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 11:11:04 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 2 2.77 10 2.77 7 2.77 5 2.77 11 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 6 2.77 16 2.77 8 2.77 20 2.79 18 2.79 24 2.80 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.80 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 25 2.79 18 2.79 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 2 2.77 5 2.77 4 2.77 23 2.79 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 10 2.77 12 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.78 16 2.78 28 2.80 20 2.80 17 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 10 2.78 27 2.79 26 2.79 28 2.80 13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 7 2.77 6 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 3 2.77 16 2.77 12 2.77 27 2.78 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 8 2.77 13 2.77 16 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 19 2.77 21 2.77 40 2.77 36 2.77 38 2.77 30 2.77 28 2.77 20 2.77 18 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 20 2.77 24 2.77 29 2.77 19 2.77 17 2.77 44 2.78 7 2.79 5 2.79 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 17 2.77 21 2.77 38 2.77 18 2.77 23 2.77 26 2.78 25 2.78 1 2.79 3 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.75 18 2.77 24 2.77 36 2.77 17 2.77 28 2.77 27 2.77 22 2.78 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 30 2.77 17 2.77 39 2.77 19 2.77 37 2.77 23 2.77 31 2.77 22 2.77 38 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.75 35 2.77 27 2.77 23 2.77 31 2.77 21 2.77 39 2.77 24 2.77 20 2.78 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.75 24 2.77 22 2.77 21 2.77 19 2.77 39 2.77 32 2.78 26 2.78 46 2.78 4 2.79 8 2.79 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 20 2.77 18 2.77 29 2.77 46 2.77 32 2.77 22 2.77 6 2.79 8 2.80 5 2.80 25 0.495 0.495 0.080- 43 2.74 41 2.76 42 2.77 18 2.77 29 2.77 31 2.77 27 2.78 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.74 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 19 2.78 25 2.78 23 2.78 3 2.79 4 2.79 12 2.79 27 0.244 0.496 0.079- 43 2.75 34 2.76 22 2.77 20 2.77 31 2.77 33 2.77 28 2.77 26 2.77 25 2.78 14 2.78 16 2.79 12 2.79 28 0.994 0.746 0.080- 34 2.75 40 2.77 32 2.77 17 2.77 26 2.77 20 2.77 30 2.77 27 2.77 47 2.77 9 2.79 12 2.80 10 2.80 29 0.745 0.246 0.080- 42 2.74 44 2.76 30 2.77 31 2.77 25 2.77 32 2.77 18 2.77 24 2.77 48 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 31 2.77 37 2.77 21 2.77 29 2.77 17 2.77 28 2.77 32 2.77 48 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 33 2.75 42 2.76 30 2.77 29 2.77 22 2.77 25 2.77 21 2.77 27 2.77 37 2.77 13 2.79 15 2.80 14 2.80 32 0.995 0.996 0.080- 47 2.76 48 2.76 46 2.76 26 2.77 28 2.77 29 2.77 30 2.77 24 2.77 23 2.78 9 2.80 6 2.80 4 2.80 33 0.328 0.328 0.157- 49 2.74 22 2.75 31 2.75 39 2.76 37 2.77 27 2.77 35 2.78 34 2.78 43 2.78 51 2.79 42 2.79 50 2.83 34 0.077 0.579 0.157- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.78 40 2.78 33 2.78 53 2.78 43 2.78 47 2.78 51 2.80 55 2.81 35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 2.77 36 2.77 34 2.78 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 55 2.77 20 2.77 34 2.77 38 2.77 35 2.77 44 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.76 33 2.77 30 2.77 21 2.77 38 2.77 39 2.77 42 2.77 31 2.77 48 2.78 52 2.79 50 2.80 56 2.80 38 0.578 0.829 0.158- 41 2.77 37 2.77 19 2.77 17 2.77 40 2.77 21 2.77 36 2.77 45 2.77 39 2.77 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.158- 45 2.75 33 2.76 21 2.77 37 2.77 35 2.77 46 2.77 22 2.77 38 2.77 23 2.77 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.158- 30 2.76 48 2.76 37 2.76 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 62 2.75 36 2.76 25 2.76 19 2.76 38 2.77 43 2.78 42 2.78 44 2.78 60 2.78 45 2.80 64 2.82 42 0.580 0.328 0.157- 29 2.74 49 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.78 60 2.78 33 2.79 43 2.79 52 2.81 43 0.328 0.579 0.156- 25 2.74 26 2.74 27 2.75 47 2.78 49 2.78 41 2.78 34 2.78 53 2.78 33 2.78 45 2.79 42 2.79 62 2.79 44 0.829 0.327 0.158- 35 2.75 24 2.76 46 2.76 60 2.76 29 2.76 48 2.77 42 2.77 36 2.77 18 2.78 41 2.78 58 2.80 59 2.82 45 0.327 0.831 0.157- 23 2.75 62 2.75 39 2.75 46 2.75 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.80 61 2.82 63 2.82 46 0.078 0.079 0.158- 45 2.75 44 2.76 35 2.76 32 2.76 47 2.77 48 2.77 39 2.77 24 2.77 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 46 2.77 45 2.77 40 2.77 26 2.77 28 2.77 43 2.78 34 2.78 63 2.81 54 2.81 48 0.829 0.078 0.158- 42 2.76 47 2.76 32 2.76 40 2.76 44 2.77 46 2.77 30 2.77 29 2.78 37 2.78 52 2.79 59 2.80 54 2.80 49 0.412 0.410 0.234- 33 2.74 42 2.75 50 2.77 52 2.77 43 2.78 53 2.79 51 2.79 60 2.80 62 2.83 50 0.412 0.160 0.237- 61 2.75 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 37 2.80 39 2.80 33 2.83 51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.79 55 2.79 49 2.79 34 2.80 53 2.80 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.79 48 2.79 37 2.79 42 2.81 53 0.161 0.663 0.235- 47 2.75 54 2.77 63 2.78 34 2.78 43 2.78 49 2.79 55 2.79 62 2.80 51 2.80 54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.909 0.663 0.235- 64 2.75 56 2.76 36 2.77 54 2.77 58 2.77 40 2.77 51 2.79 53 2.79 34 2.81 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.76 52 2.77 64 2.77 54 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 58 2.77 50 2.78 46 2.79 39 2.81 35 2.82 58 0.911 0.411 0.237- 60 2.74 51 2.75 64 2.77 59 2.77 55 2.77 57 2.77 44 2.80 35 2.81 36 2.81 59 0.912 0.161 0.237- 63 2.76 60 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81 44 2.82 60 0.664 0.411 0.235- 58 2.74 59 2.76 44 2.76 64 2.77 66 2.78 42 2.78 41 2.78 52 2.79 49 2.80 62 2.81 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.76 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.234- 66 2.15 61 2.74 45 2.75 64 2.75 41 2.75 63 2.76 43 2.79 53 2.80 60 2.81 49 2.83 63 0.161 0.913 0.237- 57 2.75 62 2.76 59 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.81 36 2.81 41 2.82 65 0.535 0.422 0.331- 69 1.02 71 1.51 66 1.67 73 1.92 66 0.464 0.570 0.301- 69 1.00 65 1.67 62 2.15 60 2.78 67 0.249 0.501 0.328- 70 0.98 68 1.57 68 0.107 0.641 0.327- 70 0.98 67 1.57 69 0.445 0.504 0.319- 66 1.00 65 1.02 70 0.153 0.543 0.318- 68 0.98 67 0.98 71 0.588 0.340 0.375- 65 1.51 72 0.350 0.457 0.402- 73 0.469 0.472 0.393- 65 1.92 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660673830 0.662980330 0.000836000 0.411021560 0.912919630 0.000666370 0.410974100 0.663097660 0.000900830 0.160769400 0.912942140 0.001011070 0.910666130 0.412997860 0.000932010 0.911086100 0.162729940 0.001270100 0.660898540 0.412949590 0.000988720 0.160986020 0.163047760 0.000912720 0.910770820 0.913003890 0.001156830 0.910494500 0.663115320 0.000712070 0.660708640 0.912964450 0.000846160 0.160906570 0.663019140 0.000739810 0.660881370 0.162808670 0.001080430 0.411193050 0.412724210 0.000921250 0.410940620 0.162736880 0.000951400 0.160911920 0.412742240 0.000736780 0.744231540 0.745930980 0.079818560 0.744553050 0.495622460 0.079887860 0.494661120 0.745967910 0.079814640 0.994232580 0.495778460 0.079545470 0.494643750 0.995764790 0.079993030 0.244845910 0.245790760 0.079939440 0.244612530 0.996165720 0.079657100 0.994683010 0.245691730 0.080054970 0.494887680 0.495440030 0.079745730 0.244374650 0.745827830 0.079680650 0.244480880 0.495554320 0.079317280 0.994313900 0.745817400 0.079733090 0.744655960 0.245525250 0.080071130 0.744253130 0.995919410 0.080128990 0.494819510 0.245582240 0.080011170 0.994509650 0.995583210 0.080376930 0.328129760 0.327850910 0.157051770 0.077437040 0.578512260 0.156509610 0.077446340 0.328174390 0.157434080 0.827598940 0.578342010 0.157405030 0.577890390 0.078568520 0.157935760 0.578040810 0.828684130 0.157766500 0.327923150 0.078839150 0.157777400 0.827516020 0.829533810 0.157538270 0.578846400 0.578549110 0.157127770 0.579751640 0.327574570 0.157212100 0.328091580 0.579044700 0.156303960 0.829465940 0.327370390 0.157596690 0.326845150 0.831208960 0.156859050 0.078034740 0.078745350 0.157952870 0.077747020 0.829259890 0.157692510 0.828507220 0.078361490 0.158089100 0.411587280 0.410375560 0.233965390 0.411747840 0.160465320 0.237256050 0.159717780 0.410399730 0.235108530 0.662167800 0.160599460 0.236764710 0.160957830 0.662639510 0.234578940 0.911086510 0.911651080 0.237362210 0.909077550 0.662614350 0.235457790 0.661047470 0.911736930 0.237188270 0.161198670 0.160973610 0.237114860 0.911143620 0.411494360 0.237065420 0.911699340 0.161102730 0.237441540 0.663925100 0.411067770 0.235298680 0.411333360 0.912857170 0.237043700 0.411591570 0.666029470 0.234102470 0.161155300 0.912746140 0.237192950 0.661563750 0.661977000 0.237180840 0.534743460 0.421889910 0.331379950 0.464138730 0.569606690 0.300812860 0.249299440 0.501237630 0.328465840 0.106850730 0.641039880 0.327171130 0.444697060 0.503859660 0.318729320 0.152903610 0.543377860 0.318037280 0.587817630 0.340412020 0.375448960 0.349967200 0.456648570 0.401585080 0.468831390 0.472155190 0.393337550 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 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) 0.66067383 0.66298033 0.00083600 0.41102156 0.91291963 0.00066637 0.41097410 0.66309766 0.00090083 0.16076940 0.91294214 0.00101107 0.91066613 0.41299786 0.00093201 0.91108610 0.16272994 0.00127010 0.66089854 0.41294959 0.00098872 0.16098602 0.16304776 0.00091272 0.91077082 0.91300389 0.00115683 0.91049450 0.66311532 0.00071207 0.66070864 0.91296445 0.00084616 0.16090657 0.66301914 0.00073981 0.66088137 0.16280867 0.00108043 0.41119305 0.41272421 0.00092125 0.41094062 0.16273688 0.00095140 0.16091192 0.41274224 0.00073678 0.74423154 0.74593098 0.07981856 0.74455305 0.49562246 0.07988786 0.49466112 0.74596791 0.07981464 0.99423258 0.49577846 0.07954547 0.49464375 0.99576479 0.07999303 0.24484591 0.24579076 0.07993944 0.24461253 0.99616572 0.07965710 0.99468301 0.24569173 0.08005497 0.49488768 