0.1200520 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.233880 electrons x Angstroem Tr[quadrupol] -14400.910906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001600 eV added-field ion interaction -9.636570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94966E-01 rms(broyden)= 0.94966E-01 rms(prec ) = 0.11542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9673 9.2198 6.3556 2.0568 2.0568 2.1869 2.1869 1.4387 1.0019 1.0019 0.4059 0.4059 0.7372 0.7372 0.7758 0.7758 0.7798 0.6240 0.6240 0.5994 0.0582 0.1420 0.1420 0.4269 0.4269 0.4005 0.4005 0.1258 0.4058 0.1684 0.1776 0.1871 0.3185 0.3008 0.2147 0.2766 0.2766 0.2709 0.2368 0.2368 0.2486 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.01410086 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402797.92979464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86138517 PAW double counting = 61847.33066663 -60225.84292296 entropy T*S EENTRO = 0.00064823 eigenvalues EBANDS = -2492.90583700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78161116 eV energy without entropy = -416.78225939 energy(sigma->0) = -416.78182724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12465 total energy-change (2. order) :-0.1100742E+00 (-0.2678390E-03) number of electron 674.0000009 magnetization -0.3470672 augmentation part 200.1921598 magnetization -0.1942656 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.239391 electrons x Angstroem Tr[quadrupol] -14400.846682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001677 eV added-field ion interaction -8.435161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10856E+00 rms(broyden)= 0.10856E+00 rms(prec ) = 0.13524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9882 10.0010 6.1989 2.9543 2.0485 2.0485 1.9619 1.3598 1.0074 1.0074 0.3728 0.3728 0.7610 0.7610 0.8951 0.8951 0.7808 0.7808 0.6111 0.6111 0.4624 0.4624 0.1377 0.1377 0.0587 0.4056 0.4056 0.4074 0.1372 0.3421 0.1680 0.1784 0.1870 0.3008 0.2097 0.2921 0.2717 0.2717 0.2666 0.2551 0.2361 0.2361 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.21543327 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402797.04984165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76340497 PAW double counting = 61847.03445754 -60225.48941576 entropy T*S EENTRO = 0.00021881 eigenvalues EBANDS = -2495.05608505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89168533 eV energy without entropy = -416.89190414 energy(sigma->0) = -416.89175827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12271 total energy-change (2. order) :-0.1092879E+00 (-0.2346200E-03) number of electron 674.0000009 magnetization -0.2571528 augmentation part 200.1898878 magnetization -0.1163097 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.263677 electrons x Angstroem Tr[quadrupol] -14401.066657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002034 eV added-field ion interaction -9.290898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10036E+00 rms(broyden)= 0.10036E+00 rms(prec ) = 0.12610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9907 9.7925 6.5353 3.3675 2.0059 2.0059 1.9429 1.1848 1.1848 1.0279 1.0279 1.0687 0.3950 0.3950 0.7222 0.7222 0.7797 0.7797 0.6086 0.6086 0.4777 0.4777 0.1653 0.1653 0.0589 0.4214 0.4214 0.1135 0.3719 0.3719 0.1679 0.1784 0.1869 0.3085 0.3085 0.2060 0.2795 0.2795 0.2248 0.2361 0.2443 0.2443 0.2670 0.2670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.35933889 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402802.10756433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66527718 PAW double counting = 61851.21500964 -60229.69829433 entropy T*S EENTRO = 0.00023409 eigenvalues EBANDS = -2489.12511687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00097319 eV energy without entropy = -417.00120728 energy(sigma->0) = -417.00105122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10946 total energy-change (2. order) :-0.2544015E-01 (-0.4885893E-04) number of electron 674.0000009 magnetization -0.2343562 augmentation part 200.1897337 magnetization -0.1204548 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.275869 electrons x Angstroem Tr[quadrupol] -14401.246306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002226 eV added-field ion interaction -9.720463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86508E-01 rms(broyden)= 0.86508E-01 rms(prec ) = 0.10811E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9900 9.7420 6.5151 3.3874 2.1078 2.1078 1.8653 1.4411 1.4411 1.0061 1.0061 1.1448 0.4504 0.4504 0.7756 0.7756 0.6374 0.6374 0.5601 0.5601 0.5872 0.5872 0.4346 0.4346 0.0593 0.1680 0.1680 0.1077 0.3599 0.3599 0.3573 0.1708 0.1728 0.1728 0.1858 0.3033 0.2344 0.2374 0.2374 0.2481 0.2481 0.2833 0.2833 0.2713 0.2736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.92958149 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402805.66901908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64191762 PAW double counting = 61852.74757684 -60231.26155224 entropy T*S EENTRO = 0.00011297 eigenvalues EBANDS = -2485.10517346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02641333 eV energy without entropy = -417.02652630 energy(sigma->0) = -417.02645099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10457 total energy-change (2. order) :-0.1299794E-01 (-0.2530646E-04) number of electron 674.0000009 magnetization -0.1537918 augmentation part 200.1914303 magnetization -0.0533178 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.284293 electrons x Angstroem Tr[quadrupol] -14401.428230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002364 eV added-field ion interaction -9.169099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76146E-01 rms(broyden)= 0.76146E-01 rms(prec ) = 0.94447E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9913 9.2697 6.6435 2.7324 1.7046 1.7046 1.8967 1.4373 1.4373 1.3113 0.3796 0.3796 0.7420 0.7420 0.7687 0.7263 0.7263 0.6373 0.6373 0.5730 0.0580 0.1552 0.1552 0.4111 0.4111 0.1408 0.3800 0.1652 0.1676 0.1736 0.1999 0.3232 0.3232 0.3064 0.3064 0.2162 0.2760 0.2760 0.2662 0.2423 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.48080767 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402807.97038008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62691111 PAW double counting = 61853.10599960 -60231.64901373 entropy T*S EENTRO = 0.00018114 eigenvalues EBANDS = -2483.32405953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03941128 eV energy without entropy = -417.03959242 energy(sigma->0) = -417.03947166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10558 total energy-change (2. order) : 0.1071561E-01 (-0.1891253E-04) number of electron 674.0000009 magnetization -0.0599405 augmentation part 200.1926018 magnetization 0.0234063 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.286417 electrons