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 2024.09.22 04:55:45 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 15 2.77 3 2.77 11 2.77 1 2.77 8 2.77 4 2.77 23 2.80 19 2.81 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.78 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 10 2.77 6 2.77 8 2.77 1 2.77 20 2.80 18 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 0.661 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 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.82 9 0.911 0.913 0.001- 13 2.77 12 2.77 11 2.77 6 2.77 4 2.77 10 2.77 28 2.79 30 2.80 32 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 9 2.77 15 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 10 2.77 3 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 15 2.77 6 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 2.81 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 12 2.78 10 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 2.75 36 2.76 25 2.77 17 2.77 44 2.77 20 2.77 29 2.77 19 2.77 24 2.78 5 2.80 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 17 2.77 21 2.77 38 2.77 23 2.77 18 2.77 26 2.77 25 2.78 1 2.79 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 18 2.77 22 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 22 2.77 39 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 35 2.76 33 2.76 21 2.77 20 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 2.74 24 2.77 21 2.77 19 2.77 39 2.77 22 2.78 32 2.78 26 2.78 46 2.78 8 2.79 2 2.80 4 2.80 24 0.996 0.246 0.080- 44 2.75 20 2.76 23 2.77 46 2.77 35 2.77 22 2.77 18 2.78 32 2.78 29 2.78 8 2.80 6 2.80 5 2.80 25 0.495 0.496 0.079- 43 2.74 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 27 2.77 19 2.77 28 2.77 23 2.78 25 2.78 3 2.79 4 2.79 12 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 2.77 27 2.78 32 2.78 9 2.79 10 2.79 12 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 31 2.77 48 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 29 2.77 21 2.77 33 2.77 37 2.77 15 2.80 13 2.80 14 2.81 32 0.995 0.997 0.080- 47 2.74 29 2.77 48 2.77 26 2.77 46 2.77 24 2.78 30 2.78 23 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.329 0.330 0.158- 49 2.72 22 2.76 37 2.77 31 2.77 42 2.77 34 2.77 43 2.77 35 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 36 2.77 33 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 44 2.77 46 2.77 34 2.77 39 2.77 24 2.77 36 2.77 33 2.77 51 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.579 0.157- 41 2.76 18 2.76 20 2.77 17 2.77 44 2.77 34 2.77 38 2.77 35 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 38 2.77 33 2.77 42 2.77 30 2.77 21 2.77 31 2.77 48 2.78 52 2.80 56 2.80 50 2.81 38 0.578 0.829 0.158- 17 2.77 19 2.77 21 2.77 37 2.77 41 2.77 39 2.77 40 2.77 45 2.77 36 2.77 56 2.81 61 2.81 64 2.81 39 0.328 0.079 0.158- 45 2.75 22 2.76 46 2.77 37 2.77 35 2.77 38 2.77 21 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 2.82 41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.77 25 2.77 38 2.77 43 2.77 42 2.78 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 25 2.77 37 2.77 44 2.77 33 2.77 41 2.78 43 2.79 60 2.79 52 2.82 43 0.329 0.580 0.156- 25 2.74 26 2.75 27 2.75 41 2.77 33 2.77 53 2.78 45 2.78 49 2.78 34 2.78 47 2.78 42 2.79 62 2.80 44 0.830 0.328 0.157- 24 2.75 46 2.75 48 2.76 29 2.76 60 2.77 35 2.77 36 2.77 18 2.77 42 2.77 41 2.78 58 2.81 59 2.82 45 0.327 0.832 0.157- 23 2.74 62 2.75 46 2.75 39 2.75 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 2.75 45 2.75 47 2.76 39 2.77 35 2.77 24 2.77 48 2.77 32 2.77 23 2.78 63 2.80 57 2.80 59 2.81 47 0.077 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 54 2.81 59 2.81 49 0.411 0.413 0.234- 33 2.72 42 2.77 66 2.78 43 2.78 52 2.79 50 2.79 53 2.79 51 2.80 60 2.82 62 2.84 50 0.412 0.160 0.237- 61 2.74 56 2.76 57 2.76 52 2.78 49 2.79 39 2.80 37 2.81 51 2.81 33 2.82 51 0.158 0.414 0.237- 58 2.74 55 2.77 57 2.77 35 2.78 49 2.80 50 2.81 53 2.81 33 2.81 34 2.82 52 0.663 0.161 0.237- 54 2.76 56 2.76 59 2.77 50 2.78 49 2.79 60 2.79 48 2.80 37 2.80 42 2.82 53 0.160 0.666 0.234- 68 2.73 47 2.74 54 2.75 63 2.75 34 2.77 43 2.78 55 2.79 49 2.79 62 2.80 51 2.81 54 0.911 0.913 0.237- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.81 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 58 2.78 36 2.78 53 2.79 34 2.81 56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.76 64 2.76 52 2.76 54 2.77 37 2.80 38 2.81 40 2.82 57 0.162 0.162 0.237- 63 2.75 61 2.76 50 2.76 59 2.77 51 2.77 58 2.77 46 2.80 35 2.81 39 2.81 58 0.912 0.412 0.237- 60 2.73 51 2.74 64 2.77 59 2.77 57 2.77 55 2.78 35 2.80 44 2.81 36 2.81 59 0.912 0.162 0.237- 60 2.75 63 2.76 57 2.77 54 2.77 58 2.77 52 2.77 46 2.81 48 2.81 44 2.82 60 0.666 0.412 0.235- 58 2.73 59 2.75 44 2.77 64 2.77 41 2.78 42 2.79 52 2.79 49 2.82 62 2.82 61 0.412 0.914 0.237- 62 2.72 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 0.668 0.234- 66 2.39 61 2.72 64 2.74 45 2.75 41 2.76 63 2.76 43 2.80 53 2.80 60 2.82 49 2.84 63 0.161 0.914 0.237- 53 2.75 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 56 2.76 60 2.77 58 2.77 61 2.78 38 2.81 36 2.81 41 2.82 65 0.541 0.397 0.319- 69 0.98 66 1.56 66 0.447 0.554 0.307- 69 1.00 65 1.56 62 2.39 49 2.78 67 0.254 0.494 0.324- 70 0.99 68 1.54 68 0.107 0.623 0.322- 70 0.98 67 1.54 53 2.73 69 0.444 0.466 0.312- 65 0.98 66 1.00 70 0.155 0.522 0.323- 68 0.98 67 0.99 71 0.590 0.404 0.387- 72 0.328 0.534 0.404- 73 0.465 0.410 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) 0.661147120 0.663282260 0.000691510 0.411290120 0.913267620 0.000412820 0.411430040 0.663403350 0.000719330 0.161186850 0.913359660 0.000661850 0.911337670 0.413126600 0.000779680 0.911623920 0.163032450 0.001008950 0.661467260 0.413191200 0.000756280 0.161547260 0.163407610 0.000847260 0.911172160 0.913262610 0.000761010 0.910955230 0.663254680 0.000574150 0.661272120 0.913084980 0.000638970 0.161154650 0.663384040 0.000536900 0.661512390 0.162837340 0.000862350 0.411546820 0.412973090 0.000580540 0.411231540 0.163043680 0.000945940 0.161362440 0.412919210 0.000831910 0.744738690 0.746156340 0.079705730 0.744968770 0.496156500 0.079732490 0.495065040 0.746380860 0.079689560 0.994973130 0.496076250 0.079680730 0.495048070 0.996098950 0.079785580 0.245667710 0.246688090 0.080440430 0.245164650 0.996599800 0.079555050 0.995753990 0.246351730 0.079986310 0.495412070 0.495789440 0.079479210 0.244876530 0.746315270 0.079289360 0.245282540 0.495933220 0.079388390 0.994697320 0.746088640 0.079413740 0.745090810 0.246053650 0.079750170 0.744571060 0.996336470 0.079905940 0.494905150 0.246256120 0.079907040 0.994796320 0.996527540 0.079845750 0.329001760 0.329777080 0.158047020 0.078107960 0.579251710 0.156624650 0.078991710 0.329240970 0.157965840 0.828216800 0.578783900 0.157312080 0.578080490 0.079254210 0.157812810 0.578426880 0.829283030 0.157546140 0.328427490 0.079343880 0.157709370 0.828088800 0.830077070 0.157238340 0.579456960 0.578764460 0.157091450 0.579954820 0.328212560 0.157075340 0.328763270 0.580115170 0.156180440 0.830183840 0.327957960 0.157246450 0.327175740 0.831541140 0.156682180 0.078673830 0.079814120 0.157754410 0.077454100 0.831117930 0.156816660 0.828714070 0.079427900 0.157702300 0.410915850 0.412603920 0.234320850 0.411917480 0.160497380 0.237256530 0.158270840 0.413807730 0.236696410 0.662683950 0.161181160 0.236791080 0.160334200 0.666185860 0.233886380 0.911426930 0.912888360 0.237048220 0.909320210 0.664116830 0.235607140 0.661585920 0.912343230 0.237048040 0.161792970 0.162032810 0.237290440 0.911517610 0.412345190 0.237063680 0.912473630 0.161866920 0.237176990 0.665529350 0.411765040 0.235332380 0.411820920 0.913615470 0.237022740 0.412536110 0.667607750 0.234285710 0.161467690 0.913837040 0.236922760 0.662399790 0.662714610 0.237065000 0.541069940 0.396844920 0.318609380 0.447479370 0.554154240 0.306862230 0.253978120 0.494142390 0.324057670 0.106658390 0.623493720 0.322247640 0.443606840 0.466425740 0.311771930 0.154557020 0.521551500 0.322699460 0.589962710 0.403826140 0.386605420 0.328057570 0.533963510 0.403826780 0.464832770 0.409905650 0.404316130 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) 0.66114712 0.66328226 0.00069151 0.41129012 0.91326762 0.00041282 0.41143004 0.66340335 0.00071933 0.16118685 0.91335966 0.00066185 0.91133767 0.41312660 0.00077968 0.91162392 0.16303245 0.00100895 0.66146726 0.41319120 0.00075628 0.16154726 0.16340761 0.00084726 0.91117216 0.91326261 0.00076101 0.91095523 0.66325468 0.00057415 0.66127212 0.91308498 0.00063897 0.16115465 0.66338404 0.00053690 0.66151239 0.16283734 0.00086235 0.41154682 0.41297309 0.00058054 0.41123154 0.16304368 0.00094594 0.16136244 0.41291921 0.00083191 0.74473869 0.74615634 0.07970573 0.74496877 0.49615650 0.07973249 0.49506504 0.74638086 0.07968956 0.99497313 0.49607625 0.07968073 0.49504807 0.99609895 0.07978558 0.24566771 0.24668809 0.08044043 0.24516465 0.99659980 0.07955505 0.99575399 0.24635173 0.07998631 0.49541207 0.49578944 0.07947921 0.24487653 0.74631527 0.07928936 0.24528254 0.49593322 0.07938839 0.99469732 0.74608864 0.07941374 0.74509081 0.24605365 0.07975017 0.74457106 0.99633647 0.07990594 0.49490515 0.24625612 0.07990704 0.99479632 0.99652754 0.07984575 0.32900176 0.32977708 0.15804702 0.07810796 0.57925171 0.15662465 0.07899171 0.32924097 0.15796584 0.82821680 0.57878390 0.15731208 0.57808049 0.07925421 0.15781281 0.57842688 0.82928303 0.15754614 0.32842749 0.07934388 0.15770937 0.82808880 0.83007707 0.15723834 0.57945696 0.57876446 0.15709145 0.57995482 0.32821256 0.15707534 0.32876327 0.58011517 0.15618044 0.83018384 0.32795796 0.15724645 0.32717574 0.83154114 0.15668218 0.07867383 0.07981412 0.15775441 0.07745410 0.83111793 0.15681666 0.82871407 0.07942790 0.15770230 0.41091585 0.41260392 0.23432085 0.41191748 0.16049738 0.23725653 0.15827084 0.41380773 0.23669641 0.66268395 0.16118116 0.23679108 0.16033420 0.66618586 0.23388638 0.91142693 0.91288836 0.23704822 0.90932021 0.66411683 0.23560714 0.66158592 0.91234323 0.23704804 0.16179297 0.16203281 0.23729044 0.91151761 0.41234519 0.23706368 0.91247363 0.16186692 0.23717699 0.66552935 0.41176504 0.23533238 0.41182092 0.91361547 0.23702274 0.41253611 0.66760775 0.23428571 0.16146769 0.91383704 0.23692276 0.66239979 0.66271461 0.23706500 0.54106994 0.39684492 0.31860938 0.44747937 0.55415424 0.30686223 0.25397812 0.49414239 0.32405767 0.10665839 0.62349372 0.32224764 0.44360684 0.46642574 0.31177193 0.15455702 0.52155150 0.32269946 0.58996271 0.40382614 0.38660542 0.32805757 0.53396351 0.40382678 0.46483277 0.40990565 0.40431613 position of ions in cartesian coordinates (Angst): 11.00694316 6.36852887 0.02009003 9.62258496 8.76877244 0.01199342 8.23902631 6.36969152 0.02089827 6.85022542 8.76965617 0.01922834 12.39405535 3.96665015 0.02265158 11.01084471 1.56536203 0.02931243 9.62412539 3.96727041 0.02197176 2.69690001 1.56896414 0.02461495 15.16469901 8.76872434 0.02210918 13.77638763 6.36826406 0.01668044 12.39309776 8.76701882 0.01856362 5.46414122 6.36950611 0.01559824 8.23680179 1.56348867 0.02505335 6.85207356 3.96517622 0.01686609 5.46310705 1.56546985 0.02748184 4.07800586 3.96465889 0.02416899 12.39312275 7.16424738 2.31564366 11.00981216 4.76386477 2.31642111 9.62626075 7.16640311 2.31517389 13.78114045 4.76309425 2.31491735 11.01037220 9.56408049 2.31796350 4.09119610 2.36858472 2.33698847 8.24271633 9.56888942 2.31126605 12.40546253 2.36535514 2.32379519 8.24096739 4.76034043 2.30906271 6.85208235 7.16577335 2.30354711 5.46860352 4.76172094 2.30642417 15.16401361 7.16359735 2.30716065 9.62473271 2.36249312 2.31693475 13.77812514 9.56636104 2.32146025 6.85207188 2.36443714 2.32149220 16.55340658 9.56819561 2.31971158 5.47571193 3.16636669 4.59164705 4.07702762 5.56170647 4.55032378 2.70090379 3.16121921 4.58928858 12.39081549 5.55721478 4.57029527 6.84846186 0.76096219 4.58484269 11.01004906 7.96239133 4.57709528 4.08108128 0.76182316 4.58183751 13.78242734 7.97001534 4.56815295 9.63273244 5.55702812 4.56388544 8.24933039 3.15134489 4.56341741 6.86080434 5.56999701 4.53741840 11.02218296 3.14890034 4.56838856 8.23697070 7.98407266 4.55199516 1.31469436 0.76633819 4.58314603 5.46598599 7.98000919 4.55590213 9.62817396 0.76262989 4.58163211 6.84303159 3.96163162 6.80758575 5.45659671 1.54102146 6.89287433 4.04865507 3.97319005 6.87660149 8.24060980 1.54758680 6.87935188 5.47057672 6.39640789 6.79496334 15.16544899 8.76513096 6.88682242 13.76303961 6.37654202 6.84495557 12.39246498 8.75989688 6.88681719 2.69200304 1.55576395 6.89385950 12.39171862 3.95914742 6.88727157 11.01380430 1.55417115 6.89056350 9.66125552 3.95357709 6.83697313 9.63039818 8.77211234 6.88608217 8.27459607 6.41006022 6.80656484 6.85598540 8.77423975 6.88317751 11.01768465 6.36307856 6.88730992 8.19867765 3.81032101 9.25637080 8.03308468 5.32073220 8.91508776 5.55508316 4.74452622 9.41465676 4.63881671 5.98649775 9.36207103 7.50383183 4.47840380 9.05772639 4.60475246 5.00769580 9.37519749 8.77944691 3.87735145 11.23181973 6.59714093 5.12687016 11.73214177 7.42584532 3.93572408 11.74635856 -------------------------------------------------------------------------------------------------------- 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 4642 (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) : 0.4223917E+04 (-0.2538499E+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] -14395.605186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005148 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741920 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -403281.63185714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66735324 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00226781 eigenvalues EBANDS = 2467.32012724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.91729583 eV energy without entropy = 4223.91956363 energy(sigma->0) = 4223.91805176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4328376E+04 (-0.3924914E+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] -14395.605186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005148 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741920 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -403281.63185714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66735324 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00341518 eigenvalues EBANDS = -1861.06161135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.45875977 eV energy without entropy = -104.46217495 energy(sigma->0) = -104.45989816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3224933E+03 (-0.3011666E+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] -14395.605186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005148 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741920 