0.49544003 0.07974573 0.24437465 0.74582783 0.07968065 0.24448088 0.49555432 0.07931728 0.99431390 0.74581740 0.07973309 0.74465596 0.24552525 0.08007113 0.74425313 0.99591941 0.08012899 0.49481951 0.24558224 0.08001117 0.99450965 0.99558321 0.08037693 0.32812976 0.32785091 0.15705177 0.07743704 0.57851226 0.15650961 0.07744634 0.32817439 0.15743408 0.82759894 0.57834201 0.15740503 0.57789039 0.07856852 0.15793576 0.57804081 0.82868413 0.15776650 0.32792315 0.07883915 0.15777740 0.82751602 0.82953381 0.15753827 0.57884640 0.57854911 0.15712777 0.57975164 0.32757457 0.15721210 0.32809158 0.57904470 0.15630396 0.82946594 0.32737039 0.15759669 0.32684515 0.83120896 0.15685905 0.07803474 0.07874535 0.15795287 0.07774702 0.82925989 0.15769251 0.82850722 0.07836149 0.15808910 0.41158728 0.41037556 0.23396539 0.41174784 0.16046532 0.23725605 0.15971778 0.41039973 0.23510853 0.66216780 0.16059946 0.23676471 0.16095783 0.66263951 0.23457894 0.91108651 0.91165108 0.23736221 0.90907755 0.66261435 0.23545779 0.66104747 0.91173693 0.23718827 0.16119867 0.16097361 0.23711486 0.91114362 0.41149436 0.23706542 0.91169934 0.16110273 0.23744154 0.66392510 0.41106777 0.23529868 0.41133336 0.91285717 0.23704370 0.41159157 0.66602947 0.23410247 0.16115530 0.91274614 0.23719295 0.66156375 0.66197700 0.23718084 0.53474346 0.42188991 0.33137995 0.46413873 0.56960669 0.30081286 0.24929944 0.50123763 0.32846584 0.10685073 0.64103988 0.32717113 0.44469706 0.50385966 0.31872932 0.15290361 0.54337786 0.31803728 0.58781763 0.34041202 0.37544896 0.34996720 0.45664857 0.40158508 0.46883139 0.47215519 0.39333755 position of ions in cartesian coordinates (Angst): 11.00002189 6.36562980 0.02428782 9.61767819 8.76543109 0.01935966 8.23227659 6.36675635 0.02617128 6.84328253 8.76564722 0.02937402 12.38589616 3.96541400 0.02707714 11.00320482 1.56245745 0.03689947 9.61648051 3.96495054 0.02872470 2.68868274 1.56550901 0.02651672 15.15881490 8.76624012 0.03360870 13.77050676 6.36692591 0.02068735 12.38618211 8.76586144 0.02458299 5.45936785 6.36600243 0.02149326 8.22964666 1.56321338 0.03138910 6.84677156 3.96278654 0.02676453 5.45818082 1.56252408 0.02764046 4.07202988 3.96295966 0.02140524 12.38625051 7.16208349 2.31892168 11.00224248 4.75873711 2.32093501 9.61949316 7.16243807 2.31880779 13.77127901 4.76023495 2.31098775 11.00403691 9.56087192 2.32399045 4.07711050 2.35996894 2.32243353 8.23418854 9.56472146 2.31423087 12.38992979 2.35901810 2.32578996 8.23321643 4.75698550 2.31680579 6.84381580 7.16109309 2.31491506 5.45761506 4.75808286 2.30435828 15.15825877 7.16099294 2.31643857 9.61698225 2.35741963 2.32625944 13.77228805 9.56235651 2.32794042 6.84738666 2.35796683 2.32451746 16.54499312 9.55912847 2.33514367 5.45536642 3.14787246 4.56273270 4.06549000 5.55460655 4.54698164 2.67785783 3.15097836 4.57383973 12.38151551 5.55297188 4.57299575 6.84255304 0.75437851 4.58841474 11.00244854 7.95664087 4.58349733 4.07269170 0.75697697 4.58381400 13.77306518 7.96479910 4.57686670 9.62476925 5.55496036 4.56494068 8.24354093 3.14521917 4.56739067 6.84742314 5.55971879 4.54100702 11.01096632 3.14325873 4.57856394 8.23146387 7.98088312 4.55713372 1.30168414 0.75607635 4.58891183 5.45893347 7.96216905 4.58134774 9.61996889 0.75239070 4.59286964 6.83812273 3.94023589 6.79725886 5.45453811 1.54071362 6.89286047 4.04580498 3.94046796 6.83046984 8.23166253 1.54200157 6.87858586 5.45783171 6.36235740 6.81508397 15.15481569 8.75325107 6.89594468 13.75202008 6.36211583 6.84061668 12.38313399 8.75407536 6.89089130 2.67954242 1.54559398 6.88875856 12.38285547 3.95097809 6.88732221 11.00098339 1.54683373 6.89824940 9.63960390 3.94688217 6.83599415 9.62078884 8.76483138 6.88669119 8.25537476 6.39490623 6.80124137 6.84647445 8.76376532 6.89102726 11.00432644 6.35599629 6.89067544 8.26737208 4.05079134 9.62738678 8.30344504 5.46909939 8.73933909 5.54254309 4.81265137 9.54272485 4.73821530 6.15496777 9.50511040 7.72343188 4.83782689 9.25985546 4.70741448 5.21726232 9.23975003 8.40413150 3.26847841 10.90769780 6.41145920 4.38452789 11.66701512 7.81525464 4.53341526 11.42740449 -------------------------------------------------------------------------------------------------------- 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 4612 (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 : 9000 total energy-change (2. order) : 0.4230250E+04 (-0.2539003E+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 -0.000330 electrons x Angstroem Tr[quadrupol] -14414.940228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005082 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737427 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404507.99055770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30972326 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00479371 eigenvalues EBANDS = 2469.28244274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.25004114 eV energy without entropy = 4230.24524743 energy(sigma->0) = 4230.24844324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4333955E+04 (-0.3932295E+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 -0.000330 electrons x Angstroem Tr[quadrupol] -14414.940228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005082 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737427 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404507.99055770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30972326 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00227781 eigenvalues EBANDS = -1864.66500272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.70447584 eV energy without entropy = -103.70219803 energy(sigma->0) = -103.70371657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3227231E+03 (-0.3019560E+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 -0.000330 electrons x Angstroem Tr[quadrupol] -14414.940228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005082 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737427 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404507.99055770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30972326 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01111807 eigenvalues EBANDS = -2187.40154604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.42762328 eV energy without entropy = -426.43874134 energy(sigma->0) = -426.43132930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8503677E+01 (-0.8404991E+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 -0.000330 electrons x Angstroem Tr[quadrupol] -14414.940228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005082 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737427 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404507.99055770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30972326 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01122094 eigenvalues EBANDS = -2195.90532565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.93130002 eV energy without entropy = -434.94252096 energy(sigma->0) = -434.93504033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2893467E+00 (-0.2885560E+00) number of electron 674.0000009 magnetization 69.8709339 augmentation part 188.3234664 magnetization 53.6416637 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14414.940228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99944E+01 rms(broyden)= 0.99940E+01 rms(prec ) = 0.10070E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737427 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404507.99055770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30972326 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01133387 eigenvalues EBANDS = -2196.19478532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.22064675 eV energy without entropy = -435.23198062 energy(sigma->0) = -435.22442471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9709 total energy-change (2. order) : 0.4707495E+02 (-0.1117932E+02) number of electron 674.0000010 magnetization 67.2133003 augmentation part 199.3666867 magnetization 50.2321508 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.854313 electrons x Angstroem Tr[quadrupol] -14401.674316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021352 eV added-field ion interaction 7.242613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73533E+01 rms(broyden)= 0.73527E+01 rms(prec ) = 0.79092E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8962 0.8962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.87355294 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403669.36390197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.06843202 PAW double counting = 52099.76303242 -50391.86964055 entropy T*S EENTRO = 0.00730206 eigenvalues EBANDS = -2909.75881018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.14569210 eV energy without entropy = -388.15299416 energy(sigma->0) = -388.14812612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11383 total energy-change (2. order) :-0.4303453E+03 (-0.4618990E+02) number of electron 674.0000009 magnetization 65.7049325 augmentation part 181.1393584 magnetization 47.1823978 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.493675 electrons x Angstroem Tr[quadrupol] -14407.016794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.233643 eV added-field ion interaction -326.298125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15487E+02 rms(broyden)= 0.15487E+02 rms(prec ) = 0.20761E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5914 1.0476 0.1351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1026.12052462 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404433.14076842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.19012970 PAW double counting = 55960.13507314 -54284.74088836 entropy T*S EENTRO = 0.00251801 eigenvalues EBANDS = -2201.19197192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -818.49104206 eV energy without entropy = -818.49356007 energy(sigma->0) = -818.49188139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10001 