x Angstroem Tr[quadrupol] -14401.495895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002400 eV added-field ion interaction -9.237594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69975E-01 rms(broyden)= 0.69975E-01 rms(prec ) = 0.86244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0200 8.8967 6.6438 4.0549 2.1041 1.9442 1.9442 1.4716 1.4716 1.2905 0.3731 0.3731 0.7764 0.7764 0.8103 0.7216 0.7216 0.6856 0.6856 0.5799 0.0578 0.1348 0.1348 0.4164 0.3904 0.3904 0.3484 0.3484 0.1564 0.1727 0.1727 0.1738 0.1995 0.2170 0.2968 0.2968 0.2812 0.2812 0.2417 0.2576 0.2576 0.2673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.41227661 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402808.82639733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63214408 PAW double counting = 61852.08109818 -60230.63410585 entropy T*S EENTRO = 0.00018566 eigenvalues EBANDS = -2482.38403957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02869567 eV energy without entropy = -417.02888133 energy(sigma->0) = -417.02875756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12721 total energy-change (2. order) :-0.1879755E-01 (-0.7217175E-04) number of electron 674.0000009 magnetization 0.0074531 augmentation part 200.1927495 magnetization 0.0595270 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.300840 electrons x Angstroem Tr[quadrupol] -14401.605669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002648 eV added-field ion interaction -11.497933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51233E-01 rms(broyden)= 0.51233E-01 rms(prec ) = 0.63623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0471 7.3047 7.3047 6.3381 2.0362 1.9470 1.9470 1.5876 1.5876 1.2971 0.4097 0.4097 0.7614 0.7614 0.8061 0.7432 0.7432 0.7073 0.7073 0.6495 0.5032 0.0626 0.0760 0.1705 0.1705 0.3873 0.3873 0.3603 0.3603 0.3639 0.1669 0.1728 0.1774 0.1976 0.2996 0.2996 0.2232 0.2449 0.2449 0.2414 0.2750 0.2750 0.2672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.15169014 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402812.81406110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61619297 PAW double counting = 61856.68589738 -60235.28480427 entropy T*S EENTRO = 0.00022497 eigenvalues EBANDS = -2476.09277585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04749321 eV energy without entropy = -417.04771818 energy(sigma->0) = -417.04756820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11914 total energy-change (2. order) :-0.3295168E-02 (-0.4471258E-04) number of electron 674.0000009 magnetization 0.0083027 augmentation part 200.1938529 magnetization 0.0375371 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.311556 electrons x Angstroem Tr[quadrupol] -14401.750966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002840 eV added-field ion interaction -12.837058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31646E-01 rms(broyden)= 0.31645E-01 rms(prec ) = 0.38222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0725 7.8942 7.8942 6.5992 1.9232 1.9232 1.8967 1.7428 1.7428 1.3323 0.4175 0.4175 0.7381 0.7381 0.8809 0.7524 0.7227 0.7227 0.7131 0.7131 0.5563 0.0634 0.0748 0.1779 0.1779 0.3965 0.3965 0.3636 0.3636 0.3756 0.1678 0.1738 0.1738 0.3297 0.1956 0.2958 0.2958 0.2240 0.2441 0.2441 0.2403 0.2760 0.2760 0.2679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.81237352 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402816.15306149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61183261 PAW double counting = 61859.70815058 -60238.35186694 entropy T*S EENTRO = 0.00030059 eigenvalues EBANDS = -2471.36865979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05078838 eV energy without entropy = -417.05108897 energy(sigma->0) = -417.05088858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11823 total energy-change (2. order) :-0.4254374E-02 (-0.4403074E-04) number of electron 674.0000009 magnetization -0.0281861 augmentation part 200.1954534 magnetization -0.0049432 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.323933 electrons x Angstroem Tr[quadrupol] -14401.820995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003070 eV added-field ion interaction -16.246528 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17139E-01 rms(broyden)= 0.17138E-01 rms(prec ) = 0.19769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1071 8.5373 8.5373 6.6363 1.8992 1.8992 2.0563 2.0563 1.5204 1.5204 1.0434 0.4320 0.4320 0.7275 0.7275 0.8653 0.7701 0.7386 0.7386 0.6323 0.6323 0.5581 0.4828 0.0524 0.1685 0.1685 0.0794 0.3844 0.3664 0.3664 0.3577 0.1669 0.1669 0.1790 0.1968 0.2044 0.2833 0.2833 0.2993 0.2993 0.2257 0.2399 0.2489 0.2647 0.2677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.40267264 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402819.70925246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60443694 PAW double counting = 61862.16694978 -60240.85813739 entropy T*S EENTRO = 0.00043827 eigenvalues EBANDS = -2464.35229308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05504276 eV energy without entropy = -417.05548103 energy(sigma->0) = -417.05518885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11364 total energy-change (2. order) :-0.2014383E-01 (-0.3122776E-04) number of electron 674.0000009 magnetization -0.0099188 augmentation part 200.1957559 magnetization 0.0144582 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.335522 electrons x Angstroem Tr[quadrupol] -14401.891188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003293 eV added-field ion interaction -17.828829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15399E-01 rms(broyden)= 0.15398E-01 rms(prec ) = 0.18445E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9025 8.2925 4.1836 2.2269 1.6916 1.6916 1.4789 1.4789 1.3422 1.0431 1.0431 1.0500 1.0500 0.7544 0.7544 0.6083 0.6083 0.2203 0.2203 0.5803 0.5369 0.5369 0.0645 0.4338 0.1044 0.3684 0.3473 0.1655 0.1709 0.1776 0.1913 0.2177 0.2219 0.3105 0.3084 0.2876 0.2876 0.2472 0.2472 0.2853 0.2724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.82014862 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402822.13716645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57825788 PAW double counting = 61862.63993425 -60241.35220584 entropy T*S EENTRO = 0.00051904 eigenvalues EBANDS = -2460.31481663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07518659 eV energy without entropy = -417.07570562 energy(sigma->0) = -417.07535960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9606 total energy-change (2. order) :-0.7406343E-02 (-0.1171520E-04) number of electron 674.0000009 magnetization -0.0166668 augmentation part 200.1942887 magnetization 0.0015052 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.340229 electrons x Angstroem Tr[quadrupol] -14401.897551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003386 