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -403281.63185714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66735324 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01125937 eigenvalues EBANDS = -2183.56274499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.95204923 eV energy without entropy = -426.96330859 energy(sigma->0) = -426.95580235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.8496978E+01 (-0.8397948E+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] -14395.605186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005148 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741920 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -403281.63185714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66735324 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01354050 eigenvalues EBANDS = -2192.06200392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.44902702 eV energy without entropy = -435.46256752 energy(sigma->0) = -435.45354052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.2925934E+00 (-0.2918716E+00) number of electron 674.0000009 magnetization 69.8763551 augmentation part 188.3446670 magnetization 53.5932824 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14395.605186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99736E+01 rms(broyden)= 0.99731E+01 rms(prec ) = 0.10049E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741920 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -403281.63185714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.66735324 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01354437 eigenvalues EBANDS = -2192.35460120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.74162043 eV energy without entropy = -435.75516480 energy(sigma->0) = -435.74613522 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.4672472E+02 (-0.1110045E+02) number of electron 674.0000009 magnetization 67.1525793 augmentation part 199.3492118 magnetization 50.4189712 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.815037 electrons x Angstroem Tr[quadrupol] -14382.023183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019434 eV added-field ion interaction 6.831791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72829E+01 rms(broyden)= 0.72823E+01 rms(prec ) = 0.78064E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9047 0.9047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.46462872 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402439.28959824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96196433 PAW double counting = 52091.92686019 -50383.88691349 entropy T*S EENTRO = 0.01385049 eigenvalues EBANDS = -2909.26229203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01690264 eV energy without entropy = -389.03075313 energy(sigma->0) = -389.02151947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11310 total energy-change (2. order) :-0.4107968E+03 (-0.4346508E+02) number of electron 674.0000008 magnetization 65.6408487 augmentation part 181.7578062 magnetization 45.9221563 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.433385 electrons x Angstroem Tr[quadrupol] -14389.931926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.210813 eV added-field ion interaction -322.651960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14827E+02 rms(broyden)= 0.14827E+02 rms(prec ) = 0.19955E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6056 1.0621 0.1490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1029.78949790 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -403255.88477008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.20032179 PAW double counting = 56013.31147184 -54338.18543992 entropy T*S EENTRO = -0.01375463 eigenvalues EBANDS = -2132.08558520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -799.81366090 eV energy without entropy = -799.79990628 energy(sigma->0) = -799.80907603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10021 total energy-change (2. order) : 0.3009220E+03 (-0.1146967E+02) number of electron 674.0000009 magnetization 62.8252499 augmentation part 195.7986146 magnetization 50.6253252 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.324847 electrons x Angstroem Tr[quadrupol] -14398.239201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.158120 eV added-field ion interaction 102.724599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91547E+01 rms(broyden)= 0.91543E+01 rms(prec ) = 0.10308E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6267 1.3960 0.3222 0.1619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1456.21875015 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -403002.38722635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.75719508 PAW double counting = 57961.80589094 -56311.13498485 entropy T*S EENTRO = -0.01200738 eigenvalues EBANDS = -2486.19389140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.89167642 eV energy without entropy = -498.87966903 energy(sigma->0) = -498.88767395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) : 0.7952876E+02 (-0.6627812E+01) number of electron 674.0000009 magnetization 60.1646092 augmentation part 200.0767048 magnetization 49.7764549 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.374479 electrons x Angstroem Tr[quadrupol] -14375.513777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004103 eV added-field ion interaction -13.194645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57962E+01 rms(broyden)= 0.57959E+01 rms(prec ) = 0.77788E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7130 1.7016 0.6493 0.3798 0.1215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.45352317 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402377.11267683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.63523028 PAW double counting = 60731.84754760 -59111.06378526 entropy T*S EENTRO = -0.02952539 eigenvalues EBANDS = -2891.14783154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.36292058 eV energy without entropy = -419.33339519 energy(sigma->0) = -419.35307878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10279 total energy-change (2. order) : 0.3449104E+02 (-0.4040196E+01) number of electron 674.0000009 magnetization 58.4038599 augmentation part 200.1675267 magnetization 43.4350198 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.110748 electrons x Angstroem Tr[quadrupol] -14402.303577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.130338 eV added-field ion interaction -55.478614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39724E+01 rms(broyden)= 0.39722E+01 rms(prec ) = 0.56548E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6985 1.8391 0.5832 0.5832 0.3624 0.1246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.04331894 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402982.66964622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.56866858 PAW double counting = 61231.51292429 -59603.98073617 entropy T*S EENTRO = 0.00647938 eigenvalues EBANDS = -2219.40748599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.87187980 eV energy without entropy = -384.87835917 energy(sigma->0) = -384.87403959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10333 total energy-change (2. order) :-0.5278445E+00 (-0.2270189E+01) number of electron 674.0000010 magnetization 56.4476584 augmentation part 200.2773180 magnetization 40.1252228 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.498141 electrons x Angstroem Tr[quadrupol] -14412.706231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007259 eV added-field ion interaction -20.524358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44438E+01 rms(broyden)= 0.44432E+01 rms(prec ) = 0.56850E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6827 2.1425 0.7180 0.4430 0.4430 0.1259 0.2241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.12065300 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -403186.23133568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.43513642 PAW double counting = 61722.07820951 -60096.26853376 entropy T*S EENTRO = -0.01149431 eigenvalues EBANDS = -2050.57695686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.39972427 eV energy without entropy = -385.38822997 energy(sigma->0) = -385.39589284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9990 total energy-change (2. order) : 0.8461198E+01 (-0.6816590E+00) number of electron 674.0000010 magnetization 55.6451805 augmentation part 200.3448239 magnetization 39.8283943 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.030378 electrons x Angstroem Tr[quadrupol] -14407.807361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction 1.342273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30441E+01 rms(broyden)= 0.30440E+01 rms(prec ) = 0.38833E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6533 2.0474 0.6077 0.6077 0.4666 0.4666 0.1254 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.99451670 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -403075.73518057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37233146 PAW double counting = 62529.16588717 -60912.47132104 entropy T*S EENTRO = 0.00404673 eigenvalues EBANDS = -2163.32340447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.93852664 eV energy without entropy = -376.94257337 energy(sigma->0) = -376.93987555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) : 0.2971555E+01 (-0.3556235E+00) number of electron 674.0000010 magnetization 54.9637012 augmentation part 201.0152870 magnetization 39.2755129 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.341077 electrons x Angstroem Tr[quadrupol] -14400.458079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003403 eV added-field ion interaction 13.035397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23502E+01 rms(broyden)= 0.23502E+01 rms(prec ) = 0.29976E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6105 2.0519 0.5804 0.5804 0.5120 0.5120 0.1256 0.2951 0.2264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.68426505 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402898.01664681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.77312477 PAW double counting = 62255.68397729 -60637.78184264 entropy T*S EENTRO = -0.00141328 eigenvalues EBANDS = -2350.36303379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.96697201 eV energy without entropy = -373.96555873 energy(sigma->0) = -373.96650092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10170 total energy-change (2. order) : 0.9011823E+00 (-0.1451674E+00) number of electron 674.0000010 magnetization 53.6092426 augmentation part 201.1155098 magnetization 37.8810585 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.429225 electrons x Angstroem Tr[quadrupol] -14396.594950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005390 eV added-field ion interaction 18.965537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14329E+01 rms(broyden)= 0.14329E+01 rms(prec ) = 0.16628E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6040 2.0883 0.7033 0.7033 0.5454 0.4101 0.4101 0.1255 0.2512 0.1991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.61241848 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402814.56532689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.67648667 PAW double counting = 62232.07428017 -60614.09942234 entropy T*S EENTRO = -0.01194231 eigenvalues EBANDS = -2436.80688089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.06578972 eV energy without entropy = -373.05384741 energy(sigma->0) = -373.06180895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10346 total energy-change (2. order) :-0.3781493E+01 (-0.1109408E+00) number of electron 674.0000009 magnetization 51.4564713 augmentation part 201.1141382 magnetization 35.8806353 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.489449 electrons x Angstroem Tr[quadrupol] -14392.509561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007008 eV added-field ion interaction 15.785263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11992E+01 rms(broyden)= 0.11992E+01 rms(prec ) = 0.12745E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6236 2.0736 0.8061 0.8061 0.5903 0.5903 0.3992 0.3992 0.1255 0.2427 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.43052511 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402752.95116456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.15087710 PAW double counting = 62390.75389462 -60773.91056530 entropy T*S EENTRO = -0.00632678 eigenvalues EBANDS = -2494.36912021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.84728263 eV energy without entropy = -376.84095585 energy(sigma->0) = -376.84517370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10510 total energy-change (2. order) :-0.5451919E+01 (-0.1212558E+00) number of electron 674.0000009 magnetization 48.8454048 augmentation part 200.8507969 magnetization 33.3536270 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.489999 electrons x Angstroem Tr[quadrupol] -14391.794884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007024 eV added-field ion interaction 12.879067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12361E+01 rms(broyden)= 0.12360E+01 rms(prec ) = 0.14391E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6612 1.8949 1.0686 1.0686 0.7612 0.7612 0.4178 0.4178 0.1255 0.3114 0.2554 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.52431361 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402763.18650732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.68809402 PAW double counting = 62445.48911557 -60827.44614577 entropy T*S EENTRO = -0.00984736 eigenvalues EBANDS = -2484.41282175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29920161 eV energy without entropy = -382.28935426 energy(sigma->0) = -382.29591916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11339 total energy-change (2. order) :-0.5292004E+01 (-0.2141775E+00) number of electron 674.0000009 magnetization 46.4732776 augmentation part 200.3801054 magnetization 31.5946215 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.381324 electrons x Angstroem Tr[quadrupol] -14393.616767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004254 eV added-field ion interaction 8.884937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92267E+00 rms(broyden)= 0.92264E+00 rms(prec ) = 0.99429E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6774 1.7790 1.7790 0.9487 0.7257 0.7257 0.6015 0.3846 0.3846 0.1255 0.2586 0.2281 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.53295353 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402827.71487044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.13688152 PAW double counting = 62326.49402112 -60705.16233014 entropy T*S EENTRO = -0.00029006 eigenvalues EBANDS = -2420.93216846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.59120553 