total energy-change (2. order) : 0.3203366E+03 (-0.1121911E+02) number of electron 674.0000010 magnetization 62.8404619 augmentation part 195.5215113 magnetization 50.9846860 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.076701 electrons x Angstroem Tr[quadrupol] -14415.340551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.126170 eV added-field ion interaction 91.959106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92209E+01 rms(broyden)= 0.92206E+01 rms(prec ) = 0.10306E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6182 1.3768 0.3155 0.1625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1445.48522814 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404203.36017286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.04959605 PAW double counting = 57950.77706369 -56299.86798915 entropy T*S EENTRO = -0.00661999 eigenvalues EBANDS = -2505.36590731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.15446026 eV energy without entropy = -498.14784027 energy(sigma->0) = -498.15225360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) : 0.6334362E+02 (-0.6650803E+01) number of electron 674.0000010 magnetization 60.2616789 augmentation part 199.5356123 magnetization 50.3697881 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.677570 electrons x Angstroem Tr[quadrupol] -14393.295630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013431 eV added-field ion interaction -23.938852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64552E+01 rms(broyden)= 0.64550E+01 rms(prec ) = 0.88142E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7064 1.6685 0.6736 0.3644 0.1189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.70000928 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403576.79992680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.69248885 PAW double counting = 60756.73035618 -59135.99020191 entropy T*S EENTRO = -0.01552876 eigenvalues EBANDS = -2927.26237332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.81083531 eV energy without entropy = -434.79530655 energy(sigma->0) = -434.80565906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10336 total energy-change (2. order) : 0.5351756E+02 (-0.3864692E+01) number of electron 674.0000010 magnetization 58.0025682 augmentation part 199.5704786 magnetization 42.5940667 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.473526 electrons x Angstroem Tr[quadrupol] -14428.332011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.178995 eV added-field ion interaction -65.250418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33012E+01 rms(broyden)= 0.33010E+01 rms(prec ) = 0.48507E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7133 1.6631 0.7255 0.7255 0.3311 0.1215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.22287953 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404371.22494203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.71862497 PAW double counting = 61080.00376977 -59452.06854562 entropy T*S EENTRO = -0.00798569 eigenvalues EBANDS = -2049.07142193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.29327984 eV energy without entropy = -381.28529415 energy(sigma->0) = -381.29061794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10534 total energy-change (2. order) :-0.9877920E+01 (-0.2132408E+01) number of electron 674.0000010 magnetization 56.3966381 augmentation part 200.3111152 magnetization 40.7850794 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.683328 electrons x Angstroem Tr[quadrupol] -14436.005880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013661 eV added-field ion interaction -30.258699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49510E+01 rms(broyden)= 0.49507E+01 rms(prec ) = 0.66119E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7052 2.1161 0.7251 0.4935 0.4935 0.1220 0.2810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.37993326 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404466.98458071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.70560133 PAW double counting = 61510.35483788 -59883.80161443 entropy T*S EENTRO = 0.01516679 eigenvalues EBANDS = -1995.97488562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.17120033 eV energy without entropy = -391.18636712 energy(sigma->0) = -391.17625593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9938 total energy-change (2. order) : 0.2021512E+02 (-0.5711870E+00) number of electron 674.0000010 magnetization 55.3593952 augmentation part 200.5672094 magnetization 39.9262625 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.581468 electrons x Angstroem Tr[quadrupol] -14430.400570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009891 eV added-field ion interaction -25.748175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25138E+01 rms(broyden)= 0.25137E+01 rms(prec ) = 0.30858E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6649 2.0367 0.6055 0.6055 0.5033 0.5033 0.1219 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.89422645 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404368.10323408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34451350 PAW double counting = 62311.43060374 -60694.25072977 entropy T*S EENTRO = -0.00457517 eigenvalues EBANDS = -2069.40122385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.95607801 eV energy without entropy = -370.95150285 energy(sigma->0) = -370.95455296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10128 total energy-change (2. order) : 0.9003791E+00 (-0.1940372E+00) number of electron 674.0000010 magnetization 54.2844260 augmentation part 200.9604174 magnetization 37.7221144 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.159882 electrons x Angstroem Tr[quadrupol] -14423.897129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000748 eV added-field ion interaction -5.648716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16405E+01 rms(broyden)= 0.16405E+01 rms(prec ) = 0.19788E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6258 2.0491 0.5599 0.5599 0.5669 0.5669 0.1219 0.3378 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.00282875 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404213.53913183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28073368 PAW double counting = 62232.35682014 -60614.92502990 entropy T*S EENTRO = -0.00680520 eigenvalues EBANDS = -2242.35945575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.05569895 eV energy without entropy = -370.04889375 energy(sigma->0) = -370.05343055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10291 total energy-change (2. order) :-0.4411303E+01 (-0.1667932E+00) number of electron 674.0000010 magnetization 52.1937951 augmentation part 200.9980093 magnetization 36.5003372 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.077415 electrons x Angstroem Tr[quadrupol] -14419.071854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000175 eV added-field ion interaction 2.735110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13284E+01 rms(broyden)= 0.13284E+01 rms(prec ) = 0.14382E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6549 2.1063 0.7847 0.7847 0.5011 0.5011 0.5183 0.1219 0.3155 0.2600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.38722688 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404115.13592246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.46552499 PAW double counting = 62272.64487722 -60655.36861114 entropy T*S EENTRO = -0.01225234 eigenvalues EBANDS = -2349.58218669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.46700237 eV energy without entropy = -374.45475003 energy(sigma->0) = -374.46291826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10585 total energy-change (2. order) :-0.6932233E+01 (-0.1885062E+00) number of electron 674.0000010 magnetization 49.9466501 augmentation part 201.0679748 magnetization 34.2074416 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.371554 electrons x Angstroem Tr[quadrupol] -14412.836154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004039 eV added-field ion interaction 10.910009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12921E+01 rms(broyden)= 0.12920E+01 rms(prec ) = 0.15013E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6997 2.1769 0.9661 0.9661 0.5914 0.5914 0.6163 0.4919 0.1219 0.2619 0.2132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.55826297 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404000.16216420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.59108170 PAW double counting = 62396.76976264 -60779.99496151 entropy T*S EENTRO = -0.00864150 eigenvalues EBANDS = -2474.28691668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.39923541 eV energy without entropy = -381.39059392 energy(sigma->0) = -381.39635491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10640 total energy-change (2. order) :-0.4980536E+01 (-0.1595282E+00) number of electron 674.0000010 magnetization 47.9102089 augmentation part 200.7882476 magnetization 32.8363427 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.443329 electrons x Angstroem Tr[quadrupol] -14411.479363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005750 eV added-field ion interaction 24.922127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14640E+01 rms(broyden)= 0.14640E+01 rms(prec ) = 0.18158E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6996 2.2310 0.9673 0.9673 0.8435 0.6613 0.6613 0.1219 0.3972 0.3651 0.2801 0.2000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.56866985 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403988.20935870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.15945511 PAW double counting = 62415.64383000 -60797.35717419 entropy T*S EENTRO = -0.00848137 eigenvalues EBANDS = -2504.31105332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.37977146 eV energy without entropy = -386.37129008 energy(sigma->0) = -386.37694433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10596 