eV added-field ion interaction -18.078903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13316E-01 rms(broyden)= 0.13316E-01 rms(prec ) = 0.15828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9214 8.6850 4.4957 2.5850 1.7181 1.7181 1.3180 1.3180 1.4295 1.4295 1.1051 0.9221 0.9221 0.7952 0.7952 0.6469 0.6469 0.6734 0.2143 0.2143 0.0651 0.5457 0.4889 0.4889 0.1038 0.3679 0.3636 0.3636 0.1656 0.1688 0.1762 0.1808 0.2182 0.2182 0.3035 0.3035 0.2901 0.2901 0.2467 0.2467 0.2708 0.2766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.56998190 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402822.82445757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56876862 PAW double counting = 61862.54566856 -60241.25080924 entropy T*S EENTRO = 0.00049608 eigenvalues EBANDS = -2459.38238382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08259293 eV energy without entropy = -417.08308901 energy(sigma->0) = -417.08275829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8927 total energy-change (2. order) :-0.6785961E-02 (-0.7409550E-05) number of electron 674.0000009 magnetization -0.0189900 augmentation part 200.1936483 magnetization -0.0033205 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.344711 electrons x Angstroem Tr[quadrupol] -14401.915500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003476 eV added-field ion interaction -18.317113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12388E-01 rms(broyden)= 0.12388E-01 rms(prec ) = 0.14648E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9425 8.9830 4.7484 2.7649 1.5866 1.5866 1.7496 1.7496 1.4618 1.4618 1.1309 0.8353 0.8353 0.8182 0.8182 0.7509 0.6760 0.6760 0.2085 0.2085 0.5639 0.5001 0.5001 0.0807 0.0807 0.3988 0.3727 0.3426 0.3426 0.3034 0.3034 0.2885 0.2885 0.2749 0.2732 0.2197 0.2197 0.2481 0.2445 0.1656 0.1798 0.1715 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.33168122 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402823.46449523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55781654 PAW double counting = 61862.64221140 -60241.34911384 entropy T*S EENTRO = 0.00048156 eigenvalues EBANDS = -2458.49810309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08937889 eV energy without entropy = -417.08986045 energy(sigma->0) = -417.08953941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8256 total energy-change (2. order) :-0.4412205E-02 (-0.4777224E-05) number of electron 674.0000009 magnetization -0.0412689 augmentation part 200.1924252 magnetization -0.0276624 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.349249 electrons x Angstroem Tr[quadrupol] -14401.942195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003568 eV added-field ion interaction -18.558217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11367E-01 rms(broyden)= 0.11367E-01 rms(prec ) = 0.13496E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9617 9.4995 4.7518 3.0500 1.6728 1.6728 1.7361 1.7361 1.5188 1.5188 1.1322 0.8339 0.8339 0.9318 0.8045 0.8045 0.6764 0.6764 0.2095 0.2095 0.6342 0.0801 0.0801 0.5630 0.4819 0.4819 0.3921 0.3643 0.1656 0.1686 0.1743 0.1793 0.2185 0.2185 0.3037 0.3037 0.3183 0.3183 0.2994 0.2994 0.2451 0.2451 0.2707 0.2763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.09048540 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402824.40298214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55166522 PAW double counting = 61863.02766147 -60241.73426006 entropy T*S EENTRO = 0.00047654 eigenvalues EBANDS = -2457.31698008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09379110 eV energy without entropy = -417.09426764 energy(sigma->0) = -417.09394994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8344 total energy-change (2. order) :-0.3841294E-02 (-0.6553803E-05) number of electron 674.0000009 magnetization -0.0478969 augmentation part 200.1911819 magnetization -0.0320552 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.357208 electrons x Angstroem Tr[quadrupol] -14401.494911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003733 eV added-field ion interaction -28.573087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10606E-01 rms(broyden)= 0.10606E-01 rms(prec ) = 0.12406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9759 9.7404 4.8544 3.4238 1.9405 1.6234 1.6234 1.7160 1.7160 1.2420 1.2420 0.8607 0.8607 1.0096 0.8513 0.8513 0.7035 0.6565 0.6565 0.1966 0.1966 0.0795 0.0795 0.5922 0.4959 0.4959 0.4709 0.3612 0.3612 0.3639 0.1655 0.1788 0.1697 0.1726 0.2202 0.2202 0.2979 0.2979 0.3114 0.2999 0.2999 0.2763 0.2708 0.2469 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.07545124 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402825.56189711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54550285 PAW double counting = 61862.82409895 -60241.52869862 entropy T*S EENTRO = 0.00046427 eigenvalues EBANDS = -2446.14269650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09763239 eV energy without entropy = -417.09809666 energy(sigma->0) = -417.09778715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7665 total energy-change (2. order) :-0.1865545E-02 (-0.3827001E-05) number of electron 674.0000009 magnetization 0.0130324 augmentation part 200.1903237 magnetization 0.0285770 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.361876 electrons x Angstroem Tr[quadrupol] -14401.302038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003831 eV added-field ion interaction -33.265288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98935E-02 rms(broyden)= 0.98934E-02 rms(prec ) = 0.11590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9037 6.7208 3.7831 3.1884 1.8149 1.8149 1.6652 1.5369 1.2926 1.2926 1.1596 1.0192 0.8531 0.8150 0.8150 0.6871 0.6699 0.5531 0.5531 0.5341 0.1078 0.1078 0.1152 0.4418 0.1700 0.1700 0.1776 0.1776 0.3959 0.3816 0.3551 0.3551 0.2264 0.2435 0.2514 0.2514 0.3135 0.3006 0.2979 0.2660 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.38315161 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402826.51145114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54248444 PAW double counting = 61862.63947282 -60241.34322782 entropy T*S EENTRO = 0.00047227 eigenvalues EBANDS = -2440.50054266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09949794 eV energy without entropy = -417.09997021 energy(sigma->0) = -417.09965536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11900 total energy-change (2. order) :-0.2789117E-02 (-0.3443793E-04) number of electron 674.0000009 magnetization 0.0100794 augmentation part 200.1860024 magnetization 0.0097585 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.369921 electrons x Angstroem Tr[quadrupol] -14401.412963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004003 eV added-field ion interaction -32.901088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88122E-02 rms(broyden)= 0.88117E-02 rms(prec ) = 0.10822E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9063 7.0701 3.8609 3.2660 1.8352 1.8352 1.6795 1.5153 1.2979 1.2979 1.1728 1.0414 0.8724 0.8217 0.8217 0.6936 0.6936 0.5437 0.5437 0.5528 0.4759 0.0774 0.4223 0.1320 0.1320 0.3949 0.1699 0.1699 0.1762 0.1762 0.3578 0.3578 0.3254 0.2150 0.3111 0.2979 0.2481 0.2481 0.2460 0.2748 0.2652 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.74717998 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402829.49157227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54100278 PAW double counting = 61863.77925554 -60242.47825826 entropy T*S EENTRO = 0.00043907 eigenvalues EBANDS = -2437.89047643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10228705 eV energy without entropy = -417.10272613 energy(sigma->0) = -417.10243341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8281 total energy-change (2. order) :-0.3619475E-04 (-0.5897886E-05) number of electron 674.0000009 magnetization 0.0105300 augmentation part 200.1859154 magnetization 0.0074957 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.374617 electrons x Angstroem Tr[quadrupol] -14401.481219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004106 eV added-field ion interaction -32.201060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70322E-02 rms(broyden)= 0.70320E-02 rms(prec ) = 0.83919E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9169 7.2271 3.9007 3.2380 1.9166 1.9166 1.6969 1.5271 1.3918 1.3918 1.2097 1.0596 0.8798 0.8543 0.8543 0.8094 0.6896 0.6872 0.5280 0.5280 0.5296 0.4507 0.0775 0.4180 0.1163 0.3837 0.1529 0.1741 0.1741 0.1710 0.1710 0.3597 0.2128 0.3391 0.3216 0.3146 0.2978 0.2418 0.2484 0.2484 0.2602 0.2661 0.2749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.44710509 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402830.03145941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53849684 PAW double counting = 61863.31056827 -60242.01007312 entropy T*S EENTRO = 0.00046457 eigenvalues EBANDS = -2438.04756803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10232325 eV energy without entropy = -417.10278781 energy(sigma->0) = -417.10247810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7613 total energy-change (2. order) :-0.2045971E-03 (-0.4301082E-05) number of electron 674.0000009 magnetization 0.0096819 augmentation part 200.1850755 magnetization 0.0054404 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.379664 electrons x Angstroem Tr[quadrupol] -14401.559546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004217 eV added-field ion interaction -31.502090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62605E-02 rms(broyden)= 0.62603E-02 rms(prec ) = 0.72447E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9203 7.3219 3.8464 3.2365 2.1165 1.7574 1.7574 1.5245 1.5245 1.5194 1.2109 1.0608 0.9707 0.8775 0.8406 0.8406 0.7896 0.6725 0.0497 0.5716 0.5462 0.5024 0.5024 0.4805 0.1150 0.4064 0.1569 0.1738 0.1738 0.1711 0.1711 0.3595 0.3392 0.3392 0.2084 0.3137 0.3028 0.2484 0.2484 0.2446 0.2793 0.2607 0.2698 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.14596429 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402831.07154763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53605506 PAW double counting = 61862.93720048 -60241.63685743 entropy T*S EENTRO = 0.00044498 eigenvalues EBANDS = -2437.70393015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10252785 eV energy without entropy = -417.10297283 energy(sigma->0) = -417.10267617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7828 total energy-change (2. order) : 0.9593835E-04 (-0.4419429E-05) number of electron 674.0000009 magnetization 0.0109109 augmentation part 200.1843644 magnetization 0.0064573 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.383912 electrons x Angstroem Tr[quadrupol] -14401.647583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004312 eV added-field ion interaction -30.709152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55170E-02 rms(broyden)= 0.55168E-02 rms(prec ) = 0.63684E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9295 7.4022 3.8221 3.3405 2.5347 1.6984 1.6984 1.5913 1.5913 1.4912 1.1824 1.1824 1.0444 0.9134 0.8555 0.8555 0.8074 0.6694 0.6694 0.0548 0.5444 0.5012 0.5012 0.4934 0.1238 0.4237 0.3981 0.1511 0.1739 0.1739 0.1705 0.1705 0.2083 0.3518 0.3518 0.3287 0.3058 0.3058 0.2459 0.2459 0.2445 0.2845 0.2729 0.2589 0.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.93880750 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402832.14677745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53457147 PAW double counting = 61862.72475368 -60241.42546380 entropy T*S EENTRO = 0.00044575 eigenvalues EBANDS = -2437.41891160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10243191 eV energy without entropy = -417.10287766 energy(sigma->0) = -417.10258049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6729 total energy-change (2. order) : 0.2036616E-03 (-0.1517646E-05) number of electron 674.0000009 magnetization 0.0121350 augmentation part 200.1837993 magnetization 0.0073483 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.386618 electrons x Angstroem Tr[quadrupol] -14401.789531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004373 eV added-field ion interaction -28.618516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49837E-02 rms(broyden)= 0.49835E-02 rms(prec ) = 0.57074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8597 5.1637 3.1948 2.8421 1.6957 1.6957 1.6340 1.6340 1.3666 1.2897 1.1574 1.0706 0.9391 0.8254 0.8254 0.7547 0.7364 0.6552 0.0603 0.5890 0.5066 0.4913 0.4913 0.1456 0.1731 0.1731 0.1816 0.3754 0.3754 0.2237 0.3269 0.3178 0.3178 0.2409 0.2988 0.2947 0.2800 0.2523 0.2652 0.2652 0.2602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.02938167 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402832.92821976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53391444 PAW double counting = 61862.55129862 -60241.25227986 entropy T*S EENTRO = 0.00044576 eigenvalues EBANDS = -2438.72691165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10222825 eV energy without entropy = -417.10267401 energy(sigma->0) = -417.10237683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13052 total energy-change (2. order) : 0.7021138E-02 (-0.8704750E-04) number of electron 674.0000009 magnetization 0.0186754 augmentation part 200.1792285 magnetization 0.0151672 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.407332 electrons x Angstroem Tr[quadrupol] -14402.339910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004854 eV added-field ion interaction -22.859922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21961E-02 rms(broyden)= 0.21913E-02 