eV energy without entropy = -387.59091547 energy(sigma->0) = -387.59110885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10656 total energy-change (2. order) :-0.3324825E+01 (-0.1028126E+00) number of electron 674.0000009 magnetization 44.4441754 augmentation part 200.2703285 magnetization 29.9478485 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.400676 electrons x Angstroem Tr[quadrupol] -14393.955301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004697 eV added-field ion interaction 18.899549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64711E+00 rms(broyden)= 0.64709E+00 rms(prec ) = 0.67506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6850 2.0143 1.7284 1.0747 0.6879 0.6879 0.7415 0.4105 0.4105 0.1255 0.3435 0.2462 0.2462 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.54712285 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402841.77329309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.86805760 PAW double counting = 62283.41104365 -60661.17130606 entropy T*S EENTRO = -0.00879105 eigenvalues EBANDS = -2418.84346225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.91603095 eV energy without entropy = -390.90723990 energy(sigma->0) = -390.91310060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10545 total energy-change (2. order) :-0.2817035E+01 (-0.5793491E-01) number of electron 674.0000009 magnetization 41.9043952 augmentation part 200.3524491 magnetization 28.1041843 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.420970 electrons x Angstroem Tr[quadrupol] -14392.833586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005184 eV added-field ion interaction 24.880839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77371E+00 rms(broyden)= 0.77370E+00 rms(prec ) = 0.91828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7084 2.0566 2.0566 0.9290 0.9290 0.7534 0.7534 0.5307 0.4119 0.4119 0.1255 0.2897 0.2566 0.2264 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.52792518 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402814.31129702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.95650434 PAW double counting = 62287.04084650 -60665.41430736 entropy T*S EENTRO = -0.01020492 eigenvalues EBANDS = -2452.57712967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.73306555 eV energy without entropy = -393.72286063 energy(sigma->0) = -393.72966391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11331 total energy-change (2. order) :-0.3127240E+01 (-0.8893381E-01) number of electron 674.0000009 magnetization 39.3404931 augmentation part 200.4364475 magnetization 26.4942983 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.434198 electrons x Angstroem Tr[quadrupol] -14391.952026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005515 eV added-field ion interaction 28.253629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98699E+00 rms(broyden)= 0.98699E+00 rms(prec ) = 0.12356E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7132 2.2199 2.2199 0.9748 0.9748 0.7761 0.7761 0.5604 0.4008 0.4008 0.1255 0.3112 0.3112 0.2347 0.2243 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.90038430 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402793.35115478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.09402456 PAW double counting = 62228.41322289 -60606.93515857 entropy T*S EENTRO = -0.01327201 eigenvalues EBANDS = -2478.02294931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.86030552 eV energy without entropy = -396.84703351 energy(sigma->0) = -396.85588152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11474 total energy-change (2. order) :-0.2213528E+01 (-0.7924486E-01) number of electron 674.0000009 magnetization 36.6413233 augmentation part 200.4226312 magnetization 24.7085370 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.428024 electrons x Angstroem Tr[quadrupol] -14392.070423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005360 eV added-field ion interaction 25.297747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96960E+00 rms(broyden)= 0.96960E+00 rms(prec ) = 0.12213E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7463 2.4246 2.4246 1.1635 1.1635 0.6953 0.6953 0.6229 0.6229 0.3971 0.3971 0.1255 0.3310 0.2426 0.2426 0.1874 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.94465868 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402799.13267152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.76968147 PAW double counting = 62144.40813190 -60522.54377241 entropy T*S EENTRO = -0.01261191 eigenvalues EBANDS = -2470.56184745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.07383384 eV energy without entropy = -399.06122193 energy(sigma->0) = -399.06962987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11665 total energy-change (2. order) :-0.2241421E+01 (-0.7397609E-01) number of electron 674.0000009 magnetization 30.6207452 augmentation part 200.2944593 magnetization 19.7288441 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.338183 electrons x Angstroem Tr[quadrupol] -14393.432507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003346 eV added-field ion interaction 18.978831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82957E+00 rms(broyden)= 0.82956E+00 rms(prec ) = 0.10309E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8390 3.8651 2.3337 1.4032 1.4032 0.6995 0.6995 0.6811 0.6811 0.4057 0.4057 0.3999 0.1255 0.2944 0.2531 0.2295 0.1880 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.62775609 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402832.26412827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.17729869 PAW double counting = 62066.28602286 -60443.81570072 entropy T*S EENTRO = -0.01588660 eigenvalues EBANDS = -2432.36521404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.31525459 eV energy without entropy = -401.29936799 energy(sigma->0) = -401.30995906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13014 total energy-change (2. order) :-0.4296070E+01 (-0.2193549E+00) number of electron 674.0000009 magnetization 28.7054073 augmentation part 200.0507594 magnetization 20.5577019 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.092748 electrons x Angstroem Tr[quadrupol] -14396.482313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction 4.651588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73257E+00 rms(broyden)= 0.73255E+00 rms(prec ) = 0.86954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8187 4.0783 2.3759 1.4387 1.4387 0.7015 0.7015 0.6677 0.6677 0.4065 0.4065 0.4119 0.1255 0.2972 0.2544 0.2280 0.1896 0.1925 0.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.30360728 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402899.96094671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.99018487 PAW double counting = 61948.40519385 -60325.32031049 entropy T*S EENTRO = -0.02537494 eigenvalues EBANDS = -2352.05827599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.61132473 eV energy without entropy = -405.58594979 energy(sigma->0) = -405.60286642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11002 total energy-change (2. order) :-0.1271309E+01 (-0.2236033E-01) number of electron 674.0000009 magnetization 28.1625438 augmentation part 199.9955749 magnetization 20.8586782 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.005325 electrons x Angstroem Tr[quadrupol] -14397.504092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.251165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65711E+00 rms(broyden)= 0.65710E+00 rms(prec ) = 0.76788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7843 4.1054 2.3809 1.4442 1.4442 0.7014 0.7014 0.6663 0.6663 0.4068 0.4068 0.4048 0.1255 0.2952 0.2539 0.2286 0.1883 0.1944 0.1435 0.1435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.90343505 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402917.70376885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.90060876 PAW double counting = 61902.00800575 -60278.75632765 entropy T*S EENTRO = -0.02460716 eigenvalues EBANDS = -2330.26457699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.88263371 eV energy without entropy = -406.85802655 energy(sigma->0) = -406.87443132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10469 total energy-change (2. order) :-0.3781836E+00 (-0.3892267E-02) number of electron 674.0000009 magnetization 27.1906663 augmentation part 199.9903851 magnetization 20.1331192 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.019792 electrons x Angstroem Tr[quadrupol] -14397.812560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.933559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63943E+00 rms(broyden)= 0.63943E+00 rms(prec ) = 0.74236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7864 4.2034 2.3788 1.4582 1.4582 0.6994 0.6994 0.6703 0.6703 0.4063 0.4063 0.4050 0.4050 0.3954 0.1255 0.2953 0.2529 0.2292 0.1953 0.1900 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.71870060 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402922.18238253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.57235211 PAW double counting = 61889.92861278 -60266.64740265 entropy T*S EENTRO = -0.02464079 eigenvalues EBANDS = -2324.68065422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.26081730 eV energy without entropy = -407.23617652 energy(sigma->0) = -407.25260371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11037 total energy-change (2. order) :-0.5884776E+00 (-0.5208438E-02) number of electron 674.0000009 magnetization 25.7121072 augmentation part 199.9733684 magnetization 19.1336759 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.061020 electrons x Angstroem Tr[quadrupol] -14398.323249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction -2.878267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62996E+00 rms(broyden)= 0.62996E+00 rms(prec ) = 0.72444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7747 4.2511 2.3822 1.4673 1.4673 0.6996 0.6996 0.6734 0.6734 0.5574 0.5574 0.4043 0.4043 0.4005 0.2971 0.1255 0.2534 0.2285 0.1927 0.1927 0.1839 0.1565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.77389453 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402929.38593578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.06772050 PAW double counting = 61874.49484247 -60251.19606828 entropy T*S EENTRO = -0.02438838 eigenvalues EBANDS = -2315.63395734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.84929488 eV energy without entropy = -407.82490650 energy(sigma->0) = -407.84116542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11747 total energy-change (2. order) :-0.7596754E+00 (-0.8226630E-02) number of electron 674.0000009 magnetization 27.8081763 augmentation part 199.9558866 magnetization 22.0119758 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.123750 electrons x Angstroem Tr[quadrupol] -14399.022419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000448 eV added-field ion interaction -5.837170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63792E+00 rms(broyden)= 0.63792E+00 rms(prec ) = 0.72980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8258 4.2535 2.2993 1.7629 1.4188 1.4188 0.7164 0.7164 0.6587 0.6587 0.6834 0.6834 0.4018 0.4018 0.3835 0.1255 0.2996 0.2552 0.2377 0.2339 0.1877 0.1959 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.81465325 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402939.02635419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.42094366 PAW double counting = 61854.87432004 -60231.56147324 entropy T*S EENTRO = -0.02041479 eigenvalues EBANDS = -2303.16524236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.60897024 eV energy without entropy = -408.58855545 energy(sigma->0) = -408.60216531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11747 total energy-change (2. order) : 0.1034334E+01 (-0.1091802E-01) number of electron 674.0000009 magnetization 30.2967182 augmentation part 199.9926467 magnetization 23.2913970 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.038822 electrons x Angstroem Tr[quadrupol] -14398.128009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction -1.831198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61600E+00 rms(broyden)= 0.61600E+00 rms(prec ) = 0.70130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9132 4.5328 3.5468 2.2733 1.3942 1.3942 0.8613 0.8613 0.7205 0.7205 0.7096 0.7096 0.4014 0.4014 0.4399 0.1255 0.3304 0.2943 0.2510 0.2510 0.2302 0.1879 0.1949 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.82102841 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402926.89879597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.35871471 PAW double counting = 61883.14096827 -60259.92871001 entropy T*S EENTRO = -0.02427929 eigenvalues EBANDS = -2319.09815928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.57463576 eV energy without entropy = -407.55035647 energy(sigma->0) = -407.56654267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12859 total energy-change (2. order) : 0.2907105E+00 (-0.1230656E-01) number of electron 674.0000009 magnetization 33.4238988 augmentation part 200.0381868 magnetization 24.9267788 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.030820 electrons x Angstroem Tr[quadrupol] -14397.321453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.453731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61040E+00 rms(broyden)= 0.61040E+00 rms(prec ) = 0.68004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9896 5.5396 4.7158 2.3096 1.3742 1.3742 1.0073 1.0073 0.7140 0.7140 0.7106 0.7106 0.4801 0.4006 0.4006 0.3449 0.1255 0.2980 0.2691 0.2505 0.2300 0.2179 0.1878 0.1954 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.10597375 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402917.27371473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.81928723 PAW double counting = 61899.98424850 -60276.89045829 entropy T*S EENTRO = -0.01612729 eigenvalues EBANDS = -2332.06773184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.28392526 eV energy without entropy = -407.26779798 energy(sigma->0) = -407.27854950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13428 total energy-change (2. order) : 0.7993911E-01 (-0.1429193E-01) number of electron 674.0000009 magnetization 36.3208377 augmentation part 200.0434379 magnetization 26.5697258 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.086277 electrons x Angstroem Tr[quadrupol] -14396.627593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000218 eV added-field ion interaction 4.069594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61149E+00 rms(broyden)= 0.61148E+00 rms(prec ) = 0.64833E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9792 6.1943 4.6491 2.3305 1.3745 1.3745 1.0261 1.0261 0.7133 