total energy-change (2. order) :-0.2563862E+01 (-0.1049499E+00) number of electron 674.0000010 magnetization 45.9673190 augmentation part 200.4972760 magnetization 30.7824244 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.462190 electrons x Angstroem Tr[quadrupol] -14411.464634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006250 eV added-field ion interaction 17.708359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12405E+01 rms(broyden)= 0.12404E+01 rms(prec ) = 0.15772E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7102 2.2908 1.2330 1.0017 0.7256 0.7256 0.7728 0.4674 0.4674 0.1219 0.2790 0.2405 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.35440230 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404013.06114464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.60317848 PAW double counting = 62392.59123012 -60772.76251377 entropy T*S EENTRO = -0.00650118 eigenvalues EBANDS = -2474.79662641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.94363392 eV energy without entropy = -388.93713274 energy(sigma->0) = -388.94146686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10902 total energy-change (2. order) :-0.2906922E+01 (-0.9574213E-01) number of electron 674.0000010 magnetization 43.3369202 augmentation part 200.3379145 magnetization 28.8470745 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.477771 electrons x Angstroem Tr[quadrupol] -14412.099784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006678 eV added-field ion interaction 26.858336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10207E+01 rms(broyden)= 0.10207E+01 rms(prec ) = 0.12655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7335 2.3951 1.7939 0.9706 0.7658 0.7658 0.6985 0.4985 0.4985 0.1219 0.3304 0.2525 0.2525 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.50395036 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404025.95248332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.44961962 PAW double counting = 62348.19740955 -60727.53436287 entropy T*S EENTRO = -0.01055612 eigenvalues EBANDS = -2472.63847439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.85055600 eV energy without entropy = -391.83999988 energy(sigma->0) = -391.84703730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11339 total energy-change (2. order) :-0.3787115E+01 (-0.1089076E+00) number of electron 674.0000010 magnetization 41.6890787 augmentation part 200.3287524 magnetization 28.3201960 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.566347 electrons x Angstroem Tr[quadrupol] -14411.582483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009384 eV added-field ion interaction 35.217223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78658E+00 rms(broyden)= 0.78656E+00 rms(prec ) = 0.92559E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7261 2.4280 1.9556 0.8093 0.8093 0.8995 0.7760 0.5152 0.5152 0.1219 0.3194 0.3194 0.2839 0.2173 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.86013217 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404007.69624991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.47990988 PAW double counting = 62278.31119743 -60657.21588542 entropy T*S EENTRO = -0.01033733 eigenvalues EBANDS = -2500.50077933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.63767135 eV energy without entropy = -395.62733402 energy(sigma->0) = -395.63422557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10641 total energy-change (2. order) :-0.2364849E+01 (-0.3775217E-01) number of electron 674.0000010 magnetization 40.0785978 augmentation part 200.4224862 magnetization 27.3970894 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.637439 electrons x Angstroem Tr[quadrupol] -14410.917343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011887 eV added-field ion interaction 41.539873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71814E+00 rms(broyden)= 0.71814E+00 rms(prec ) = 0.82553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7183 2.5166 1.9517 0.8563 0.8563 0.8516 0.8516 0.5252 0.5252 0.3789 0.3789 0.1219 0.2870 0.2411 0.2411 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.18027809 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403983.03705568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.53411244 PAW double counting = 62221.61312938 -60600.39047288 entropy T*S EENTRO = -0.01410393 eigenvalues EBANDS = -2532.02274927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.00252069 eV energy without entropy = -397.98841676 energy(sigma->0) = -397.99781938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10943 total energy-change (2. order) :-0.1645439E+01 (-0.2994843E-01) number of electron 674.0000010 magnetization 35.3358370 augmentation part 200.4793803 magnetization 23.3123653 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.702570 electrons x Angstroem Tr[quadrupol] -14410.252309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014441 eV added-field ion interaction 43.687999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70685E+00 rms(broyden)= 0.70685E+00 rms(prec ) = 0.80890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7824 2.9713 2.0524 1.1006 1.1006 0.7817 0.7817 0.6150 0.6150 0.5707 0.5707 0.1219 0.3207 0.2658 0.2468 0.1931 0.2106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.32585122 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403965.80166446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.28796286 PAW double counting = 62184.58204909 -60563.30534772 entropy T*S EENTRO = -0.01491178 eigenvalues EBANDS = -2551.85623981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.64795944 eV energy without entropy = -399.63304766 energy(sigma->0) = -399.64298885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12969 total energy-change (2. order) :-0.3620522E+01 (-0.1736923E+00) number of electron 674.0000010 magnetization 29.9391061 augmentation part 200.4645227 magnetization 19.4824447 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.792054 electrons x Angstroem Tr[quadrupol] -14409.439616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018353 eV added-field ion interaction 46.889230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69063E+00 rms(broyden)= 0.69063E+00 rms(prec ) = 0.77364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8571 3.9734 2.1638 1.3791 1.3791 0.7847 0.7847 0.7275 0.5453 0.5453 0.5616 0.1219 0.3849 0.3109 0.2708 0.2392 0.1924 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.52316877 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403944.00022064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.76809406 PAW double counting = 62068.34043815 -60446.33182456 entropy T*S EENTRO = -0.01545400 eigenvalues EBANDS = -2578.68702403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.26848108 eV energy without entropy = -403.25302708 energy(sigma->0) = -403.26332974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12978 total energy-change (2. order) :-0.3393024E+01 (-0.1648207E+00) number of electron 674.0000010 magnetization 25.7987781 augmentation part 200.3046986 magnetization 17.2645554 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.744930 electrons x Angstroem Tr[quadrupol] -14409.116714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016235 eV added-field ion interaction 30.763878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63280E+00 rms(broyden)= 0.63279E+00 rms(prec ) = 0.70470E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9355 5.3899 2.2226 1.5288 1.5288 0.8036 0.8036 0.7841 0.5478 0.5478 0.5955 0.4229 0.1219 0.3578 0.2859 0.2598 0.2411 0.1927 0.2036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.39993620 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403948.50187382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.25538504 PAW double counting = 61934.45729747 -60311.31082300 entropy T*S EENTRO = -0.01511024 eigenvalues EBANDS = -2560.08065806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.66150524 eV energy without entropy = -406.64639500 energy(sigma->0) = -406.65646849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12265 total energy-change (2. order) :-0.2488293E+01 (-0.9133126E-01) number of electron 674.0000010 magnetization 22.7548402 augmentation part 200.1494335 magnetization 16.0946841 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.582539 electrons x Angstroem Tr[quadrupol] -14410.559541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009928 eV added-field ion interaction 25.795628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63202E+00 rms(broyden)= 0.63201E+00 rms(prec ) = 0.70039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9546 6.2296 2.2839 1.5942 1.5942 0.8148 0.8148 0.7525 0.5503 0.5503 0.6378 0.3921 0.3921 0.1219 0.3006 0.2533 0.2523 0.1919 0.2061 0.2044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.43799289 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403972.71705426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.26657307 PAW double counting = 61841.50911487 -60217.75638758 entropy T*S EENTRO = -0.02500149 eigenvalues EBANDS = -2531.99937693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.14979827 eV energy without entropy = -409.12479677 energy(sigma->0) = -409.14146444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11523 total energy-change (2. order) :-0.1129744E+01 (-0.3764061E-01) number of electron 674.0000010 magnetization 22.3239010 augmentation part 200.0879569 magnetization 17.0381220 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.433407 electrons x Angstroem Tr[quadrupol] -14411.790368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005495 eV added-field ion interaction 16.605581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59021E+00 rms(broyden)= 0.59020E+00 rms(prec ) = 0.64453E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9226 6.3733 2.2991 1.6152 1.6152 0.8166 0.8166 0.7209 0.6595 0.5501 0.5501 0.3777 0.3777 0.1219 0.2948 0.2493 0.2493 0.1967 0.1967 0.1861 0.