rms(prec ) = 0.23001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8567 5.1590 3.2146 2.8569 1.7803 1.7803 1.6126 1.6126 1.3919 1.3108 1.1677 1.0703 0.9775 0.8443 0.8443 0.7412 0.7412 0.6934 0.0560 0.5859 0.5029 0.5029 0.4995 0.4253 0.1456 0.1728 0.1728 0.1817 0.3778 0.3684 0.2233 0.3222 0.3178 0.3178 0.2414 0.2985 0.2916 0.2799 0.2520 0.2654 0.2654 0.2593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.78749509 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402838.81254206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53499138 PAW double counting = 61861.23690419 -60239.93821272 entropy T*S EENTRO = 0.00042442 eigenvalues EBANDS = -2438.59440995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09520711 eV energy without entropy = -417.09563153 energy(sigma->0) = -417.09534858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7036 total energy-change (2. order) :-0.1911960E-02 (-0.1591035E-05) number of electron 674.0000009 magnetization 0.0093846 augmentation part 200.1795825 magnetization 0.0042295 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.405818 electrons x Angstroem Tr[quadrupol] -14402.510414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004818 eV added-field ion interaction -19.142564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18341E-02 rms(broyden)= 0.18337E-02 rms(prec ) = 0.20649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8726 5.0831 3.1696 3.1696 2.4033 1.6477 1.6477 1.5038 1.4678 1.4678 1.1686 1.0544 1.0544 0.8724 0.8205 0.7782 0.7782 0.7314 0.0596 0.6191 0.5866 0.4972 0.4972 0.4994 0.1463 0.1726 0.1738 0.1815 0.3809 0.3733 0.2188 0.2424 0.2424 0.3324 0.2607 0.2698 0.2698 0.2825 0.2888 0.2888 0.3139 0.3139 0.3191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.50488919 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402838.34859842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53318038 PAW double counting = 61861.26118901 -60239.96106314 entropy T*S EENTRO = 0.00043879 eigenvalues EBANDS = -2442.77729741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09711907 eV energy without entropy = -417.09755786 energy(sigma->0) = -417.09726533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7789 total energy-change (2. order) :-0.2164928E-02 (-0.4240193E-05) number of electron 674.0000009 magnetization 0.0026288 augmentation part 200.1792264 magnetization -0.0010970 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.408614 electrons x Angstroem Tr[quadrupol] -14402.724195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004885 eV added-field ion interaction -15.617013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17151E-02 rms(broyden)= 0.17147E-02 rms(prec ) = 0.20970E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8946 5.2842 3.5910 3.5338 2.5393 1.6692 1.6692 1.5572 1.5572 1.4515 1.1922 1.0791 1.0635 0.8749 0.8168 0.8168 0.7828 0.7395 0.6379 0.0614 0.5872 0.5068 0.5068 0.5028 0.1458 0.1727 0.1727 0.1809 0.4003 0.3753 0.3723 0.2196 0.3350 0.3256 0.2361 0.2439 0.3123 0.3099 0.2903 0.2788 0.2788 0.2661 0.2661 0.2632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.03037357 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402838.89277541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53046647 PAW double counting = 61861.22611052 -60239.92489077 entropy T*S EENTRO = 0.00044414 eigenvalues EBANDS = -2445.75915505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09928400 eV energy without entropy = -417.09972814 energy(sigma->0) = -417.09943204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7376 total energy-change (2. order) :-0.1245744E-02 (-0.2291996E-05) number of electron 674.0000009 magnetization -0.0026888 augmentation part 200.1794685 magnetization -0.0036363 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.408437 electrons x Angstroem Tr[quadrupol] -14402.862955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004880 eV added-field ion interaction -13.172997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11366E-02 rms(broyden)= 0.11361E-02 rms(prec ) = 0.13011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9270 5.2316 5.2316 3.3687 2.5565 1.6382 1.6382 1.6579 1.6579 1.4361 1.2281 1.0783 1.0783 0.9151 0.8594 0.8594 0.7582 0.7582 0.7421 0.0600 0.6151 0.5876 0.5018 0.5018 0.4985 0.1448 0.1721 0.1749 0.1749 0.2018 0.3836 0.3682 0.2204 0.3423 0.3327 0.3327 0.2460 0.2460 0.2602 0.2666 0.2773 0.2773 0.2885 0.3068 0.3145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.47439353 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402839.03322720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53015529 PAW double counting = 61861.33050079 -60240.02943345 entropy T*S EENTRO = 0.00043287 eigenvalues EBANDS = -2448.06349411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10052974 eV energy without entropy = -417.10096261 energy(sigma->0) = -417.10067403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7340 total energy-change (2. order) :-0.1003719E-02 (-0.2363050E-05) number of electron 674.0000009 magnetization -0.0034319 augmentation part 200.1793539 magnetization -0.0035603 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.409903 electrons x Angstroem Tr[quadrupol] -14402.947738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004915 eV added-field ion interaction -11.997307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88097E-03 rms(broyden)= 0.88036E-03 rms(prec ) = 0.95502E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8896 5.9136 3.1398 3.1398 1.8198 1.8198 1.4319 1.4319 1.2724 1.2724 1.1321 0.9146 0.9146 0.8639 0.8639 0.8028 0.8028 0.0589 0.6649 0.6649 0.5580 0.5229 0.5229 0.4167 0.1724 0.1770 0.1804 0.1962 0.3849 0.3712 0.2321 0.3366 0.3240 0.3240 0.2505 0.2559 0.2647 0.2791 0.2865 0.3018 0.3018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.65004844 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402839.45899329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52881825 PAW double counting = 61861.18434053 -60239.88246284 entropy T*S EENTRO = 0.00043949 eigenvalues EBANDS = -2448.81386658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10153346 eV energy without entropy = -417.10197295 energy(sigma->0) = -417.10167996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6684 total energy-change (2. order) :-0.5588625E-03 (-0.1452305E-05) number of electron 674.0000009 magnetization -0.0066255 augmentation part 200.1791585 magnetization -0.0070578 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.410939 electrons x Angstroem Tr[quadrupol] -14402.960209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004940 eV added-field ion interaction -12.027607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72140E-03 rms(broyden)= 0.72065E-03 rms(prec ) = 0.78314E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9094 