0.7133 0.7072 0.7072 0.4738 0.4005 0.4005 0.3388 0.1255 0.2988 0.2786 0.2505 0.2300 0.2189 0.1878 0.1956 0.1727 0.0920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.72164680 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402910.80156996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.25944567 PAW double counting = 61908.40757636 -60285.34818874 entropy T*S EENTRO = -0.00778664 eigenvalues EBANDS = -2341.48970703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.20398615 eV energy without entropy = -407.19619951 energy(sigma->0) = -407.20139060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11571 total energy-change (2. order) : 0.4595662E+00 (-0.5858383E-02) number of electron 674.0000009 magnetization 23.8214504 augmentation part 200.0336235 magnetization 13.3955554 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.154949 electrons x Angstroem Tr[quadrupol] -14395.743373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000702 eV added-field ion interaction 7.308792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69580E+00 rms(broyden)= 0.69580E+00 rms(prec ) = 0.71891E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9358 6.6749 2.1903 1.8819 1.8819 1.4647 1.4647 0.9654 0.9654 0.7139 0.7139 0.6961 0.6961 0.5991 0.4002 0.4002 0.3873 0.1255 0.3380 0.2979 0.2505 0.2456 0.2306 0.1958 0.1881 0.1900 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.96036085 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402900.51438685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.93649277 PAW double counting = 61924.70443937 -60301.65430849 entropy T*S EENTRO = -0.00720288 eigenvalues EBANDS = -2355.22441212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.74441995 eV energy without entropy = -406.73721707 energy(sigma->0) = -406.74201899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16079 total energy-change (2. order) :-0.4359010E+01 (-0.1573495E+00) number of electron 674.0000009 magnetization 23.1885768 augmentation part 199.5961145 magnetization 16.1993059 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.266459 electrons x Angstroem Tr[quadrupol] -14401.301736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002077 eV added-field ion interaction -9.388607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74494E+00 rms(broyden)= 0.74369E+00 rms(prec ) = 0.79616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9125 6.7509 2.2123 1.9389 1.9389 1.4936 1.4936 0.9538 0.9538 0.7141 0.7141 0.6972 0.6972 0.6000 0.4003 0.4003 0.3874 0.3415 0.1255 0.2974 0.2513 0.2446 0.2307 0.1960 0.1881 0.1903 0.1719 0.0543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.26158717 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402973.51159084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.53593136 PAW double counting = 61816.43980258 -60193.18977017 entropy T*S EENTRO = -0.03028757 eigenvalues EBANDS = -2265.66370037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.10343044 eV energy without entropy = -411.07314287 energy(sigma->0) = -411.09333458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11140 total energy-change (2. order) :-0.9242692E-01 (-0.3752916E-02) number of electron 674.0000009 magnetization 11.8315810 augmentation part 199.8055717 magnetization 5.6357020 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.271214 electrons x Angstroem Tr[quadrupol] -14401.341269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002152 eV added-field ion interaction -7.937744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56619E+00 rms(broyden)= 0.56601E+00 rms(prec ) = 0.58813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0410 9.8302 2.2218 2.2218 2.1104 1.6263 1.6263 1.0027 1.0027 0.7136 0.7136 0.7293 0.7293 0.5678 0.5678 0.4005 0.4005 0.3631 0.1255 0.3207 0.2856 0.2544 0.2433 0.2309 0.1954 0.1880 0.1898 0.1719 0.1147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.71237455 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402967.03829064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.41905528 PAW double counting = 61802.50130865 -60179.20979358 entropy T*S EENTRO = -0.03631433 eigenvalues EBANDS = -2273.59879468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.19585736 eV energy without entropy = -411.15954303 energy(sigma->0) = -411.18375259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16293 total energy-change (2. order) :-0.2296635E+01 (-0.9626871E-01) number of electron 674.0000009 magnetization 10.8039438 augmentation part 199.3706706 magnetization 8.8191315 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.600893 electrons x Angstroem Tr[quadrupol] -14405.937912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010563 eV added-field ion interaction -39.100583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78535E+00 rms(broyden)= 0.78479E+00 rms(prec ) = 0.89536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0160 10.0451 2.2261 2.2261 2.1002 1.6465 1.6465 0.9939 0.9939 0.7137 0.7137 0.7294 0.7294 0.5724 0.5724 0.4005 0.4005 0.3639 0.3214 0.1255 0.2855 0.2545 0.2436 0.2308 0.1953 0.1879 0.1903 0.1719 0.0657 0.1175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.54112438 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -403028.60801904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.64295042 PAW double counting = 61714.94378428 -60091.63595020 entropy T*S EENTRO = -0.00058904 eigenvalues EBANDS = -2181.43039048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.49249229 eV energy without entropy = -413.49190325 energy(sigma->0) = -413.49229595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11092 total energy-change (2. order) :-0.2053826E+00 (-0.1984258E-02) number of electron 674.0000009 magnetization 5.4543824 augmentation part 199.5613728 magnetization 3.1979310 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.576794 electrons x Angstroem Tr[quadrupol] -14405.617252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009733 eV added-field ion interaction -47.858061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70477E+00 rms(broyden)= 0.70456E+00 rms(prec ) = 0.78834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0890 12.7079 2.2521 2.2521 1.9718 1.6989 1.6989 1.0607 1.0607 0.7158 0.7158 0.7444 0.7444 0.5704 0.5704 0.4004 0.4004 0.3493 0.3411 0.1255 0.2895 0.2895 0.2454 0.2454 0.2297 0.1958 0.1875 0.1875 0.1719 0.1226 0.1226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.78447751 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -403025.04231482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30496096 PAW double counting = 61711.58251319 -60088.36341140 entropy T*S EENTRO = 0.01467673 eigenvalues EBANDS = -2176.03337444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.69787486 eV energy without entropy = -413.71255160 energy(sigma->0) = -413.70276711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14345 total energy-change (2. order) :-0.1066451E+01 (-0.2199393E-01) number of electron 674.0000009 magnetization 4.1065396 augmentation part 199.3674382 magnetization 3.1401636 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.755361 electrons x Angstroem Tr[quadrupol] -14407.384567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016692 eV added-field ion interaction -64.927898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67841E+00 rms(broyden)= 0.67816E+00 rms(prec ) = 0.80607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0973 13.4861 2.2399 2.2399 1.9646 1.7188 1.7188 0.9843 0.9843 0.8311 0.8311 0.7207 0.7207 0.5608 0.5164 0.4720 0.4720 0.4008 0.4008 0.3603 0.1255 0.3042 0.2863 0.2536 0.2420 0.2309 0.1953 0.1883 0.1883 0.1719 0.0961 0.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.70768070 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -403049.28861321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53198791 PAW double counting = 61703.83819715 -60080.91470795 entropy T*S EENTRO = 0.01537299 eigenvalues EBANDS = -2134.70884046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76432546 eV energy without entropy = -414.77969845 energy(sigma->0) = -414.76944979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11829 total energy-change (2. order) :-0.9509910E-01 (-0.3058258E-02) number of electron 674.0000009 magnetization 4.0630514 augmentation part 199.6083652 magnetization 2.7942021 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.768683 electrons x Angstroem Tr[quadrupol] -14407.186869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017286 eV added-field ion interaction -68.366423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55413E+00 rms(broyden)= 0.55384E+00 rms(prec ) = 0.64011E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 14.6780 2.2050 2.2050 1.8648 1.8123 1.8123 1.1275 1.1275 0.8749 0.8749 0.7153 0.7153 0.6305 0.6305 0.5810 0.5810 0.4005 0.4005 0.3581 0.3393 0.1255 0.2911 0.2673 0.2485 0.2422 0.2306 0.1953 0.1880 0.1880 0.1719 0.1049 0.1049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.26856194 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -403036.93700803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25362913 PAW double counting = 61714.24651772 -60091.59178931 entropy T*S EENTRO = 0.01375432 eigenvalues EBANDS = -2143.16768772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.85942455 eV energy without entropy = -414.87317887 energy(sigma->0) = -414.86400933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12052 total energy-change (2. order) :-0.4017518E+00 (-0.3871452E-02) number of electron 674.0000009 magnetization 4.0612850 augmentation part 199.6306369 magnetization 2.8739875 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.739857 electrons x Angstroem Tr[quadrupol] -14406.703493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016014 eV added-field ion interaction -65.802702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51775E+00 rms(broyden)= 0.51773E+00 rms(prec ) = 0.60041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1967 16.8533 2.0867 2.0867 2.1426 2.1426 1.4940 1.3943 1.3943 0.8724 0.8724 0.7147 0.7147 0.7124 0.7124 0.5838 0.5838 0.4003 0.4003 0.3680 0.3680 0.2950 0.2902 0.1255 0.2509 0.2437 0.2306 0.2042 0.1951 0.1881 0.1881 0.1719 0.1049 0.1049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.83355524 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -403016.39693024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.67581186 PAW double counting = 61749.65987388 -60127.37114029 entropy T*S EENTRO = 0.01432112 eigenvalues EBANDS = -2165.73126528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26117632 eV energy without entropy = -415.27549744 energy(sigma->0) = -415.26595003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12495 total energy-change (2. order) :-0.1875196E+00 (-0.5081623E-02) number of electron 674.0000009 magnetization 3.3850126 augmentation part 199.6666679 magnetization 2.1863777 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.672094 electrons x Angstroem Tr[quadrupol] -14405.981052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013215 eV added-field ion interaction -57.770600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45880E+00 rms(broyden)= 0.45880E+00 rms(prec ) = 0.53205E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2523 19.0959 2.4361 2.4361 2.0037 2.0037 1.4932 1.4932 1.2755 0.8947 0.8947 0.7152 0.7152 0.7324 0.7324 0.5692 0.5692 0.4003 0.4003 0.4635 0.3760 0.3338 0.1255 0.2927 0.2693 0.2521 0.2407 0.2309 0.1953 0.1881 0.1881 0.1720 0.1806 0.1048 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.86845585 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402982.87075025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.13526989 PAW double counting = 61791.74780337 -60169.98431675 entropy T*S EENTRO = 0.01677406 eigenvalues EBANDS = -2206.41652951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44869595 eV energy without entropy = -415.46547001 energy(sigma->0) = -415.45428730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12097 total energy-change (2. order) :-0.1538617E+00 (-0.3459710E-02) number of electron 674.0000009 magnetization 2.4287650 augmentation part 200.1245213 magnetization 2.1736616 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.613348 electrons x Angstroem Tr[quadrupol] -14405.399692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011006 eV added-field ion interaction -50.891021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30135E+00 rms(broyden)= 0.29802E+00 rms(prec ) = 0.32718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2931 20.8728 2.6329 2.6329 1.9352 1.9352 1.5113 1.5113 1.2993 0.9579 0.9579 0.7167 0.7167 0.7359 0.7359 0.5869 0.5869 0.5916 0.4003 0.4003 0.3666 0.3666 0.2932 0.2932 0.1255 0.2510 0.2510 0.2377 0.2311 0.1954 0.1883 0.1883 0.1721 0.1721 0.1048 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.75024398 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402953.25596125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72663598 PAW double counting = 61800.19683546 -60178.74965338 entropy T*S EENTRO = 0.00418978 eigenvalues EBANDS = -2242.32944565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60255769 eV energy without entropy = -415.60674747 energy(sigma->0) = -415.60395428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10859 total energy-change (2. order) :-0.3771476E+00 (-0.1390445E-02) number of electron 674.0000009 magnetization 2.1641531 augmentation part 200.1291716 magnetization 2.0668981 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.589958 electrons x Angstroem Tr[quadrupol] -14405.088385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010182 eV added-field ion interaction -47.190110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26109E+00 rms(broyden)= 0.26097E+00 rms(prec ) = 0.28441E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2811 21.2766 2.6527 2.6527 1.9384 1.9384 1.4792 1.4792 1.3654 0.9915 0.9915 0.7173 0.7173 0.7267 0.7267 0.5704 0.5704 0.5628 0.4004 0.4004 0.3924 0.3699 0.3699 0.3097 0.1255 0.2879 0.2542 0.2542 0.2394 0.2312 0.1954 0.1883 0.1883 0.1725 0.1725 0.1048 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.45197900 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402936.13995194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25641902 PAW double counting = 61799.45129558 -60178.03366456 entropy T*S EENTRO = 0.00128822 eigenvalues EBANDS = -2263.02166802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97970530 eV energy without entropy = -415.98099352 energy(sigma->0) = -415.98013470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10348 total energy-change (2. order) : 0.1313476E-01 (-0.4486557E-03) number of electron 674.0000009 magnetization 2.0715461 augmentation part 