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.25237843 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403994.41456969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.31130581 PAW double counting = 61771.62403176 -60147.54539077 entropy T*S EENTRO = -0.02624763 eigenvalues EBANDS = -2501.61539114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.27954206 eV energy without entropy = -410.25329443 energy(sigma->0) = -410.27079285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10776 total energy-change (2. order) :-0.3169743E+00 (-0.2437544E-02) number of electron 674.0000010 magnetization 22.3184977 augmentation part 200.0771112 magnetization 17.2484052 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.402864 electrons x Angstroem Tr[quadrupol] -14412.032012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004748 eV added-field ion interaction 14.233351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58901E+00 rms(broyden)= 0.58901E+00 rms(prec ) = 0.64510E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8843 6.3396 2.2936 1.6108 1.6108 0.8167 0.8167 0.7218 0.6619 0.5500 0.5500 0.3804 0.3804 0.1219 0.2968 0.2520 0.2520 0.2114 0.2114 0.1927 0.1927 0.1062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.88089500 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403998.43571450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.00915365 PAW double counting = 61763.94460589 -60139.84476711 entropy T*S EENTRO = -0.02557337 eigenvalues EBANDS = -2495.25945712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.59651640 eV energy without entropy = -410.57094304 energy(sigma->0) = -410.58799195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11325 total energy-change (2. order) :-0.8495696E-03 (-0.4928781E-03) number of electron 674.0000010 magnetization 22.3181841 augmentation part 200.0769583 magnetization 17.2509894 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.402560 electrons x Angstroem Tr[quadrupol] -14412.033320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004741 eV added-field ion interaction 14.222634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58850E+00 rms(broyden)= 0.58850E+00 rms(prec ) = 0.64458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8485 6.3317 2.2897 1.6100 1.6100 0.8165 0.8165 0.7321 0.6465 0.5500 0.5500 0.3736 0.3736 0.1219 0.2929 0.2327 0.2327 0.2434 0.2434 0.1943 0.1986 0.1619 0.0446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.87018526 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403998.48568849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.00874356 PAW double counting = 61763.84106234 -60139.74138279 entropy T*S EENTRO = -0.02558189 eigenvalues EBANDS = -2495.19904513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.59736597 eV energy without entropy = -410.57178408 energy(sigma->0) = -410.58883867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11897 total energy-change (2. order) :-0.1260477E-02 (-0.8968573E-04) number of electron 674.0000010 magnetization 22.1704145 augmentation part 200.0767137 magnetization 17.1028426 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.402567 electrons x Angstroem Tr[quadrupol] -14412.033280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004741 eV added-field ion interaction 14.222878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58843E+00 rms(broyden)= 0.58843E+00 rms(prec ) = 0.64450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8125 6.3701 2.2873 1.6104 1.6104 0.8162 0.8162 0.7367 0.6386 0.5502 0.5502 0.3744 0.3744 0.1219 0.2936 0.2477 0.2477 0.1952 0.1982 0.2047 0.2047 0.1264 0.0561 0.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.87042919 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403998.48542477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.00743662 PAW double counting = 61763.82941012 -60139.72960164 entropy T*S EENTRO = -0.02558059 eigenvalues EBANDS = -2495.19963654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.59862645 eV energy without entropy = -410.57304586 energy(sigma->0) = -410.59009958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10257 total energy-change (2. order) :-0.2850905E-01 (-0.5910111E-04) number of electron 674.0000010 magnetization 21.2949712 augmentation part 200.0736630 magnetization 16.2836308 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.398296 electrons x Angstroem Tr[quadrupol] -14412.113308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004641 eV added-field ion interaction 14.071978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58201E+00 rms(broyden)= 0.58201E+00 rms(prec ) = 0.63478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8484 6.6014 2.2012 1.6407 1.6407 0.8054 0.8054 0.6974 0.6974 0.7790 0.6317 0.5498 0.5498 0.4033 0.4033 0.1219 0.3057 0.2640 0.2640 0.2297 0.2190 0.1931 0.2000 0.0762 0.0815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.71962992 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404000.06279988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.98018944 PAW double counting = 61766.70716550 -60142.64390119 entropy T*S EENTRO = -0.02584708 eigenvalues EBANDS = -2493.43591337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62713550 eV energy without entropy = -410.60128841 energy(sigma->0) = -410.61851980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15320 total energy-change (2. order) :-0.2055483E+00 (-0.1316721E-02) number of electron 674.0000010 magnetization 20.3656882 augmentation part 200.0513493 magnetization 15.7315022 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.355161 electrons x Angstroem Tr[quadrupol] -14412.605667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003690 eV added-field ion interaction 12.548008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58648E+00 rms(broyden)= 0.58648E+00 rms(prec ) = 0.64040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8364 6.6588 2.1992 1.6482 1.6482 0.8335 0.8335 0.8067 0.8067 0.7745 0.6304 0.5501 0.5501 0.4011 0.4011 0.1219 0.3058 0.2584 0.2584 0.2233 0.2233 0.1925 0.2042 0.2232 0.0760 0.0816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.19660993 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404010.15867288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.78135628 PAW double counting = 61786.50538248 -60162.73908563 entropy T*S EENTRO = -0.02404566 eigenvalues EBANDS = -2481.52856950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.83268381 eV energy without entropy = -410.80863816 energy(sigma->0) = -410.82466860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16023 total energy-change (2. order) :-0.1361004E+00 (-0.1467585E-02) number of electron 674.0000010 magnetization 15.5520128 augmentation part 200.0360306 magnetization 11.2527771 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.309264 electrons x Angstroem Tr[quadrupol] -14413.012223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002798 eV added-field ion interaction 10.926440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58289E+00 rms(broyden)= 0.58289E+00 rms(prec ) = 0.63706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9528 7.8902 2.1554 1.8356 1.8356 1.6050 1.6050 0.8232 0.8232 0.6842 0.6842 0.5552 0.5552 0.5260 0.5260 0.1219 0.3566 0.3566 0.3018 0.2633 0.2633 0.2349 0.1928 0.2181 0.2016 0.0760 0.0816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.57593481 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404018.02629794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.67208222 PAW double counting = 61787.07705599 -60163.44705909 entropy T*S EENTRO = -0.02374298 eigenvalues EBANDS = -2471.93109835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.96878418 eV energy without entropy = -410.94504120 energy(sigma->0) = -410.96086986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17914 total energy-change (2. order) :-0.5417389E+00 (-0.2362113E-01) number of electron 674.0000010 magnetization 6.9315089 augmentation part 199.9928103 magnetization 4.2222579 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.177135 electrons x Angstroem Tr[quadrupol] -14414.887834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000918 eV added-field ion interaction 12.600351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68413E+00 rms(broyden)= 0.68412E+00 rms(prec ) = 0.72583E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1001 11.1257 2.6665 2.6665 2.0707 1.4601 1.4601 0.8317 0.8317 0.7130 0.7130 0.5554 0.5554 0.5693 0.5693 0.3798 0.3798 0.1219 0.0760 0.3041 0.2673 0.2673 0.2370 0.2163 0.2011 0.1930 0.1883 0.0816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.25172558 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404048.91352613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.21118960 PAW double counting = 61794.50077015 -60171.76487260 entropy T*S EENTRO = -0.00934100 eigenvalues EBANDS = -2441.92080982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.51052305 eV energy without entropy = -411.50118205 energy(sigma->0) = -411.50740938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.3312744E+00 (-0.6998328E-01) number of electron 674.0000010 magnetization 5.3316205 augmentation part 199.9593345 magnetization 4.0458060 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.083192 electrons x Angstroem Tr[quadrupol] -14417.315126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000202 eV added-field ion interaction -6.910656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10359E+01 rms(broyden)= 0.10359E+01 rms(prec ) = 0.10544E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1502 13.0222 2.8541 2.8541 1.9994 1.3761 1.3761 0.8355 0.8355 0.7164 0.7164 0.6885 0.5514 0.5514 0.4994 0.4994 0.4005 0.1219 0.3062 0.3007 0.2600 0.2600 0.2353 0.2237 0.1928 0.2020 0.0760 0.1687 0.0816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.74143357 