6.7957 3.2009 3.2009 1.7972 1.7972 1.4748 1.4320 1.4320 1.2497 1.2497 0.9520 0.9520 0.8527 0.8527 0.8178 0.8178 0.0591 0.6676 0.6676 0.5495 0.5254 0.5254 0.4811 0.3893 0.1726 0.1769 0.1804 0.1937 0.3713 0.2266 0.3364 0.3271 0.3271 0.2488 0.2555 0.2660 0.3099 0.2773 0.3009 0.2878 0.2878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.61972339 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402839.71083625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52780043 PAW double counting = 61861.12887073 -60239.82641745 entropy T*S EENTRO = 0.00044087 eigenvalues EBANDS = -2448.53181658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10209232 eV energy without entropy = -417.10253319 energy(sigma->0) = -417.10223928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5616 total energy-change (2. order) :-0.2723700E-03 (-0.6441420E-06) number of electron 674.0000009 magnetization -0.0059917 augmentation part 200.1791200 magnetization -0.0056696 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.411217 electrons x Angstroem Tr[quadrupol] -14402.968265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004947 eV added-field ion interaction -12.035753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46102E-03 rms(broyden)= 0.45991E-03 rms(prec ) = 0.50662E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9283 7.4981 3.2229 3.2229 1.8070 1.7888 1.7888 1.4709 1.4709 1.2534 1.2534 1.0050 0.9377 0.8551 0.8551 0.8115 0.8115 0.0592 0.7212 0.6624 0.6624 0.5556 0.5158 0.5158 0.1714 0.1752 0.1826 0.1894 0.3919 0.2100 0.3758 0.3641 0.2418 0.3348 0.3256 0.3256 0.2555 0.2650 0.2650 0.2786 0.2872 0.3036 0.3004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.61157081 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402839.85411095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52761852 PAW double counting = 61861.07733400 -60239.77460930 entropy T*S EENTRO = 0.00043949 eigenvalues EBANDS = -2448.38074980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10236469 eV energy without entropy = -417.10280418 energy(sigma->0) = -417.10251119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5577 total energy-change (2. order) :-0.2535854E-03 (-0.6165208E-06) number of electron 674.0000009 magnetization -0.0037347 augmentation part 200.1790711 magnetization -0.0034522 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.411261 electrons x Angstroem Tr[quadrupol] -14402.972956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004948 eV added-field ion interaction -12.037054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30785E-03 rms(broyden)= 0.30621E-03 rms(prec ) = 0.33120E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9452 7.9706 3.2246 3.2246 2.0922 1.7610 1.7610 1.7609 1.4330 1.2735 1.2735 1.0587 0.9193 0.9193 0.8741 0.8391 0.8008 0.8008 0.0574 0.6633 0.6633 0.5481 0.5481 0.5341 0.4330 0.1713 0.1751 0.1831 0.1837 0.3936 0.2099 0.3712 0.2409 0.3503 0.3319 0.3243 0.3243 0.2550 0.2640 0.2640 0.3004 0.3004 0.2868 0.2797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.61026907 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402839.94425505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52759324 PAW double counting = 61861.06835121 -60239.76546252 entropy T*S EENTRO = 0.00043942 eigenvalues EBANDS = -2448.28969618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10261828 eV energy without entropy = -417.10305769 energy(sigma->0) = -417.10276475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4880 total energy-change (2. order) :-0.1722298E-03 (-0.3450597E-06) number of electron 674.0000009 magnetization -0.0032628 augmentation part 200.1790417 magnetization -0.0031395 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.411323 electrons x Angstroem Tr[quadrupol] -14402.976054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004950 eV added-field ion interaction -12.038869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48157E-03 rms(broyden)= 0.48051E-03 rms(prec ) = 0.65132E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9661 8.7996 3.2168 3.2168 2.4608 1.8427 1.7471 1.7471 1.4453 1.2727 1.2727 1.0458 0.9549 0.9549 0.8439 0.8439 0.8440 0.8440 0.0429 0.6593 0.6593 0.6341 0.5702 0.5203 0.5203 0.3986 0.1718 0.1832 0.1776 0.1790 0.2101 0.3712 0.3647 0.2420 0.3349 0.3275 0.3275 0.2546 0.2641 0.2641 0.3154 0.2786 0.2861 0.2995 0.2967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.60845280 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402840.01287768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52767879 PAW double counting = 61861.07096991 -60239.76827269 entropy T*S EENTRO = 0.00043777 eigenvalues EBANDS = -2448.21932195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10279051 eV energy without entropy = -417.10322828 energy(sigma->0) = -417.10293643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4269 total energy-change (2. order) :-0.7648817E-04 (-0.1873321E-06) number of electron 674.0000009 magnetization -0.0025155 augmentation part 200.1790352 magnetization -0.0023048 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.411361 electrons x Angstroem Tr[quadrupol] -14402.979750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004950 eV added-field ion interaction -12.039981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26955E-03 rms(broyden)= 0.26769E-03 rms(prec ) = 0.36594E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9802 9.2838 3.2929 2.9076 2.5327 1.8411 1.5488 1.5488 1.3260 1.1902 0.9647 0.9647 0.8981 0.8981 0.8870 0.8166 0.6498 0.0474 0.5768 0.5567 0.5411 0.4601 0.4601 0.1775 0.1775 0.1843 0.1906 0.2115 0.3876 0.3732 0.3655 0.3443 0.2575 0.2626 0.2626 0.2740 0.2869 0.2998 0.3101 0.3241 0.3255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.60733907 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402840.08439142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52771586 PAW double counting = 61861.05222325 -60239.74966062 entropy T*S EENTRO = 0.00043829 eigenvalues EBANDS = -2448.14667394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10286699 eV energy without entropy = -417.10330528 energy(sigma->0) = -417.10301309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3913 total energy-change (2. order) :-0.4350761E-04 (-0.1224878E-06) number of electron 674.0000009 magnetization -0.0017266 augmentation part 200.1790526 magnetization -0.0015571 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.411328 electrons x Angstroem Tr[quadrupol] -14402.981286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004950 eV added-field ion interaction -12.039019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13040E-03 rms(broyden)= 0.12652E-03 rms(prec ) = 0.15136E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9870 9.3233 3.3046 3.3046 2.5184 1.8214 1.7030 