200.1337329 magnetization 2.0212177 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.575063 electrons x Angstroem Tr[quadrupol] -14404.914426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009674 eV added-field ion interaction -44.282842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24979E+00 rms(broyden)= 0.24978E+00 rms(prec ) = 0.27538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2690 21.3865 2.6392 2.6392 1.9522 1.9522 1.4563 1.4563 1.3664 1.0605 1.0605 0.7179 0.7179 0.6913 0.6913 0.6777 0.6777 0.5677 0.5677 0.4003 0.4003 0.3860 0.3860 0.3265 0.2949 0.1255 0.2737 0.2528 0.2417 0.2306 0.2306 0.1954 0.1883 0.1883 0.1719 0.1719 0.1048 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.35975413 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402927.22179703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23288639 PAW double counting = 61797.06465962 -60175.60623595 entropy T*S EENTRO = 0.00105182 eigenvalues EBANDS = -2274.85148691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96657053 eV energy without entropy = -415.96762235 energy(sigma->0) = -415.96692114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10814 total energy-change (2. order) :-0.5702792E-01 (-0.6007041E-03) number of electron 674.0000009 magnetization 2.1236638 augmentation part 200.1418604 magnetization 2.0765416 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.544231 electrons x Angstroem Tr[quadrupol] -14404.500411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008665 eV added-field ion interaction -40.284868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23836E+00 rms(broyden)= 0.23836E+00 rms(prec ) = 0.26780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2561 21.3556 2.6443 2.6443 1.9540 1.9540 1.4680 1.4680 1.3219 1.1635 1.1635 0.7154 0.7154 0.7981 0.7981 0.7332 0.7332 0.5683 0.5683 0.4003 0.4003 0.4398 0.3844 0.3516 0.2942 0.2870 0.1255 0.2508 0.2476 0.2383 0.2311 0.1954 0.1885 0.1885 0.1868 0.1722 0.1722 0.1048 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.35873789 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402913.17647596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12411758 PAW double counting = 61797.04281249 -60175.57402958 entropy T*S EENTRO = 0.00121071 eigenvalues EBANDS = -2292.85456898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02359845 eV energy without entropy = -416.02480917 energy(sigma->0) = -416.02400202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11625 total energy-change (2. order) :-0.4822161E-01 (-0.9627828E-03) number of electron 674.0000009 magnetization 2.2115270 augmentation part 200.1547105 magnetization 2.1271777 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.492457 electrons x Angstroem Tr[quadrupol] -14403.693317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007095 eV added-field ion interaction -34.983174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20581E+00 rms(broyden)= 0.20581E+00 rms(prec ) = 0.23085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2492 21.2375 2.7017 2.7017 1.9377 1.9377 1.5516 1.5516 1.3287 1.2539 1.2539 0.9448 0.9448 0.7152 0.7152 0.7186 0.7186 0.5786 0.5786 0.5389 0.4003 0.4003 0.3702 0.3702 0.3028 0.3028 0.1255 0.2755 0.2479 0.2479 0.2312 0.2384 0.1954 0.1883 0.1883 0.1724 0.1724 0.1697 0.1048 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.66200234 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402889.96092220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98611509 PAW double counting = 61800.06866605 -60178.62797633 entropy T*S EENTRO = 0.00135305 eigenvalues EBANDS = -2321.25565546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07182006 eV energy without entropy = -416.07317311 energy(sigma->0) = -416.07227108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11963 total energy-change (2. order) :-0.1205206E+00 (-0.1039015E-02) number of electron 674.0000009 magnetization 1.9437990 augmentation part 200.1636858 magnetization 1.8038139 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.439205 electrons x Angstroem Tr[quadrupol] -14402.682530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005643 eV added-field ion interaction -29.889845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16145E+00 rms(broyden)= 0.16145E+00 rms(prec ) = 0.17136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2407 21.3336 2.7772 2.7772 1.9463 1.9463 1.6771 1.4270 1.4270 1.2877 1.2877 0.9906 0.9906 0.7154 0.7154 0.7083 0.7083 0.5870 0.5870 0.4975 0.4003 0.4003 0.4031 0.4031 0.3703 0.3130 0.2977 0.1255 0.2713 0.2503 0.2447 0.2312 0.2366 0.1954 0.1883 0.1883 0.1720 0.1720 0.1678 0.1048 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.75678223 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402863.42132715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76548447 PAW double counting = 61800.54433559 -60179.11278029 entropy T*S EENTRO = 0.00110505 eigenvalues EBANDS = -2352.78053795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19234066 eV energy without entropy = -416.19344571 energy(sigma->0) = -416.19270901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11330 total energy-change (2. order) :-0.1688226E+00 (-0.7110482E-03) number of electron 674.0000009 magnetization 1.3360456 augmentation part 200.1713227 magnetization 1.2083578 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.401732 electrons x Angstroem Tr[quadrupol] -14401.912592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004721 eV added-field ion interaction -26.141044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12446E+00 rms(broyden)= 0.12446E+00 rms(prec ) = 0.12659E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2469 21.6076 2.8577 2.8577 1.9680 1.9680 2.0834 1.4349 1.4349 1.2481 1.2481 1.0327 1.0327 0.7160 0.7160 0.7185 0.7185 0.6019 0.6019 0.5618 0.5618 0.4003 0.4003 0.4065 0.3743 0.3421 0.2888 0.2888 0.1255 0.2670 0.2510 0.2452 0.2312 0.2367 0.1954 0.1883 0.1883 0.1721 0.1721 0.1676 0.1048 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.50650544 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402842.65417470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51748485 PAW double counting = 61794.65267874 -60173.19574181 entropy T*S EENTRO = 0.00085469 eigenvalues EBANDS = -2377.24336784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36116323 eV energy without entropy = -416.36201792 energy(sigma->0) = -416.36144813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11536 total energy-change (2. order) :-0.1074328E+00 (-0.8125378E-03) number of electron 674.0000009 magnetization 0.6589372 augmentation part 200.1862993 magnetization 0.6047434 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.363974 electrons x Angstroem Tr[quadrupol] -14401.218142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003876 eV added-field ion interaction -22.598156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92296E-01 rms(broyden)= 0.92295E-01 rms(prec ) = 0.94022E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2625 21.8504 3.0665 3.0665 1.9875 1.9875 2.1248 1.6573 1.6573 1.2769 1.2769 1.0107 1.0107 0.7160 0.7160 0.7252 0.7252 0.6796 0.6796 0.6004 0.6004 0.5290 0.4003 0.4003 0.3672 0.3672 0.3276 0.2976 0.2841 0.1255 0.2556 0.2514 0.2438 0.2311 0.2370 0.1954 0.1883 0.1883 0.1721 0.1721 0.1675 0.1048 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.05023925 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402823.05090944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33595596 PAW double counting = 61784.96644357 -60163.48738909 entropy T*S EENTRO = 0.00065405 eigenvalues EBANDS = -2400.33818776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46859606 eV energy without entropy = -416.46925011 energy(sigma->0) = -416.46881407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12454 total energy-change (2. order) :-0.1162355E-01 (-0.1370478E-02) number of electron 674.0000009 magnetization 0.1994832 augmentation part 200.2046973 magnetization 0.2272486 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.304532 electrons x Angstroem Tr[quadrupol] -14400.190470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002713 eV added-field ion interaction -17.090341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66263E-01 rms(broyden)= 0.66262E-01 rms(prec ) = 0.68502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 21.9988 3.3855 3.3855 2.2411 2.2411 1.9878 1.9878 1.3470 1.3470 1.3935 0.9749 0.9749 0.8675 0.8675 0.7158 0.7158 0.7109 0.7109 0.5981 0.5981 0.5997 0.4003 0.4003 0.3846 0.3846 0.3557 0.2984 0.2984 0.1255 0.2776 0.2488 0.2488 0.2441 0.2311 0.2374 0.1954 0.1883 0.1883 0.1720 0.1720 0.1675 0.1048 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.55921684 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402794.81015950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22148476 PAW double counting = 61787.29542246 -60165.89855135 entropy T*S EENTRO = 0.00053787 eigenvalues EBANDS = -2433.90276808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48021961 eV energy without entropy = -416.48075748 energy(sigma->0) = -416.48039890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12884 total energy-change (2. order) :-0.8294368E-01 (-0.1800518E-02) number of electron 674.0000009 magnetization -0.0358870 augmentation part 200.2190438 magnetization 0.0476455 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.239212 electrons x Angstroem Tr[quadrupol] -14398.893162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001674 eV added-field ion interaction -11.283442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51634E-01 rms(broyden)= 0.51632E-01 rms(prec ) = 0.54615E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3091 22.1319 5.1601 2.6102 2.6102 2.5876 1.9841 1.9841 1.3718 1.3718 1.0985 1.0542 1.0542 0.8851 0.8851 0.7159 0.7159 0.7285 0.7285 0.7828 0.5940 0.5940 0.5624 0.4003 0.4003 0.3731 0.3731 0.3473 0.2978 0.2978 0.1255 0.2730 0.2491 0.2491 0.2311 0.2418 0.2368 0.1954 0.1883 0.1883 0.1720 0.1720 0.1675 0.1048 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.36715481 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402762.24477161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02562430 PAW double counting = 61809.43829192 -60188.26498834 entropy T*S EENTRO = 0.00040785 eigenvalues EBANDS = -2471.93947962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56316329 eV energy without entropy = -416.56357114 energy(sigma->0) = -416.56329924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11826 total energy-change (2. order) :-0.1495064E+00 (-0.7737511E-03) number of electron 674.0000009 magnetization -0.4182057 augmentation part 200.2234888 magnetization -0.3025725 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.227316 electrons x Angstroem Tr[quadrupol] -14398.449753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001512 eV added-field ion interaction -8.687616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51784E-01 rms(broyden)= 0.51784E-01 rms(prec ) = 0.54738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3165 22.6710 4.6642 2.5089 2.5089 2.0549 2.0549 1.5429 1.1838 1.1838 1.0463 0.8737 0.8737 0.6981 0.6981 0.6229 0.6229 0.5949 0.5949 0.5754 0.0932 0.4124 0.3943 0.1083 0.3463 0.3463 0.3456 0.2911 0.2911 0.1493 0.2715 0.2456 0.2416 0.2324 0.2356 0.1666 0.1682 0.1710 0.1930 0.1930 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.96314279 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402750.56877473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83720676 PAW double counting = 61816.44717248 -60195.35352139 entropy T*S EENTRO = 0.00035002 eigenvalues EBANDS = -2486.09284300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71266966 eV energy without entropy = -416.71301968 energy(sigma->0) = -416.71278633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12060 total energy-change (2. order) :-0.9463473E-01 (-0.7794573E-03) number of electron 674.0000009 magnetization 0.0147475 augmentation part 200.2125590 magnetization 0.2121896 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.291435 electrons x Angstroem Tr[quadrupol] -14399.209910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002485 eV added-field ion interaction -11.138158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51333E-01 rms(broyden)= 0.51332E-01 rms(prec ) = 0.58189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3233 22.2639 5.6475 2.5707 2.5707 2.0608 2.0608 1.4637 1.4637 1.2075 1.2075 0.8803 0.8803 0.6882 0.6882 0.6666 0.6666 0.5789 0.5789 0.5848 0.5244 0.0943 0.3951 0.1084 0.3483 0.3483 0.3524 0.3176 0.2905 0.2905 0.1508 0.2688 0.2458 0.2411 0.2324 0.2354 0.1663 0.1681 0.1710 0.1930 0.1930 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.51162805 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402769.20662065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80444785 PAW double counting = 61809.06620711 -60187.91092151 entropy T*S EENTRO = 0.00110110 eigenvalues EBANDS = -2465.12774374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80730439 eV energy without entropy = -416.80840550 energy(sigma->0) = -416.80767143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11514 total energy-change (2. order) :-0.7800548E-01 (-0.5174086E-03) number of electron 674.0000009 magnetization 0.1006984 augmentation part 200.1967731 magnetization 0.1897918 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.286134 electrons x Angstroem Tr[quadrupol] -14398.869584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002395 eV added-field ion interaction -10.935550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30763E-01 rms(broyden)= 0.30762E-01 rms(prec ) = 0.35886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3410 22.4230 6.6246 2.5780 2.5780 2.0538 2.0538 1.5809 1.5809 1.2184 1.2184 0.9149 0.9149 0.6893 0.6893 0.7002 0.7002 0.6066 0.6066 0.5660 0.5147 0.5147 0.3920 0.3461 0.3461 0.3536 0.0967 0.1086 0.3116 0.2912 0.2892 0.2686 0.2460 0.2412 0.2321 0.2354 0.1571 0.1653 0.1680 0.1710 0.1939 0.1939 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.71432564 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402766.36021811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74621417 PAW double counting = 61812.82881680 -60191.63199617 entropy T*S EENTRO = 0.00044752 eigenvalues EBANDS = -2468.23749713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88530988 eV energy without entropy = -416.88575740 energy(sigma->0) = -416.88545905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11390 total energy-change (2. order) :-0.3401886E-01 (-0.3447080E-03) number of electron 674.0000009 magnetization -0.1097093 augmentation part 200.1876164 magnetization -0.0673240 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.288790 