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404106.90468470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.00940777 PAW double counting = 61835.08380423 -60214.29845211 entropy T*S EENTRO = 0.00883355 eigenvalues EBANDS = -2362.61648093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.84179746 eV energy without entropy = -411.85063101 energy(sigma->0) = -411.84474198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17915 total energy-change (2. order) :-0.2286927E+00 (-0.1669028E-01) number of electron 674.0000010 magnetization 4.6543146 augmentation part 199.8844275 magnetization 3.5542532 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.235997 electrons x Angstroem Tr[quadrupol] -14419.009721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001629 eV added-field ion interaction -20.308042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11124E+01 rms(broyden)= 0.11124E+01 rms(prec ) = 0.11211E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2139 15.3192 2.7361 2.7361 2.0320 1.4123 1.4123 0.8399 0.8399 0.8350 0.8350 0.7135 0.5510 0.5510 0.5536 0.5536 0.4670 0.1219 0.3585 0.3428 0.2951 0.2623 0.2623 0.2361 0.2189 0.1928 0.2018 0.0760 0.1661 0.0816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.34262143 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404150.97454574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.93702724 PAW double counting = 61889.60399610 -60269.67287501 entropy T*S EENTRO = 0.00561756 eigenvalues EBANDS = -2304.44667293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.07049020 eV energy without entropy = -412.07610775 energy(sigma->0) = -412.07236272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17771 total energy-change (2. order) :-0.5288565E+00 (-0.1057152E-01) number of electron 674.0000010 magnetization 4.1154322 augmentation part 199.8341136 magnetization 3.0796056 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.454092 electrons x Angstroem Tr[quadrupol] -14421.162724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006032 eV added-field ion interaction -20.107816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10909E+01 rms(broyden)= 0.10909E+01 rms(prec ) = 0.11044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2823 17.9353 2.4566 2.4566 2.0883 1.6385 1.6385 0.9881 0.9881 0.8370 0.8370 0.6393 0.6393 0.5540 0.5540 0.5831 0.5377 0.3628 0.3483 0.1219 0.3065 0.2716 0.2622 0.2514 0.2344 0.2213 0.1928 0.2019 0.0760 0.1646 0.0816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.53844362 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404179.32136501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.64971192 PAW double counting = 61857.56988106 -60237.55772815 entropy T*S EENTRO = 0.00354520 eigenvalues EBANDS = -2276.61617654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.59934674 eV energy without entropy = -412.60289194 energy(sigma->0) = -412.60052848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17585 total energy-change (2. order) :-0.4858308E+00 (-0.8176838E-02) number of electron 674.0000010 magnetization 4.2034649 augmentation part 199.8550762 magnetization 3.2305217 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.548205 electrons x Angstroem Tr[quadrupol] -14422.269395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008792 eV added-field ion interaction -16.097028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10184E+01 rms(broyden)= 0.10184E+01 rms(prec ) = 0.10362E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2839 18.6543 2.4623 2.4623 2.0794 1.6869 1.6869 1.0635 1.0635 0.8355 0.8355 0.6806 0.6806 0.5528 0.5528 0.5399 0.5399 0.0760 0.1219 0.3875 0.3482 0.3482 0.2960 0.2620 0.2620 0.1928 0.2326 0.2326 0.2018 0.2172 0.1649 0.0816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.54647206 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404185.10004664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.21633658 PAW double counting = 61804.77898099 -60184.57425923 entropy T*S EENTRO = 0.00342999 eigenvalues EBANDS = -2275.09043248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.08517756 eV energy without entropy = -413.08860756 energy(sigma->0) = -413.08632090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16693 total energy-change (2. order) :-0.2499974E+00 (-0.3055926E-02) number of electron 674.0000010 magnetization 4.5455104 augmentation part 199.8760730 magnetization 3.5583081 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.564261 electrons x Angstroem Tr[quadrupol] -14422.597159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009315 eV added-field ion interaction -11.517836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95549E+00 rms(broyden)= 0.95549E+00 rms(prec ) = 0.97160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3195 19.7801 2.5823 2.5823 1.9083 1.6647 1.6647 1.4279 1.4279 0.8354 0.8354 0.7150 0.7150 0.6477 0.5512 0.5512 0.5201 0.5201 0.0760 0.3606 0.3606 0.1219 0.3110 0.2702 0.2702 0.2543 0.2356 0.2198 0.1928 0.2018 0.1647 0.1731 0.0816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.12514192 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404182.43752712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92900471 PAW double counting = 61790.68336425 -60170.47178321 entropy T*S EENTRO = 0.00470696 eigenvalues EBANDS = -2282.30242362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.33517494 eV energy without entropy = -413.33988190 energy(sigma->0) = -413.33674393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16911 total energy-change (2. order) :-0.4561461E+00 (-0.3679050E-02) number of electron 674.0000010 magnetization 4.0721875 augmentation part 199.8844779 magnetization 3.0674046 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.616477 electrons x Angstroem Tr[quadrupol] -14423.064157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011118 eV added-field ion interaction -10.744335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87647E+00 rms(broyden)= 0.87647E+00 rms(prec ) = 0.89068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3391 20.9857 2.4675 2.4675 2.0580 2.0580 1.5697 1.4703 1.4703 0.8361 0.8361 0.7402 0.7402 0.6497 0.5511 0.5511 0.5257 0.5257 0.4178 0.0760 0.3802 0.1219 0.3413 0.2995 0.2659 0.2659 0.2534 0.2356 0.2203 0.1928 0.2018 0.1643 0.1685 0.0816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.89683919 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404182.74858409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.46701484 PAW double counting = 61792.04428799 -60172.02441104 entropy T*S EENTRO = 0.00759431 eigenvalues EBANDS = -2282.56840342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.79132106 eV energy without entropy = -413.79891538 energy(sigma->0) = -413.79385250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16267 total energy-change (2. order) :-0.8085553E-01 (-0.2144147E-02) number of electron 674.0000010 magnetization 4.0382971 augmentation part 199.8716998 magnetization 3.0524275 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.665908 electrons x Angstroem Tr[quadrupol] -14422.654489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012973 eV added-field ion interaction -31.474105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91533E+00 rms(broyden)= 0.91533E+00 rms(prec ) = 0.93040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3348 21.3597 2.3965 2.3965 2.3232 2.3232 1.5443 1.5443 1.2988 0.8371 0.8371 0.8024 0.8024 0.5527 0.5527 0.5875 0.5875 0.5514 0.5514 0.0760 0.3674 0.1219 0.3458 0.3022 0.2836 0.2634 0.2634 0.2461 0.2361 0.2199 0.1928 0.2018 0.1647 0.1675 0.0816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.16521432 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404189.93011498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42374658 PAW double counting = 61801.03893804 -60181.29974001 entropy T*S EENTRO = 0.00643540 eigenvalues EBANDS = -2254.41099711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.87217659 eV energy without entropy = -413.87861199 energy(sigma->0) = -413.87432173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16202 total energy-change (2. order) :-0.1312404E-01 (-0.2306383E-02) number of electron 674.0000010 magnetization 4.1130778 augmentation part 199.8677779 magnetization 3.1115371 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.707412 electrons x Angstroem Tr[quadrupol] -14423.165326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014640 eV added-field ion interaction -22.882512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94391E+00 rms(broyden)= 0.94391E+00 rms(prec ) = 0.95629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3117 21.3837 2.3390 2.3390 2.4027 2.4027 1.5788 1.5788 1.2366 0.8375 0.8375 0.8261 0.8261 0.6280 0.6280 0.5533 0.5533 0.5062 0.5062 0.4292 0.0760 0.3554 0.3554 0.1219 0.3085 0.2691 0.2691 0.2596 0.2398 0.2339 0.2209 0.1928 0.2018 0.1643 0.1677 0.0816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.75513983 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404191.25978355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.39545864 PAW double counting = 61817.79923875 -60198.37979749 entropy T*S EENTRO = 0.00751487 eigenvalues EBANDS = -2261.33741285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.88530063 eV energy without entropy = -413.89281550 energy(sigma->0) = -413.88780559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15358 total energy-change (2. order) :-0.9769364E-02 (-0.1581084E-02) number of electron 674.0000010 magnetization 4.1740015 augmentation part 199.8667368 magnetization 3.1505247 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.715281 electrons x Angstroem Tr[quadrupol] -14423.385861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014968 eV added-field ion interaction -16.734642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96718E+00 rms(broyden)= 0.96718E+00 rms(prec ) = 0.97921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2924 21.3789 2.4837 