1.4744 1.4744 1.1938 0.9774 0.9774 0.9280 0.9280 0.8864 0.8446 0.6575 0.0563 0.6108 0.5621 0.5621 0.4928 0.4928 0.1774 0.1774 0.1824 0.1903 0.2115 0.3871 0.3742 0.3723 0.3576 0.2570 0.2630 0.2630 0.2734 0.3448 0.2854 0.3017 0.3088 0.3214 0.3254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.60830245 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402840.11188888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52765406 PAW double counting = 61861.03817324 -60239.73570282 entropy T*S EENTRO = 0.00043957 eigenvalues EBANDS = -2448.12003068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10291050 eV energy without entropy = -417.10335008 energy(sigma->0) = -417.10305703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.2995467E-04 (-0.7035744E-07) number of electron 674.0000009 magnetization -0.0011947 augmentation part 200.1790612 magnetization -0.0011367 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.411301 electrons x Angstroem Tr[quadrupol] -14402.981515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004949 eV added-field ion interaction -12.038219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87167E-04 rms(broyden)= 0.81261E-04 rms(prec ) = 0.95834E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9947 9.3495 3.5246 3.3592 2.5408 1.8755 1.6874 1.5451 1.5451 1.2011 1.1548 0.9331 0.9331 0.8893 0.8893 0.8748 0.7445 0.6769 0.0568 0.6138 0.5372 0.5372 0.4691 0.4691 0.4004 0.1771 0.1771 0.1812 0.1894 0.2115 0.3732 0.3701 0.3481 0.3459 0.2570 0.2629 0.2629 0.2730 0.2843 0.2998 0.3077 0.3221 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.60910249 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402840.11713169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52755828 PAW double counting = 61861.03744290 -60239.73501885 entropy T*S EENTRO = 0.00043997 eigenvalues EBANDS = -2448.11547610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10294046 eV energy without entropy = -417.10338043 energy(sigma->0) = -417.10308711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3485 total energy-change (2. order) :-0.2362129E-04 (-0.6180468E-07) number of electron 674.0000009 magnetization -0.0006073 augmentation part 200.1790689 magnetization -0.0005510 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.411171 electrons x Angstroem Tr[quadrupol] -14403.479639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004946 eV added-field ion interaction -2.220214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14275E-03 rms(broyden)= 0.13922E-03 rms(prec ) = 0.19261E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0117 9.3499 4.1368 3.3128 2.5484 2.0833 1.7981 1.5901 1.5901 1.2447 1.1671 0.9786 0.9786 0.9056 0.9056 0.8780 0.8402 0.0477 0.6586 0.6287 0.5403 0.5403 0.5496 0.4727 0.4245 0.1772 0.1772 0.1807 0.1893 0.2117 0.3935 0.3725 0.3614 0.2623 0.2594 0.2597 0.2734 0.2844 0.2975 0.3010 0.3472 0.3335 0.3225 0.3272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.42711122 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402840.12725715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52748277 PAW double counting = 61861.03928038 -60239.73684109 entropy T*S EENTRO = 0.00043992 eigenvalues EBANDS = -2457.92332266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10296408 eV energy without entropy = -417.10340400 energy(sigma->0) = -417.10311072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3217 total energy-change (2. order) :-0.1762923E-04 (-0.4440908E-07) number of electron 674.0000009 magnetization -0.0004423 augmentation part 200.1790744 magnetization -0.0004248 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.411261 electrons x Angstroem Tr[quadrupol] -14403.666327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004948 eV added-field ion interaction 1.460430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73257E-04 rms(broyden)= 0.66114E-04 rms(prec ) = 0.90634E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0259 9.3470 4.7896 3.3016 2.5992 2.2689 1.8565 1.5951 1.5951 1.2314 1.2314 0.9817 0.9817 0.9417 0.9181 0.9181 0.8794 0.0421 0.6431 0.6431 0.5881 0.5562 0.5260 0.5260 0.4319 0.4319 0.1772 0.1772 0.1776 0.1900 0.2103 0.3905 0.3714 0.2559 0.2627 0.2627 0.2726 0.2841 0.2966 0.3020 0.3548 0.3487 0.3339 0.3225 0.3254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.10775304 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402840.12192345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52741317 PAW double counting = 61861.05002159 -60239.74754047 entropy T*S EENTRO = 0.00043950 eigenvalues EBANDS = -2461.60928764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10298171 eV energy without entropy = -417.10342121 energy(sigma->0) = -417.10312821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2817 total energy-change (2. order) :-0.7341318E-05 (-0.2322787E-07) number of electron 674.0000009 magnetization -0.0004423 augmentation part 200.1790744 magnetization -0.0004248 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.411367 electrons x Angstroem Tr[quadrupol] -14403.666598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004951 eV added-field ion interaction 1.460807 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.10812722 Ewald energy TEWEN = 352851.73950923 -Hartree energ DENC = -402840.12181109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52737503 PAW double counting = 61861.05861297 -60239.75609980 entropy T*S EENTRO = 0.00043953 eigenvalues EBANDS = -2461.60977546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10298905 eV energy without entropy = -417.10342858 energy(sigma->0) = -417.10313556 -------------------------------------------------------------------------------------------------------- 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 -73.7178 2 -73.7041 3 -73.7177 4 -73.7096 5 -73.7208 6 -73.7157 7 -73.7191 8 -73.7150 9 -73.7140 10 -73.7086 11 -73.7133 12 -73.7045 13 -73.7108 14 -73.6945 15 -73.7187 16 -73.7147 17 -74.2280 18 -74.2424 19 -74.2336 20 -74.2275 21 -74.2188 22 -74.2327 23 -74.2326 24 -74.2472 25 -74.2369 26 -74.2308 27 -74.2248 28 -74.2266 29 -74.2341 30 -74.2328 31 -74.2237 32 -74.2493 33 -74.2879 34 -74.2216 35 -74.2581 36 -74.2352 37 -74.2107 38 -74.2180 39 -74.2252 40 -74.2182 41 -74.2399 42 -74.2297 43 -74.2381 44 -74.2336 45 -74.2209 46 -74.2321 47 -74.2448 48 -74.2188 49 -73.9239 50 -73.6687 51 -73.7417 52 -73.6862 53 -73.7436 54 -73.7119 55 -73.7353 56 -73.7290 57 -73.7038 58 -73.7223 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-0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | 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) -37.71776 E6 (eV) : -19.9425 E8 (eV) : -17.7752 % 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 388549.27510387777.71796************ -415.19111 -41.69687 67.96730 