electrons x Angstroem Tr[quadrupol] -14398.642864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002440 eV added-field ion interaction -11.037055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27311E-01 rms(broyden)= 0.27311E-01 rms(prec ) = 0.29663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 22.8040 7.4817 2.8063 2.0407 2.0407 2.1551 1.7449 1.7449 1.2039 1.2039 0.9712 0.9712 0.7014 0.7014 0.7665 0.7665 0.6161 0.6161 0.5444 0.5444 0.5665 0.3932 0.0974 0.1084 0.3708 0.3432 0.3432 0.3417 0.3000 0.2911 0.2872 0.2687 0.2461 0.2411 0.2316 0.2352 0.1636 0.1636 0.1678 0.1710 0.1943 0.1943 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.61277651 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402764.12923027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71965341 PAW double counting = 61811.13480576 -60189.88347328 entropy T*S EENTRO = 0.00020338 eigenvalues EBANDS = -2470.42866164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91932874 eV energy without entropy = -416.91953212 energy(sigma->0) = -416.91939653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10993 total energy-change (2. order) :-0.3821124E-01 (-0.1858637E-03) number of electron 674.0000009 magnetization -0.1493705 augmentation part 200.1882107 magnetization -0.0912077 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.297220 electrons x Angstroem Tr[quadrupol] -14398.571259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002584 eV added-field ion interaction -10.472454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30518E-01 rms(broyden)= 0.30518E-01 rms(prec ) = 0.31678E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 22.8627 8.5878 2.8251 2.0265 2.0265 1.9806 1.9806 1.7934 1.1964 1.1964 0.9664 0.9664 0.9402 0.7046 0.7046 0.7903 0.6269 0.6269 0.5850 0.5850 0.5931 0.4983 0.0971 0.1084 0.3944 0.3476 0.3476 0.3584 0.3247 0.2917 0.2917 0.1533 0.2756 0.2660 0.2464 0.2411 0.2325 0.2362 0.1665 0.1683 0.1710 0.1938 0.1938 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.17723233 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402762.11449961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67150194 PAW double counting = 61806.07163203 -60184.78066501 entropy T*S EENTRO = 0.00026063 eigenvalues EBANDS = -2473.03759969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95753998 eV energy without entropy = -416.95780061 energy(sigma->0) = -416.95762686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10927 total energy-change (2. order) :-0.2740045E-01 (-0.8880536E-04) number of electron 674.0000009 magnetization -0.0415214 augmentation part 200.1895274 magnetization 0.0118310 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.304279 electrons x Angstroem Tr[quadrupol] -14398.549470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002709 eV added-field ion interaction -9.813327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31602E-01 rms(broyden)= 0.31602E-01 rms(prec ) = 0.32678E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2722 18.6971 6.7555 2.6153 2.0465 2.0465 2.0392 2.0392 1.3100 1.0061 1.0061 0.8426 0.8426 0.6482 0.6482 0.7243 0.7243 0.6053 0.6053 0.5326 0.1003 0.1003 0.3946 0.3946 0.3544 0.3544 0.1682 0.1673 0.1710 0.1858 0.1934 0.1934 0.3126 0.2898 0.2898 0.2233 0.2707 0.2490 0.2404 0.2428 0.2583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.83623578 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402761.13244930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63910221 PAW double counting = 61804.63684863 -60183.33778383 entropy T*S EENTRO = 0.00028848 eigenvalues EBANDS = -2474.68177981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98494044 eV energy without entropy = -416.98522892 energy(sigma->0) = -416.98503660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10650 total energy-change (2. order) :-0.1560112E-01 (-0.4066232E-04) number of electron 674.0000009 magnetization 0.0287636 augmentation part 200.1901478 magnetization 0.0579326 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.311046 electrons x Angstroem Tr[quadrupol] -14398.627146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002830 eV added-field ion interaction -9.103517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26965E-01 rms(broyden)= 0.26965E-01 rms(prec ) = 0.28174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2919 18.6544 7.8923 2.6667 2.0316 2.0316 2.1646 2.1646 1.3937 1.0030 1.0030 0.8340 0.8340 0.8436 0.8436 0.6408 0.6408 0.5946 0.5584 0.5584 0.4698 0.4332 0.0999 0.0999 0.3709 0.3709 0.3446 0.1649 0.1673 0.1717 0.1759 0.1900 0.1952 0.3008 0.3008 0.2821 0.2233 0.2707 0.2553 0.2465 0.2387 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.54592322 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402762.53882929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62811754 PAW double counting = 61805.70607330 -60184.41438839 entropy T*S EENTRO = 0.00035426 eigenvalues EBANDS = -2473.98238960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00054156 eV energy without entropy = -417.00089581 energy(sigma->0) = -417.00065964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11308 total energy-change (2. order) :-0.3858896E-01 (-0.4800377E-04) number of electron 674.0000009 magnetization -0.0381877 augmentation part 200.1887970 magnetization -0.0376162 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.321460 electrons x Angstroem Tr[quadrupol] -14397.926614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003023 eV added-field ion interaction -22.835879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26502E-01 rms(broyden)= 0.26502E-01 rms(prec ) = 0.27280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2987 19.0086 8.0812 2.7789 2.0403 2.0403 2.2876 2.2876 1.5117 0.9965 0.9965 0.9887 0.8549 0.8549 0.7407 0.6146 0.6146 0.6102 0.6102 0.6313 0.5294 0.1010 0.1010 0.4114 0.3789 0.3789 0.3553 0.3320 0.1620 0.1672 0.1728 0.1728 0.1896 0.1959 0.2978 0.2978 0.2257 0.2751 0.2719 0.2544 0.2387 0.2429 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.81336883 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402763.17964956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59162399 PAW double counting = 61805.72892192 -60184.43577760 entropy T*S EENTRO = 0.00035559 eigenvalues EBANDS = -2459.61257109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03913052 eV energy without entropy = -417.03948611 energy(sigma->0) = -417.03924905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10313 total energy-change (2. order) :-0.4227120E-01 (-0.2399254E-04) number of electron 674.0000009 magnetization -0.0550517 augmentation part 200.1896746 magnetization -0.0470700 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.338929 electrons x Angstroem Tr[quadrupol] -14397.666798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003361 eV added-field ion interaction -31.155518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22615E-01 rms(broyden)= 0.22615E-01 rms(prec ) = 0.23332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3047 19.2348 8.2127 2.8649 2.3786 2.3786 2.0277 2.0277 1.5759 1.0314 1.0314 1.0521 0.8533 0.8533 0.7785 0.7785 0.6319 0.6319 0.6244 0.6244 0.6119 0.4677 0.4278 0.1002 0.1002 0.3707 0.3707 0.3476 0.1617 0.1672 0.1729 0.1729 0.1896 0.1959 0.3181 0.2951 0.2951 0.2264 0.2700 0.2700 0.2541 0.2386 0.2434 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.49339205 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402766.01851401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55339157 PAW double counting = 61805.10502371 -60183.81956700 entropy T*S EENTRO = 0.00033127 eigenvalues EBANDS = -2448.45005671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08140173 eV energy without entropy = -417.08173300 energy(sigma->0) = -417.08151215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9852 total energy-change (2. order) :-0.2468457E-01 (-0.2029631E-04) number of electron 674.0000009 magnetization -0.0086138 augmentation part 200.1891153 magnetization 0.0027838 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.350500 electrons x Angstroem Tr[quadrupol] -14397.610667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003594 eV added-field ion interaction -35.356347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18339E-01 rms(broyden)= 0.18339E-01 rms(prec ) = 0.19359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3108 19.2337 8.7092 3.0019 2.3820 2.3820 2.0318 2.0318 1.5977 1.2848 1.2848 0.9587 0.9587 0.8834 0.8834 0.6537 0.6537 0.6519 0.6519 0.5969 0.5969 0.4938 0.4237 0.0947 0.0947 0.3921 0.3584 0.3584 0.3477 0.1504 0.1672 0.1717 0.1717 0.1887 0.1960 0.3116 0.2945 0.2932 0.2210 0.2725 0.2687 0.2518 0.2382 0.2433 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.29233010 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402768.99565273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53530820 PAW double counting = 61805.31797961 -60184.03954094 entropy T*S EENTRO = 0.00038375 eigenvalues EBANDS = -2441.27149169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10608630 eV energy without entropy = -417.10647005 energy(sigma->0) = -417.10621422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9912 total energy-change (2. order) :-0.1484840E-01 (-0.1664746E-04) number of electron 674.0000009 magnetization 0.0095400 augmentation part 200.1865941 magnetization 0.0098922 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.359453 electrons x Angstroem Tr[quadrupol] -14397.630155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003780 eV added-field ion interaction -37.331947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14456E-01 rms(broyden)= 0.14456E-01 rms(prec ) = 0.16378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2039 12.9335 8.4330 3.4848 2.4779 1.7682 1.7682 1.5882 1.5882 1.5805 1.3240 0.8423 0.8423 0.6587 0.6587 0.6609 0.6609 0.5897 0.5897 0.5936 0.0660 0.4171 0.0883 0.3704 0.3704 0.3415 0.1329 0.1670 0.1724 0.1724 0.1995 0.1887 0.3147 0.3017 0.2883 0.2740 0.2670 0.2397 0.2417 0.2502 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.31654420 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402771.74008920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52731387 PAW double counting = 61805.38423395 -60184.10352466 entropy T*S EENTRO = 0.00037646 eigenvalues EBANDS = -2436.56038672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12093470 eV energy without entropy = -417.12131116 energy(sigma->0) = -417.12106019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8877 total energy-change (2. order) :-0.5360234E-02 (-0.8474004E-05) number of electron 674.0000009 magnetization 0.0203901 augmentation part 200.1855837 magnetization 0.0151727 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.366936 electrons x Angstroem Tr[quadrupol] -14397.667013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003939 eV added-field ion interaction -38.109182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11063E-01 rms(broyden)= 0.11063E-01 rms(prec ) = 0.12190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2147 13.0649 8.8956 3.8549 2.6488 1.7848 1.7848 1.5866 1.5866 1.5949 1.3572 0.8622 0.8622 0.6456 0.6456 0.6684 0.6684 0.5804 0.5804 0.5915 0.0749 0.0868 0.4450 0.4228 0.1193 0.3719 0.3719 0.3424 0.1670 0.1723 0.1723 0.1982 0.1886 0.3162 0.2982 0.2739 0.2739 0.2658 0.2397 0.2420 0.2503 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.53915032 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402773.45042905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52301258 PAW double counting = 61804.48457803 -60183.19843959 entropy T*S EENTRO = 0.00037778 eigenvalues EBANDS = -2434.07914239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12629494 eV energy without entropy = -417.12667271 energy(sigma->0) = -417.12642086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7556 total energy-change (2. order) :-0.1996362E-02 (-0.3185757E-05) number of electron 674.0000009 magnetization -0.0027354 augmentation part 200.1847709 magnetization -0.0103979 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.370357 electrons x Angstroem Tr[quadrupol] -14397.739430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004013 eV added-field ion interaction -37.359450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95518E-02 rms(broyden)= 0.95517E-02 rms(prec ) = 0.10500E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2449 14.2045 8.8869 4.3315 2.6694 1.8015 1.8015 1.7656 1.5748 1.5748 1.5279 0.8861 0.8861 0.6482 0.6482 0.6823 0.6823 0.6719 0.5869 0.5605 0.5605 0.0814 0.0814 0.4201 0.1154 0.3736 0.3736 0.3432 0.1672 0.1723 0.1723 0.1885 0.2015 0.3150 0.3010 0.2132 0.2851 0.2737 0.2668 0.2395 0.2524 0.2488 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.28880797 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402774.23824639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52149291 PAW double counting = 61804.46787953 -60183.18081708 entropy T*S EENTRO = 0.00035985 eigenvalues EBANDS = -2434.04236548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12829130 eV energy without entropy = -417.12865115 energy(sigma->0) = -417.12841125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7444 total energy-change (2. order) :-0.1613541E-02 (-0.3010860E-05) number of electron 674.0000009 magnetization -0.0029924 augmentation part 200.1849549 magnetization -0.0062871 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.373774 electrons x Angstroem Tr[quadrupol] -14397.807670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004087 eV added-field ion interaction -36.588919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82837E-02 rms(broyden)= 0.82836E-02 rms(prec ) = 0.91003E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2537 14.9069 8.8567 4.2671 2.8075 1.9110 1.9110 1.9481 1.5294 1.5294 1.5274 0.8711 0.8711 0.6873 0.6873 0.7066 0.7066 0.6629 0.5958 0.5958 0.6025 0.0827 0.0827 0.4325 0.4228 0.1150 0.3716 0.3629 0.3416 0.1718 0.1718 0.1671 0.1968 0.1968 0.1881 0.3146 0.3010 0.2816 0.2740 0.2396 0.2465 0.2481 0.2515 0.2664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.05926492 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402774.80494680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51730728 PAW double counting = 61803.96681565 -60182.67887824 entropy T*S EENTRO = 0.00037051 eigenvalues EBANDS = -2434.24443555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12990484 eV energy without entropy = -417.13027535 energy(sigma->0) = -417.13002834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6533 total energy-change (2. order) :-0.5882401E-03 (-0.1014883E-05) number of electron 674.0000009 magnetization -0.0112103 augmentation part 200.1843922 magnetization -0.0144449 