2.4837 2.2204 2.2204 1.6319 1.6319 1.2041 0.8378 0.8378 0.8491 0.8491 0.7098 0.7098 0.5516 0.5516 0.5411 0.5222 0.5222 0.0760 0.3678 0.3678 0.1219 0.3143 0.2739 0.2739 0.2667 0.2465 0.2352 0.1928 0.2227 0.2018 0.2131 0.1646 0.1674 0.0816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.90268277 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404190.78155930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.36687349 PAW double counting = 61827.53873494 -60208.30256198 entropy T*S EENTRO = 0.00860292 eigenvalues EBANDS = -2267.76218401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.89507000 eV energy without entropy = -413.90367292 energy(sigma->0) = -413.89793764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15861 total energy-change (2. order) : 0.3199461E-01 (-0.2133222E-02) number of electron 674.0000010 magnetization 4.2311080 augmentation part 199.8652512 magnetization 3.1789325 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.720070 electrons x Angstroem Tr[quadrupol] -14423.396441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015169 eV added-field ion interaction -14.698255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99801E+00 rms(broyden)= 0.99801E+00 rms(prec ) = 0.10102E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2744 21.3012 2.5910 2.5910 1.8982 1.8982 1.8734 1.8734 1.1846 0.9723 0.9723 0.8374 0.8374 0.7452 0.7452 0.5515 0.5515 0.5497 0.5497 0.5607 0.0760 0.3841 0.3841 0.3364 0.1219 0.2855 0.2816 0.2701 0.2477 0.2477 0.2360 0.2197 0.2018 0.1928 0.0816 0.1640 0.1690 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.93886834 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404190.11627510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38083224 PAW double counting = 61835.11597745 -60216.03406378 entropy T*S EENTRO = 0.00923018 eigenvalues EBANDS = -2270.29198588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.86307538 eV energy without entropy = -413.87230556 energy(sigma->0) = -413.86615211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17099 total energy-change (2. order) : 0.1191826E+00 (-0.6476291E-02) number of electron 674.0000010 magnetization 4.2405168 augmentation part 199.8675003 magnetization 3.1365131 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.716844 electrons x Angstroem Tr[quadrupol] -14422.317119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015033 eV added-field ion interaction -31.742827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10551E+01 rms(broyden)= 0.10551E+01 rms(prec ) = 0.10673E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2527 21.2321 2.6786 2.6786 1.9496 1.9496 1.7909 1.7909 1.1633 1.0297 1.0297 0.8369 0.8369 0.7474 0.7474 0.5517 0.5517 0.5658 0.5658 0.5490 0.4377 0.0760 0.3705 0.3338 0.1219 0.2878 0.2878 0.2703 0.2552 0.2552 0.2365 0.2216 0.2216 0.2019 0.1928 0.0816 0.1655 0.1659 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.89443237 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404188.43282275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.44615393 PAW double counting = 61846.61214674 -60227.77370867 entropy T*S EENTRO = 0.00962660 eigenvalues EBANDS = -2254.63406212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.74389274 eV energy without entropy = -413.75351934 energy(sigma->0) = -413.74710160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16508 total energy-change (2. order) : 0.1588869E+00 (-0.5002854E-02) number of electron 674.0000010 magnetization 4.2142024 augmentation part 199.8716795 magnetization 3.0653436 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.716732 electrons x Angstroem Tr[quadrupol] -14421.608575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015029 eV added-field ion interaction -40.291696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11001E+01 rms(broyden)= 0.11001E+01 rms(prec ) = 0.11115E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2260 21.2415 2.6731 2.6731 1.9326 1.9326 1.8189 1.8189 1.1584 1.0285 1.0285 0.8370 0.8370 0.7498 0.7498 0.5517 0.5517 0.5666 0.5666 0.5461 0.4502 0.1506 0.0760 0.3654 0.3380 0.1219 0.2959 0.2959 0.2701 0.2592 0.2592 0.2366 0.2300 0.2214 0.2019 0.1928 0.0816 0.1648 0.1666 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.34556783 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404187.88186678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53937017 PAW double counting = 61857.42562058 -60238.78544407 entropy T*S EENTRO = 0.00960071 eigenvalues EBANDS = -2246.37219549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.58500588 eV energy without entropy = -413.59460659 energy(sigma->0) = -413.58820611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14752 total energy-change (2. order) : 0.1079620E+00 (-0.1540029E-02) number of electron 674.0000010 magnetization 4.3068602 augmentation part 199.8702268 magnetization 3.1342337 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.718679 electrons x Angstroem Tr[quadrupol] -14421.322997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015111 eV added-field ion interaction -44.689751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11229E+01 rms(broyden)= 0.11229E+01 rms(prec ) = 0.11344E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2521 21.4441 2.6803 2.6803 1.9881 1.9881 1.7883 1.7883 1.4129 1.2152 1.1161 1.1161 0.8367 0.8367 0.7545 0.7545 0.5521 0.5521 0.5752 0.5752 0.5333 0.4892 0.0760 0.4137 0.3640 0.3640 0.1219 0.3154 0.2853 0.2720 0.2720 0.2524 0.2361 0.2374 0.2201 0.1928 0.2018 0.0816 0.1644 0.1674 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.94743118 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404189.37766912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62175255 PAW double counting = 61861.15585118 -60242.57185279 entropy T*S EENTRO = 0.00921750 eigenvalues EBANDS = -2240.39611556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.47704390 eV energy without entropy = -413.48626139 energy(sigma->0) = -413.48011640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13674 total energy-change (2. order) : 0.9982282E-01 (-0.9639003E-03) number of electron 674.0000010 magnetization 4.2526674 augmentation part 199.8706816 magnetization 3.0556582 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.719084 electrons x Angstroem Tr[quadrupol] -14421.127048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015128 eV added-field ion interaction -46.860424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11333E+01 rms(broyden)= 0.11333E+01 rms(prec ) = 0.11448E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2931 21.5335 3.0195 2.7240 2.7240 2.0598 2.0598 1.7315 1.7315 1.3295 1.3295 1.2381 0.8367 0.8367 0.7561 0.7561 0.6483 0.6483 0.5522 0.5522 0.5828 0.5301 0.5301 0.0760 0.3689 0.3689 0.1219 0.3290 0.2961 0.2851 0.2739 0.2630 0.2564 0.2367 0.2351 0.2202 0.1928 0.2018 0.0816 0.1644 0.1673 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.77674068 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404190.49835668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69211128 PAW double counting = 61864.96147318 -60246.41621500 entropy T*S EENTRO = 0.00911815 eigenvalues EBANDS = -2237.03643385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.37722107 eV energy without entropy = -413.38633923 energy(sigma->0) = -413.38026046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15574 total energy-change (2. order) :-0.2565135E+00 (-0.5544314E-02) number of electron 674.0000010 magnetization 4.3698207 augmentation part 199.8783644 magnetization 3.2186582 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.696151 electrons x Angstroem Tr[quadrupol] -14421.133364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014178 eV added-field ion interaction -45.365932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11012E+01 rms(broyden)= 0.11012E+01 rms(prec ) = 0.11128E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3128 21.5011 4.1357 2.8556 2.8556 2.1061 2.1061 1.7317 1.7317 1.4252 1.4252 1.2011 0.8368 0.8368 0.7828 0.7828 0.7171 0.7171 0.5521 0.5521 0.5655 0.5381 0.5381 0.0760 0.3762 0.3762 0.1219 0.3310 0.3048 0.3048 0.2838 0.2761 0.2673 0.2540 0.2367 0.2357 0.2202 0.1928 0.2018 0.0816 0.1644 0.1673 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.27218211 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404182.49114370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.48196314 PAW double counting = 61855.49521889 -60236.84183409 entropy T*S EENTRO = 0.00947254 eigenvalues EBANDS = -2246.69393465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.63373459 eV energy without entropy = -413.64320713 energy(sigma->0) = -413.63689210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17084 total energy-change (2. order) :-0.3224478E+00 (-0.8666118E-02) number of electron 674.0000010 magnetization 4.2558078 augmentation part 199.9080055 magnetization 3.1494778 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.648091 electrons x Angstroem Tr[quadrupol] -14420.931369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012288 eV added-field ion interaction -42.234025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10365E+01 rms(broyden)= 0.10365E+01 rms(prec ) = 0.10473E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3458 21.6514 5.6892 2.9699 2.9699 2.1765 2.1765 1.6145 1.6145 1.4552 1.4552 1.4628 0.8369 0.8369 0.8674 0.8674 0.7146 0.7146 0.5520 0.5520 0.5525 0.5525 0.5393 0.4749 0.0760 0.1219 0.3576 0.3576 0.3493 0.3129 0.2797 0.2797 0.1928 0.2018 0.2675 0.2202 0.2507 0.2507 0.2352 0.2362 0.0816 0.1644 0.1673 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.40597909 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404163.81169725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11475732 PAW double counting = 61842.80174830 -60223.97792784 entropy T*S EENTRO = 0.01048022 eigenvalues EBANDS = -2268.63386334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.95618234 eV energy without