Hartree398820.06567398198.08428************ -251.67798 -26.61461 95.51209 E(xc) -2990.56540 -2991.07538 -3010.37308 -0.56981 -0.04305 -0.12441 Local ************************805456.86459 643.00536 72.02746 -159.41734 n-local 307.25962 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-.351E+01 0.648E-04 -.164E-04 0.134E-02 ----------------------------------------------------------------------------------------------- -.504E+02 0.612E+01 -.849E+01 -.284E-13 -.256E-12 -.955E-11 0.504E+02 -.612E+01 0.875E+01 0.343E-03 -.207E-03 -.267E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00816 6.36905 0.02012 0.005906 0.002619 -0.011004 9.62371 8.76911 0.01229 0.004485 -0.004594 0.001170 8.24012 6.37014 0.02146 -0.003307 -0.004946 -0.030690 6.85158 8.76995 0.01909 -0.001298 0.003012 -0.018166 12.39551 3.96699 0.02263 0.000444 -0.000422 -0.008836 11.01189 1.56607 0.02842 -0.000161 -0.002495 -0.017939 9.62522 3.96789 0.02169 0.000627 -0.006798 -0.020882 2.69767 1.56956 0.02384 -0.002108 -0.003023 0.006093 15.16624 8.76927 0.02225 -0.004542 -0.003477 -0.019089 13.77792 6.36874 0.01738 0.002355 -0.000077 -0.013443 12.39442 8.76762 0.01861 0.000412 -0.002674 -0.005031 5.46572 6.36993 0.01700 -0.008835 -0.005783 -0.034128 8.23819 1.56438 0.02457 -0.004941 -0.007686 -0.013881 6.85325 3.96599 0.01767 -0.003665 -0.003177 -0.014235 5.46435 1.56604 0.02664 0.011000 0.001485 0.008418 4.07925 3.96542 0.02383 0.003343 0.001224 -0.006378 12.39428 7.16473 2.31551 0.011190 0.002402 -0.006753 11.01061 4.76459 2.31645 0.028816 -0.008033 -0.040243 9.62698 7.16677 2.31615 0.002695 0.005852 -0.038552 13.78267 4.76356 2.31588 0.004842 0.006596 -0.026822 11.01119 9.56486 2.31743 0.006471 -0.000955 -0.003261 4.09134 2.36916 2.33565 0.002296 0.006061 -0.014231 8.24338 9.56897 2.31124 0.002624 0.031074 -0.031303 12.40636 2.36632 2.32401 0.015116 0.007232 -0.006494 8.24159 4.76146 2.31070 -0.006269 0.006615 -0.048827 6.85357 7.16603 2.30596 -0.008627 0.004830 -0.045793 5.46943 4.76255 2.30803 -0.002724 0.002203 -0.025376 15.16546 7.16387 2.30828 0.000006 0.001763 -0.025734 9.62578 2.36361 2.31718 0.004249 -0.006243 -0.025418 13.77949 9.56708 2.32093 0.001840 -0.007769 -0.011928 6.85272 2.36525 2.32091 -0.002405 0.006499 -0.007915 16.55465 9.56828 2.31944 0.005426 -0.000058 -0.014811 5.47613 3.16640 4.59042 -0.000011 0.014356 0.041629 4.07866 5.56230 4.55244 -0.001330 0.008024 0.035335 2.70247 3.16186 4.59017 0.027395 0.014349 0.035784 12.39139 5.55773 4.56990 0.027243 -0.000518 0.016340 6.85039 0.76175 4.58374 0.008608 -0.000633 0.009497 11.01121 7.96270 4.57610 -0.000764 0.008688 0.021813 4.08182 0.76119 4.58026 0.016872 0.033648 0.025723 13.78350 7.97015 4.56765 0.003777 0.002841 0.015234 9.63205 5.55708 4.56688 0.008876 0.034046 -0.036267 8.24947 3.15194 4.56486 0.000379 0.019962 -0.049309 6.86204 5.56927 4.54177 0.012304 0.017285 -0.015780 11.02157 3.15082 4.56903 0.022542 -0.009116 -0.011846 8.23799 7.98103 4.55522 0.001736 0.017595 -0.012900 1.31504 0.76603 4.58141 -0.001348 0.022938 0.007596 5.46702 7.97910 4.55724 0.011480 -0.003682 -0.006124 9.62878 0.76327 4.58086 -0.005542 0.005783 0.008789 6.84558 3.96000 6.80954 0.028702 -0.016244 0.063605 5.45828 1.54061 6.89003 0.023676 0.050579 -0.016469 4.05152 3.97312 6.87686 0.046014 0.039752 0.041235 8.24222 1.54749 6.88147 0.002117 0.029482 -0.043424 5.47289 6.39573 6.79817 0.006478 -0.000764 0.000967 15.16641 8.76502 6.88536 -0.002383 0.018657 -0.033107 13.76358 6.37630 6.84432 0.047185 -0.002608 0.004672 12.39339 8.75985 6.88445 0.024871 0.026739 -0.013399 2.69318 1.55448 6.89088 0.006093 0.021856 -0.004158 12.39169 3.95888 6.88571 0.014897 0.011069 -0.036803 11.01435 1.55425 6.88797 -0.006496 0.019902 -0.018706 9.65962 3.95328 6.84342 0.011709 0.040723 -0.088071 9.63045 8.76928 6.88417 -0.008047 0.003765 -0.035255 8.27391 6.40550 6.81715 -0.017538 -0.035547 0.028440 6.85744 8.77253 6.88195 0.015462 0.001690 -0.052347 11.01679 6.36181 6.88576 -0.011051 0.023835 -0.049298 8.17319 3.79890 9.25182 0.168917 -0.240739 -0.167861 8.02987 5.31789 8.94056 -0.749070 -0.800348 -0.082033 5.55244 4.73098 9.41337 -0.239095 0.077523 -0.048016 4.63497 5.97774 9.36248 -0.141073 -0.329585 -0.070366 7.48073 4.46338 9.06585 0.181059 0.837956 -0.067778 4.60278 4.99234 9.35375 0.231921 0.086221 0.238711 8.78838 3.90353 11.23964 -0.299723 0.464165 0.417912 6.59940 5.13753 11.71419 -0.010769 1.053557 -0.020639 7.41373 3.96204 11.72966 0.478671 -1.588459 0.538155 ----------------------------------------------------------------------------------- total drift: -0.000049 0.000306 -0.000959 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8207537620 eV energy without entropy= -454.8211932942 energy(sigma->0) = -454.82090027 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.792 2 0.375 0.213 7.203 7.791 3 0.375 0.215 7.202 7.792 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.202 7.792 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 0.214 7.203 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.203 7.792 15 0.375 0.214 7.201 7.791 16 0.376 0.214 7.202 7.791 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.366 0.273 7.198 7.836 20 0.366 0.274 7.198 7.838 21 0.365 0.272 7.198 7.836 22 0.366 0.273 7.198 7.837 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.196 7.835 25 0.366 0.275 7.198 7.838 26 0.366 0.274 7.199 7.839 27 0.366 0.274 7.199 7.839 28 0.365 0.273 7.198 7.837 29 0.366 0.274 7.198 7.838 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.274 7.195 7.835 33 0.367 0.277 7.188 7.832 34 0.366 0.273 7.200 7.839 35 0.366 0.275 7.192 7.833 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 0.274 7.198 7.839 42 0.367 0.275 7.199 7.841 43 0.368 0.276 7.200 7.843 44 0.366 0.275 7.199 7.840 45 0.366 0.274 7.202 7.842 46 0.366 0.274 7.198 7.838 47 0.367 0.275 7.197 7.839 48 0.365 0.273 7.199 7.838 49 0.360 0.229 7.200 7.789 50 0.374 0.211 7.210 7.795 51 0.360 0.212 7.206 7.778 52 0.375 0.213 7.209 7.797 53 0.375 0.218 7.218 7.812 54 0.375 0.215 7.203 7.793 55 0.377 0.217 7.207 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.376 0.215 7.202 7.793 60 0.377 0.217 7.217 7.811 61 0.377 0.218 7.199 7.794 62 0.383 0.222 7.219 7.823 63 0.376 0.216 7.202 7.794 64 0.376 0.216 7.202 7.795 65 1.166 0.648 0.362 2.175 66 1.106 0.587 0.318 2.011 67 1.163 0.646 0.345 2.154 68 1.166 0.618 0.343 2.127 69 0.148 0.638 0.000 0.787 70 0.148 0.636 0.000 0.784 71 0.155 0.622 0.000 0.778 72 0.155 0.624 0.000 0.780 73 0.522 0.696 0.116 1.333 -------------------------------------------------- tot 29.43 21.36 462.35 513.14 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): 8842.054 User time (sec): 7229.492 System time (sec): 1612.562 Elapsed time (sec): 8849.286 Maximum memory used (kb): 219432. Average memory used (kb): N/A Minor page faults: 353060 Major page faults: 7 Voluntary context switches: 4511