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.375225 electrons x Angstroem Tr[quadrupol] -14397.874737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004119 eV added-field ion interaction -35.611449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74933E-02 rms(broyden)= 0.74932E-02 rms(prec ) = 0.83062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2817 15.4245 8.8151 4.8795 2.9037 2.3238 1.8854 1.8854 1.5714 1.5714 1.5449 1.0973 0.8654 0.8654 0.6828 0.6828 0.6226 0.6226 0.6520 0.6359 0.6137 0.6137 0.0840 0.0840 0.1178 0.4218 0.3809 0.3551 0.3551 0.1670 0.1719 0.1719 0.1963 0.1963 0.1881 0.3218 0.3148 0.3011 0.2814 0.2741 0.2385 0.2465 0.2477 0.2518 0.2658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.03670265 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402775.28870106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51654220 PAW double counting = 61804.06823178 -60182.78033500 entropy T*S EENTRO = 0.00036283 eigenvalues EBANDS = -2434.73789388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13049308 eV energy without entropy = -417.13085591 energy(sigma->0) = -417.13061402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7036 total energy-change (2. order) :-0.3506611E-03 (-0.2505250E-05) number of electron 674.0000009 magnetization -0.0122050 augmentation part 200.1837234 magnetization -0.0134052 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.378304 electrons x Angstroem Tr[quadrupol] -14398.016312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004187 eV added-field ion interaction -33.646290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62053E-02 rms(broyden)= 0.62052E-02 rms(prec ) = 0.70208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1408 11.5805 5.8097 4.5697 2.5046 1.3869 1.3869 1.8146 1.8146 1.7719 1.3518 0.8314 0.8314 0.8710 0.6742 0.6742 0.6318 0.6318 0.6445 0.5795 0.4968 0.0875 0.0875 0.1214 0.3948 0.3564 0.3564 0.1670 0.1718 0.1831 0.1932 0.1976 0.3204 0.2973 0.2916 0.2810 0.2428 0.2445 0.2536 0.2598 0.2648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.00179385 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402776.33671687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51605792 PAW double counting = 61803.99090583 -60182.70256930 entropy T*S EENTRO = 0.00036031 eigenvalues EBANDS = -2435.65527287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13084374 eV energy without entropy = -417.13120404 energy(sigma->0) = -417.13096384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6284 total energy-change (2. order) : 0.1821775E-04 (-0.7809506E-06) number of electron 674.0000009 magnetization -0.0132063 augmentation part 200.1835561 magnetization -0.0142408 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.379659 electrons x Angstroem Tr[quadrupol] -14398.079565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004217 eV added-field ion interaction -32.634004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57400E-02 rms(broyden)= 0.57399E-02 rms(prec ) = 0.65003E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1476 11.7885 5.7987 4.9476 2.5267 2.0481 2.0481 1.3667 1.3667 1.6432 1.3685 0.8511 0.8511 0.8215 0.7348 0.7348 0.6358 0.6358 0.6327 0.5685 0.5685 0.0921 0.0921 0.1132 0.3933 0.3669 0.3669 0.1670 0.1728 0.1823 0.1933 0.1972 0.3290 0.3290 0.2974 0.2816 0.2782 0.2420 0.2452 0.2609 0.2609 0.2532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.01404970 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402776.69922885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51525960 PAW double counting = 61803.94399647 -60182.65592846 entropy T*S EENTRO = 0.00036262 eigenvalues EBANDS = -2436.30393399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13082552 eV energy without entropy = -417.13118814 energy(sigma->0) = -417.13094639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5674 total energy-change (2. order) : 0.1415288E-03 (-0.5501714E-06) number of electron 674.0000009 magnetization -0.0079180 augmentation part 200.1832940 magnetization -0.0085675 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.381149 electrons x Angstroem Tr[quadrupol] -14398.150742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004250 eV added-field ion interaction -31.624847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52425E-02 rms(broyden)= 0.52424E-02 rms(prec ) = 0.59851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1474 11.7903 6.0580 5.0910 2.5209 2.1260 2.1260 1.3780 1.3780 1.5645 1.3827 0.9613 0.9613 0.7332 0.7332 0.7165 0.7165 0.7183 0.6211 0.5814 0.5814 0.0925 0.0925 0.4299 0.1141 0.3901 0.3616 0.3616 0.1670 0.1719 0.1818 0.1933 0.1954 0.3251 0.3093 0.2293 0.2871 0.2799 0.2450 0.2450 0.2646 0.2619 0.2530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.02317383 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402777.18864704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51529604 PAW double counting = 61803.92158546 -60182.63386522 entropy T*S EENTRO = 0.00036226 eigenvalues EBANDS = -2436.82318673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13068399 eV energy without entropy = -417.13104625 energy(sigma->0) = -417.13080475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5884 total energy-change (2. order) : 0.1288878E-03 (-0.6678146E-06) number of electron 674.0000009 magnetization 0.0123103 augmentation part 200.1829062 magnetization 0.0110821 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.383050 electrons x Angstroem Tr[quadrupol] -14398.226488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004292 eV added-field ion interaction -30.639759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46632E-02 rms(broyden)= 0.46631E-02 rms(prec ) = 0.53830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1600 11.7443 6.9585 4.5329 2.5172 2.2684 2.2684 1.3670 1.3670 1.5546 1.5546 1.2657 0.8221 0.8221 0.9086 0.7623 0.7623 0.6520 0.6520 0.6177 0.5829 0.5829 0.0934 0.0934 0.3935 0.1197 0.3623 0.3623 0.3359 0.3191 0.1668 0.1719 0.1819 0.1840 0.1933 0.2086 0.3001 0.2872 0.2801 0.2414 0.2458 0.2656 0.2532 0.2592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.00821960 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402777.80846109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51547457 PAW double counting = 61803.87324012 -60182.58570820 entropy T*S EENTRO = 0.00036026 eigenvalues EBANDS = -2437.18827776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13055511 eV energy without entropy = -417.13091537 energy(sigma->0) = -417.13067519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6829 total energy-change (2. order) : 0.2740265E-04 (-0.1611354E-05) number of electron 674.0000009 magnetization 0.0083893 augmentation part 200.1820791 magnetization 0.0036755 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.386282 electrons x Angstroem Tr[quadrupol] -14398.312552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004365 eV added-field ion interaction -29.745732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40355E-02 rms(broyden)= 0.40354E-02 rms(prec ) = 0.46762E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1697 11.7399 7.2582 4.3218 2.6463 2.5649 2.5649 1.8496 1.3744 1.3744 1.4768 1.2587 0.8041 0.8041 0.9327 0.8039 0.8039 0.6579 0.6579 0.6593 0.6326 0.5594 0.4656 0.0933 0.0933 0.1078 0.3819 0.3547 0.3547 0.3201 0.3201 0.1670 0.1720 0.1925 0.1818 0.1818 0.2069 0.2967 0.2878 0.2808 0.2656 0.2602 0.2421 0.2514 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.90217324 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402778.82042030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51586923 PAW double counting = 61803.78010694 -60182.49219836 entropy T*S EENTRO = 0.00036130 eigenvalues EBANDS = -2437.07101715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13052770 eV energy without entropy = -417.13088900 energy(sigma->0) = -417.13064814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6155 total energy-change (2. order) : 0.9275043E-04 (-0.1205835E-05) number of electron 674.0000009 magnetization -0.0111028 augmentation part 200.1817299 magnetization -0.0146749 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.389273 electrons x Angstroem Tr[quadrupol] -14398.400398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004433 eV added-field ion interaction -28.814619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33522E-02 rms(broyden)= 0.33520E-02 rms(prec ) = 0.39315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2185 10.9800 7.5792 5.2291 3.0289 2.2421 2.0637 2.0637 1.5397 1.2088 1.0853 1.0853 0.8699 0.7273 0.7273 0.5901 0.5901 0.6286 0.6286 0.5705 0.1011 0.1011 0.0965 0.3927 0.3927 0.3812 0.3676 0.3332 0.1667 0.1733 0.1822 0.2041 0.3058 0.2987 0.2820 0.2772 0.2400 0.2573 0.2498 0.2498 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.83321882 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402779.69021883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51516309 PAW double counting = 61803.46066852 -60182.17250913 entropy T*S EENTRO = 0.00036115 eigenvalues EBANDS = -2437.13171597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13043495 eV energy without entropy = -417.13079610 energy(sigma->0) = -417.13055533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6930 total energy-change (2. order) : 0.1813365E-03 (-0.1981305E-05) number of electron 674.0000009 magnetization 0.0001871 augmentation part 200.1815272 magnetization 0.0011736 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.391656 electrons x Angstroem Tr[quadrupol] -14399.328269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004488 eV added-field ion interaction -11.462794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28298E-02 rms(broyden)= 0.28296E-02 rms(prec ) = 0.36399E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2488 11.0094 8.5190 5.7899 3.0821 2.2374 2.2374 2.1302 1.4958 1.3511 1.1141 1.1141 0.8631 0.7420 0.7420 0.6193 0.6193 0.6299 0.6299 0.5984 0.0606 0.1011 0.4593 0.1234 0.3920 0.3920 0.3674 0.1667 0.1731 0.1831 0.2038 0.3394 0.3097 0.3097 0.2982 0.2792 0.2760 0.2384 0.2499 0.2499 0.2571 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.18498885 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402780.72215833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51356164 PAW double counting = 61803.08427733 -60181.79676405 entropy T*S EENTRO = 0.00037146 eigenvalues EBANDS = -2453.44912791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13025362 eV energy without entropy = -417.13062507 energy(sigma->0) = -417.13037743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6567 total energy-change (2. order) :-0.7758192E-04 (-0.1254181E-05) number of electron 674.0000009 magnetization 0.0067098 augmentation part 200.1808854 magnetization 0.0058902 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.395713 electrons x Angstroem Tr[quadrupol] -14399.056411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004581 eV added-field ion interaction -17.484792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24600E-02 rms(broyden)= 0.24596E-02 rms(prec ) = 0.29932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2992 11.2074 10.5096 6.2311 3.1670 2.3138 2.3138 2.0342 1.4984 1.3671 1.1323 1.1323 0.8551 0.7842 0.7842 0.6813 0.6813 0.6122 0.6122 0.5232 0.5232 0.0370 0.1031 0.1173 0.4210 0.3949 0.3949 0.3616 0.1667 0.1721 0.1838 0.2036 0.3372 0.3033 0.3033 0.3035 0.2811 0.2762 0.2385 0.2571 0.2501 0.2501 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.16289805 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402781.43960665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51289998 PAW double counting = 61802.99483875 -60181.70706258 entropy T*S EENTRO = 0.00036409 eigenvalues EBANDS = -2446.70926023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13033120 eV energy without entropy = -417.13069528 energy(sigma->0) = -417.13045256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6053 total energy-change (2. order) :-0.1071899E-03 (-0.1020964E-05) number of electron 674.0000009 magnetization 0.0104818 augmentation part 200.1803346 magnetization 0.0087214 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.398904 electrons x Angstroem Tr[quadrupol] -14399.145208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004655 eV added-field ion interaction -16.435604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23877E-02 rms(broyden)= 0.23874E-02 rms(prec ) = 0.29641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3517 13.3755 11.0865 6.2231 3.2098 2.3853 2.3853 1.9539 1.4942 1.3595 1.0942 1.0942 0.9568 0.9568 0.8357 0.6067 0.6067 0.6743 0.6743 0.6115 0.6115 0.0322 0.4492 0.4492 0.1058 0.1143 0.4004 0.3426 0.3426 0.1667 0.1729 0.1838 0.2016 0.2148 0.3242 0.2988 0.2988 0.3019 0.2759 0.2656 0.2553 0.2437 0.2437 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.21201165 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402782.19667582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51247002 PAW double counting = 61802.95795128 -60181.67031206 entropy T*S EENTRO = 0.00036082 eigenvalues EBANDS = -2447.00084168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13043839 eV energy without entropy = -417.13079921 energy(sigma->0) = -417.13055866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5749 total energy-change (2. order) :-0.9697924E-04 (-0.6479204E-06) number of electron 674.0000009 magnetization 0.0083854 augmentation part 200.1799327 magnetization 0.0063286 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.401206 electrons x Angstroem Tr[quadrupol] -14399.109556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004709 eV added-field ion interaction -17.727500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20656E-02 rms(broyden)= 0.20654E-02 rms(prec ) = 0.24367E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4232 15.9798 11.0816 6.1874 3.5792 2.4061 2.1734 2.0026 2.0026 1.5685 1.3273 1.1284 1.1284 0.8417 0.8417 0.7838 0.7838 0.5652 0.5652 0.6214 0.6214 0.6118 0.0314 0.4812 0.0963 0.1131 0.3788 0.3672 0.3672 0.3445 0.1668 0.1727 0.1890 0.1838 0.2022 0.3094 0.2979 0.2979 0.2923 0.2768 0.2643 0.2527 0.2471 0.2471 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.92006205 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402782.79683913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51222173 PAW double counting = 61802.96797082 -60181.68062078 entropy T*S EENTRO = 0.00036432 eigenvalues EBANDS = -2445.10829178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13053537 eV energy without entropy = -417.13089969 energy(sigma->0) = -417.13065681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5886 total energy-change (2. order) :-0.1643301E-03 (-0.5790643E-06) number of electron 674.0000009 magnetization 0.0032269 augmentation part 200.1796496 magnetization 0.0019456 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.403753 electrons x Angstroem Tr[quadrupol] -14399.804962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004769 eV added-field ion interaction -4.588977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17180E-02 rms(broyden)= 0.17177E-02 rms(prec ) = 0.19455E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0660 9.9558 4.9977 3.0117 2.3318 2.1378 1.7800 1.7800 1.6852 1.3750 1.2437 1.0243 1.0243 0.9761 0.0180 0.7294 0.7294 0.6922 0.6167 0.5574 0.5180 0.5180 0.1043 0.1666 0.1793 0.1830 0.1928 0.2133 0.3780 0.3642 0.3410 0.3410 0.3197 0.2437 0.2485 0.2993 0.2601 0.2671 0.2689 0.2784 0.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.05852479 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402783.33188745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51167131 PAW double counting = 61802.92207983 -60181.63491479 entropy T*S EENTRO = 0.00036520 eigenvalues EBANDS = -2457.71113597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13069970 eV energy without entropy = -417.13106489 energy(sigma->0) = -417.13082143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6086 total energy-change (2. order) :-0.1689259E-03 (-0.4995359E-06) number of electron 674.0000009 magnetization 0.0032601 augmentation part 200.1795210 magnetization 0.0028360 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.404477 electrons x Angstroem Tr[quadrupol] -14400.056589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004786 eV added-field ion interaction 0.230005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12018E-02 rms(broyden)= 0.12015E-02 rms(prec ) = 0.13442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0726 10.0117 5.0720 3.4838 2.2899 2.2899 1.7452 1.7452 1.7537 1.3397 1.3397 1.1288 1.1288 0.9374 0.7495 0.7495 0.6847 0.0180 0.6153 0.5795 0.5473 0.5348 0.1230 0.3829 0.3829 0.1667 0.1809 0.1809 0.1804 0.3543 0.2065 0.3368 0.3171 0.3044 0.2953 0.2359 0.2800 0.2766 0.2691 0.2660 0.2490 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87749007 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402783.46182291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51088629 PAW double counting = 61802.83942262 -60181.55177884 entropy T*S EENTRO = 0.00036445 eigenvalues EBANDS = -2462.40002771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13086862 eV energy without entropy = -417.13123307 energy(sigma->0) = -417.13099011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5282 total energy-change (2. order) :-0.2571555E-04 (-0.4174535E-06) number of electron 674.0000009 magnetization 0.0030555 augmentation part 200.1792856 magnetization 0.0027832 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.406410 electrons x Angstroem Tr[quadrupol] -14400.201813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004832 eV added-field ion interaction 2.656243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11130E-02 rms(broyden)= 0.11126E-02 rms(prec ) = 0.12172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0805 10.2085 5.1577 3.9030 2.2928 2.2928 1.8811 1.6677 1.6677 1.4165 1.4165 1.2017 1.0982 0.9384 0.8217 0.7232 0.6815 0.6815 0.0132 0.6199 0.5464 0.5358 0.4322 0.1300 0.3830 0.3677 0.1668 0.1760 0.1760 0.1833 0.3481 0.3390 0.2067 0.3152 0.3025 0.2916 0.2359 0.2457 0.2457 0.2553 0.2678 0.2678 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.30368166 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402783.89587883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51052101 PAW double counting = 61802.75023200 -60181.46215672 entropy T*S EENTRO = 0.00036206 eigenvalues EBANDS = -2464.39225291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13089434 eV energy without entropy = -417.13125640 energy(sigma->0) = -417.13101503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4157 total energy-change (2. order) : 0.7034643E-05 (-0.1378702E-06) number of electron 674.0000009 magnetization 0.0030555 augmentation part 200.1792856 magnetization 0.0027832 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.406978 electrons x Angstroem Tr[quadrupol] -14400.272588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004846 eV added-field ion interaction 3.874218 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.52164355 Ewald energy TEWEN = 352797.10396408 -Hartree energ DENC = -402784.06516441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51036381 PAW double counting = 61802.70168040 -60181.41322373 entropy T*S EENTRO = 0.00036434 eigenvalues EBANDS = -2465.44114866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13088730 eV energy without entropy = -417.13125165 energy(sigma->0) = -417.13100875 -------------------------------------------------------------------------------------------------------- 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 -73.7252 2 -73.7107 3 -73.7240 4 -73.7174 5 -73.7286 6 -73.7248 7 -73.7269 8 -73.7241 9 -73.7208 10 -73.7151 11 -73.7199 12 -73.7096 13 -73.7180 14 -73.7006 15 -73.7268 16 -73.7229 17 -74.2337 18 -74.2506 19 -74.2406 20 -74.2348 21 -74.2251 22 -74.2408 23 -74.2413 24 -74.2563 25 -74.2443 26 -74.2375 27 -74.2319 28 -74.2327 29 -74.2413 30 -74.2384 31 -74.2308 32 -74.2563 33 -74.2960 34 -74.2284 35 -74.2648 36 -74.2413 37 -74.2165 38 -74.2229 39 -74.2323 40 -74.2225 41 -74.2485 42 -74.2364 43 -74.2458 44 -74.2427 45 -74.2295 46 -74.2393 47 -74.2506 48 -74.2254 49 -73.9258 50 -73.6736 51 -73.7454 52 -73.6937 53 -73.7516 54 -73.7169 55 -73.7434 56 -73.7341 57 -73.7104 58 -73.7293 59 -73.7228 60 -73.7237 61 -73.7531 62 -73.7447 63 -73.7260 64 -73.7256 65 -40.8003 66 -40.4094 67 -39.6252 68 -39.8412 69 -77.4150 70 -76.1203 71 -77.3685 72 -77.3030 73 -95.4062 E-fermi : -0.0696 XC(G=0): -5.1461 alpha+bet : -5.3781 Fermi energy: -0.0696050138 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0358 1.00000 2 -21.9072 1.00000 3 -21.6984 1.00000 4 -20.6292 1.00000 5 -11.0905 1.00000 6 -9.6841 1.00000 7 -9.6022 1.00000 8 -8.4966 1.00000 9 -8.3121 1.00000 10 -7.8499 1.00000 11 -7.8444 1.00000 12 -7.8387 1.00000 13 -7.8330 1.00000 14 -7.8302 1.00000 15 -7.8255 1.00000 16 -7.5759 1.00000 17 -7.3652 1.00000 18 -7.2550 1.00000 19 -7.1995 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1.00000 124 -4.0697 1.00000 125 -4.0611 1.00000 126 -4.0527 1.00000 127 -4.0490 1.00000 128 -4.0412 1.00000 129 -4.0385 1.00000 130 -4.0171 1.00000 131 -3.9741 1.00000 132 -3.9730 1.00000 133 -3.9663 1.00000 134 -3.9282 1.00000 135 -3.9158 1.00000 136 -3.9059 1.00000 137 -3.9047 1.00000 138 -3.9008 1.00000 139 -3.8903 1.00000 140 -3.8865 1.00000 141 -3.7812 1.00000 142 -3.7658 1.00000 143 -3.7623 1.00000 144 -3.7581 1.00000 145 -3.7526 1.00000 146 -3.7409 1.00000 147 -3.7390 1.00000 148 -3.7348 1.00000 149 -3.7236 1.00000 150 -3.6291 1.00000 151 -3.6270 1.00000 152 -3.5453 1.00000 153 -3.5312 1.00000 154 -3.5295 1.00000 155 -3.5235 1.00000 156 -3.5173 1.00000 157 -3.5035 1.00000 158 -3.4695 1.00000 159 -3.4415 1.00000 160 -3.4382 1.00000 161 -3.4336 1.00000 162 -3.2805 1.00000 163 -3.2791 1.00000 164 -3.2711 1.00000 165 -3.2701 1.00000 166 -3.2650 1.00000 167 -3.2522 1.00000 168 -3.1809 1.00000 169 -3.1715 1.00000 170 -3.1696 1.00000 171 -3.1625 1.00000 172 -3.1585 1.00000 173 -3.1525 1.00000 174 -3.1492 1.00000 175 -3.1277 1.00000 176 -3.1189 1.00000 177 -3.1068 1.00000 178 -3.1044 1.00000 179 -3.0857 1.00000 180 -3.0837 1.00000 181 -3.0800 1.00000 182 -3.0770 1.00000 183 -3.0732 1.00000 184 -3.0703 1.00000 185 -3.0683 1.00000 186 -3.0639 1.00000 187 -3.0600 1.00000 188 -3.0570 1.00000 189 -3.0543 1.00000 190 -3.0528 1.00000 191 -3.0490 1.00000 192 -3.0458 1.00000 193 -3.0408 1.00000 194 -3.0355 1.00000 195 -3.0288 1.00000 196 -3.0006 1.00000 197 -2.9412 1.00000 198 -2.9342 1.00000 199 -2.9300 1.00000 200 -2.9261 1.00000 201 -2.9212 1.00000 202 -2.9067 1.00000 203 -2.8952 1.00000 204 -2.8737 1.00000 205 -2.8611 1.00000 206 -2.8524 1.00000 207 -2.8443 1.00000 208 -2.8168 1.00000 209 -2.7932 1.00000 210 -2.7781 1.00000 211 -2.7747 1.00000 212 -2.7667 1.00000 213 -2.7576 1.00000 214 -2.7449 1.00000 215 -2.7404 1.00000 216 -2.7261 1.00000 217 -2.6075 1.00000 218 -2.4701 1.00000 219 -2.3811 1.00000 220 -2.3722 1.00000 221 -2.3650 1.00000 222 -2.3577 1.00000 223 -2.3521 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-.337E+01 0.884E-03 0.273E-02 0.372E-02 ----------------------------------------------------------------------------------------------- -.477E+02 0.352E+01 -.826E+01 0.114E-12 0.483E-12 0.955E-11 0.477E+02 -.350E+01 0.830E+01 0.435E-03 -.172E-01 -.384E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00694 6.36853 0.02009 0.006985 0.003172 -0.013707 9.62258 8.76877 0.01199 0.005640 -0.006306 0.001770 8.23903 6.36969 0.02090 -0.004665 -0.006459 -0.036359 6.85023 8.76966 0.01923 -0.001454 0.002263 -0.021986 12.39406 3.96665 0.02265 0.001741 -0.001543 -0.010962 11.01084 1.56536 0.02931 -0.001366 -0.002543 -0.023207 9.62413 3.96727 0.02197 -0.000028 -0.007943 -0.026398 2.69690 1.56896 0.02461 -0.003915 -0.002824 0.004510 15.16470 8.76872 0.02211 -0.004007 -0.003845 -0.020597 13.77639 6.36826 0.01668 0.003582 -0.000002 -0.014193 12.39310 8.76702 0.01856 0.000707 -0.003063 -0.005279 5.46414 6.36951 0.01560 -0.008879 -0.007435 -0.036550 8.23680 1.56349 0.02505 -0.005257 -0.007530 -0.017469 6.85207 3.96518 0.01687 -0.004374 -0.003038 -0.013984 5.46311 1.56547 0.02748 0.013011 0.001778 0.007382 4.07801 3.96466 0.02417 0.003875 0.001846 -0.009527 12.39312 7.16425 2.31564 0.012435 0.002519 -0.003957 11.00981 4.76386 2.31642 0.030695 -0.009251 -0.042902 9.62626 7.16640 2.31517 0.000744 0.006436 -0.039399 13.78114 4.76309 2.31492 0.007843 0.007065 -0.024508 11.01037 9.56408 2.31796 0.006122 -0.000414 -0.000769 4.09120 2.36858 2.33699 0.000057 0.008165 -0.017627 8.24272 9.56889 2.31127 0.001164 0.033267 -0.031463 12.40546 2.36536 2.32380 0.015951 0.009792 -0.003628 8.24097 4.76034 2.30906 -0.007966 0.011181 -0.050195 6.85208 7.16577 2.30355 -0.008413 0.005862 -0.042823 5.46860 4.76172 2.30642 -0.005702 0.003969 -0.020086 15.16401 7.16360 2.30716 0.001493 0.001121 -0.022351 9.62473 2.36249 2.31693 0.005442 -0.005684 -0.025401 13.77813 9.56636 2.32146 0.003270 -0.008045 -0.011852 6.85207 2.36444 2.32149 -0.005112 0.006850 -0.008475 16.55341 9.56820 2.31971 0.006753 -0.002430 -0.013478 5.47571 3.16637 4.59165 -0.003580 0.014657 0.038787 4.07703 5.56171 4.55032 0.001038 0.009013 0.043045 2.70090 3.16122 4.58929 0.032800 0.017313 0.043422 12.39082 5.55721 4.57030 0.027881 -0.000436 0.016249 6.84846 0.76096 4.58484 0.012603 0.001140 0.008498 11.01005 7.96239 4.57710 -0.000406 0.010609 0.022060 4.08108 0.76182 4.58184 0.018162 0.035467 0.025603 13.78243 7.97002 4.56815 0.003727 0.001913 0.017191 9.63273 5.55703 4.56389 0.004276 0.037413 -0.034636 8.24933 3.15134 4.56342 -0.004250 0.025989 -0.047635 6.86080 5.57000 4.53742 0.016336 0.012975 -0.001826 11.02218 3.14890 4.56839 0.019432 -0.003504 -0.012392 8.23697 7.98407 4.55200 0.002377 0.009346 -0.006596 1.31469 0.76634 4.58315 -0.003703 0.023448 0.003430 5.46599 7.98001 4.55590 0.012864 -0.010760 -0.000095 9.62817 0.76263 4.58163 -0.008475 0.007167 0.007836 6.84303 3.96163 6.80759 0.035477 -0.022444 0.076217 5.45660 1.54102 6.89287 0.030442 0.060380 -0.022308 4.04866 3.97319 6.87660 0.062659 0.042738 0.044251 8.24061 1.54759 6.87935 0.004677 0.036171 -0.035369 5.47058 6.39641 6.79496 0.014495 -0.010061 0.011407 15.16545 8.76513 6.88682 -0.003233 0.020810 -0.039127 13.76304 6.37654 6.84496 0.051822 -0.004785 0.005957 12.39246 8.75990 6.88682 0.027598 0.031385 -0.019397 2.69200 1.55576 6.89386 0.007973 0.020912 -0.010887 12.39172 3.95915 6.88727 0.013625 0.011544 -0.044947 11.01380 1.55417 6.89056 -0.011262 0.023212 -0.026670 9.66126 3.95358 6.83697 -0.000678 0.042226 -0.075334 9.63040 8.77211 6.88608 -0.013466 -0.006673 -0.044693 8.27460 6.41006 6.80656 -0.026582 -0.043057 0.027994 6.85599 8.77424 6.88318 0.019254 -0.006820 -0.061881 11.01768 6.36308 6.88731 -0.021695 0.021895 -0.060921 8.19868 3.81032 9.25637 -0.030287 0.018102 -0.229638 8.03308 5.32073 8.91509 -0.389630 -0.326424 -0.095636 5.55508 4.74453 9.41466 -0.249803 0.085244 -0.024624 4.63882 5.98650 9.36207 -0.128578 -0.040153 -0.054751 7.50383 4.47840 9.05773 -0.005125 0.130382 0.051190 4.60475 5.00770 9.37520 0.249827 -0.202009 0.188352 8.77945 3.87735 11.23182 0.250401 0.416730 0.202736 6.59714 5.12687 11.73214 0.655896 0.046295 -0.043101 7.42585 3.93572 11.74636 -0.741261 -0.564278 0.753708 ----------------------------------------------------------------------------------- total drift: -0.000124 0.001282 -0.001592 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8469639635 eV energy without entropy= -454.8473283057 energy(sigma->0) = -454.84708541 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.215 7.202 7.792 2 0.375 0.213 7.203 7.791 3 0.375 0.215 7.202 7.792 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.202 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.203 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.204 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.204 7.792 15 0.375 0.215 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 7.838 19 0.366 0.273 7.198 7.837 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 0.366 0.273 7.197 7.836 24 0.366 0.274 7.196 7.835 25 0.366 0.275 7.198 7.839 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 7.196 7.835 33 0.367 0.277 7.187 7.832 34 0.366 0.273 7.200 7.839 35 0.366 0.275 7.193 7.833 36 0.365 0.273 7.198 7.836 37 0.364 0.272 7.200 7.835 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 7.840 42 0.367 0.275 7.199 7.841 43 0.368 0.276 7.200 7.843 44 0.367 0.275 7.199 7.840 45 0.367 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 0.228 7.200 7.788 50 0.374 0.211 7.210 7.795 51 0.361 0.211 7.206 7.778 52 0.375 0.213 7.209 7.797 53 0.376 0.218 7.218 7.812 54 0.375 0.215 7.203 7.793 55 0.377 0.217 7.206 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.216 7.203 7.794 59 0.376 0.215 7.202 7.793 60 0.377 0.217 7.218 7.812 61 0.377 0.218 7.199 7.794 62 0.383 0.222 7.220 7.825 63 0.376 0.216 7.202 7.794 64 0.376 0.216 7.203 7.795 65 1.157 0.637 0.355 2.149 66 1.131 0.617 0.334 2.082 67 1.163 0.643 0.345 2.151 68 1.175 0.629 0.349 2.153 69 0.148 0.639 0.000 0.787 70 0.148 0.637 0.000 0.785 71 0.155 0.624 0.000 0.779 72 0.156 0.621 0.000 0.777 73 0.522 0.694 0.113 1.330 -------------------------------------------------- tot 29.45 21.39 462.37 513.21 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): 6715.302 User time (sec): 5366.261 System time (sec): 1349.042 Elapsed time (sec): 6719.888 Maximum memory used (kb): 214724. Average memory used (kb): N/A Minor page faults: 421900 Major page faults: 8 Voluntary context switches: 3609