entropy = -413.96666256 energy(sigma->0) = -413.95967575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17526 total energy-change (2. order) :-0.2911188E+00 (-0.9242672E-02) number of electron 674.0000010 magnetization 4.2578644 augmentation part 199.9435430 magnetization 3.2164393 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.602481 electrons x Angstroem Tr[quadrupol] -14420.819473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010619 eV added-field ion interaction -41.059369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95299E+00 rms(broyden)= 0.95299E+00 rms(prec ) = 0.96293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3320 21.6689 6.1547 2.9944 2.9944 2.1887 2.1887 1.5788 1.5788 1.5261 1.4323 1.4323 0.8369 0.8369 0.8651 0.8651 0.7143 0.7143 0.5519 0.5519 0.5535 0.5535 0.5420 0.0760 0.4070 0.3838 0.3512 0.3512 0.1219 0.3309 0.2794 0.2794 0.2754 0.2559 0.2559 0.2458 0.2359 0.2389 0.2201 0.1928 0.2018 0.0816 0.1644 0.1673 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.58230448 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404145.61596622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70138703 PAW double counting = 61828.31558539 -60209.25211775 entropy T*S EENTRO = 0.01150273 eigenvalues EBANDS = -2288.12433794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.24730112 eV energy without entropy = -414.25880385 energy(sigma->0) = -414.25113537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11429 total energy-change (2. order) : 0.2115545E-01 (-0.1682381E-03) number of electron 674.0000010 magnetization 4.0990848 augmentation part 199.9398238 magnetization 3.0491426 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.607843 electrons x Angstroem Tr[quadrupol] -14420.811186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010809 eV added-field ion interaction -41.424737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96565E+00 rms(broyden)= 0.96565E+00 rms(prec ) = 0.97573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2467 21.0307 3.5201 2.9541 2.1417 2.1417 1.8200 1.3860 1.3860 1.2484 1.2484 0.9214 0.9214 0.8156 0.8156 0.0832 0.5949 0.5949 0.3579 0.3579 0.5684 0.4539 0.0702 0.1046 0.3736 0.3736 0.3122 0.3122 0.3178 0.2945 0.1640 0.1697 0.1671 0.2720 0.1939 0.2001 0.2190 0.2483 0.2329 0.2361 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.21674671 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404147.52128537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.73802861 PAW double counting = 61829.64850734 -60210.62207996 entropy T*S EENTRO = 0.01130617 eigenvalues EBANDS = -2285.83171032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.22614567 eV energy without entropy = -414.23745184 energy(sigma->0) = -414.22991440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13540 total energy-change (2. order) : 0.4036681E-01 (-0.5807237E-03) number of electron 674.0000010 magnetization 3.9423203 augmentation part 199.9351533 magnetization 2.8890520 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.631965 electrons x Angstroem Tr[quadrupol] -14420.936897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011684 eV added-field ion interaction -43.068693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99395E+00 rms(broyden)= 0.99395E+00 rms(prec ) = 0.10044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2685 21.0747 4.3342 3.0984 2.1763 2.1763 1.8466 1.3744 1.3744 1.3196 1.3196 0.7422 0.7422 0.8264 0.8264 0.8117 0.8117 0.5981 0.5981 0.0739 0.5737 0.4729 0.0904 0.3840 0.3840 0.3323 0.3323 0.1325 0.3006 0.2941 0.1662 0.1686 0.1686 0.2247 0.2247 0.1931 0.2033 0.2710 0.2494 0.2354 0.2385 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.57191519 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404153.78550688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81343562 PAW double counting = 61824.70883246 -60205.75328344 entropy T*S EENTRO = 0.01060071 eigenvalues EBANDS = -2277.88611369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.18577886 eV energy without entropy = -414.19637958 energy(sigma->0) = -414.18931243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15063 total energy-change (2. order) :-0.1251643E+00 (-0.1452016E-02) number of electron 674.0000010 magnetization 3.8186098 augmentation part 199.9535278 magnetization 2.7985002 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.611301 electrons x Angstroem Tr[quadrupol] -14421.100239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010932 eV added-field ion interaction -38.012595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95744E+00 rms(broyden)= 0.95744E+00 rms(prec ) = 0.96730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 21.2320 6.1085 3.2405 2.1985 2.1985 2.0252 1.2511 1.2511 1.4599 1.4599 1.2561 1.2561 0.8181 0.8181 0.7729 0.7729 0.0729 0.5905 0.5905 0.5751 0.4867 0.0844 0.3911 0.3911 0.1170 0.3692 0.3411 0.3411 0.3156 0.2956 0.2933 0.2739 0.1645 0.1696 0.1673 0.1931 0.2013 0.2199 0.2489 0.2438 0.2335 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.62876480 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404144.20946031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60736310 PAW double counting = 61822.17904184 -60203.13358902 entropy T*S EENTRO = 0.01090290 eigenvalues EBANDS = -2292.52830762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.31094313 eV energy without entropy = -414.32184604 energy(sigma->0) = -414.31457744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16900 total energy-change (2. order) :-0.1603046E+00 (-0.3675384E-02) number of electron 674.0000010 magnetization 3.8184844 augmentation part 199.9803531 magnetization 2.8395660 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.572276 electrons x Angstroem Tr[quadrupol] -14421.066189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009581 eV added-field ion interaction -33.878437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89496E+00 rms(broyden)= 0.89496E+00 rms(prec ) = 0.90421E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3519 21.3621 7.3485 3.1921 2.1781 2.1781 2.0982 1.6117 1.6117 1.4676 1.4676 1.2122 1.2122 0.8295 0.8295 0.7581 0.7581 0.0720 0.5855 0.5855 0.5540 0.5540 0.4292 0.4292 0.0820 0.1110 0.3872 0.3568 0.3351 0.3351 0.3016 0.2956 0.1643 0.1697 0.1672 0.1933 0.2009 0.2707 0.2194 0.2554 0.2493 0.2334 0.2429 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.76427430 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404129.89104967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.33174089 PAW double counting = 61818.22154598 -60199.01095133 entropy T*S EENTRO = 0.01119949 eigenvalues EBANDS = -2311.03234854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47124772 eV energy without entropy = -414.48244721 energy(sigma->0) = -414.47498089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10789 total energy-change (2. order) :-0.4537210E-02 (-0.1580693E-04) number of electron 674.0000010 magnetization 3.8187810 augmentation part 199.9802210 magnetization 2.8391567 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.573695 electrons x Angstroem Tr[quadrupol] -14421.129752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009629 eV added-field ion interaction -32.250774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89467E+00 rms(broyden)= 0.89467E+00 rms(prec ) = 0.90383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3248 21.3625 7.4195 3.1814 2.2164 2.2164 2.1318 1.5844 1.5844 1.4398 1.4398 1.2425 1.2425 0.8410 0.8410 0.7440 0.7440 0.0722 0.5750 0.5750 0.5627 0.5627 0.0058 0.4325 0.4325 0.0843 0.3770 0.3770 0.3479 0.1617 0.1617 0.1666 0.1706 0.2963 0.2963 0.2972 0.1936 0.2009 0.2175 0.2697 0.2601 0.2318 0.2493 0.2436 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.39188941 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404129.85594605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32644088 PAW double counting = 61818.21466240 -60199.00430639 entropy T*S EENTRO = 0.01117296 eigenvalues EBANDS = -2312.69403931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47578493 eV energy without entropy = -414.48695790 energy(sigma->0) = -414.47950925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7970 total energy-change (2. order) :-0.4054911E-03 (-0.3946686E-05) number of electron 674.0000010 magnetization 4.2139022 augmentation part 199.9803534 magnetization 3.2342399 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.573695 electrons x Angstroem Tr[quadrupol] -14421.130284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009629 eV added-field ion interaction -32.250798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89483E+00 rms(broyden)= 0.89483E+00 rms(prec ) = 0.90400E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9310 8.5775 4.2906 2.4978 2.4978 2.4836 1.8810 1.0152 1.0152 1.2391 1.1690 1.1690 0.7551 0.6203 0.6203 0.6297 0.6297 0.0518 0.0518 0.5999 0.4706 0.4706 0.0897 0.1027 0.3511 0.3511 0.3514 0.3258 0.1659 0.1659 0.1677 0.1970 0.1970 0.2942 0.2857 0.2677 0.2677 0.2137 0.2273 0.2452 0.2370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.39186587 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404129.86655742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32589902 PAW double counting = 61818.20715873 -60198.99697507 entropy T*S EENTRO = 0.01117605 eigenvalues EBANDS = -2312.68309877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47619042 eV energy without entropy = -414.48736647 energy(sigma->0) = -414.47991577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.4568171E+00 (-0.2321801E-01) number of electron 674.0000010 magnetization 4.4046678 augmentation part 199.9099719 magnetization 3.3006359 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.671378 electrons x Angstroem Tr[quadrupol] -14421.370292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013187 eV added-field ion interaction -41.748379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10574E+01 rms(broyden)= 0.10574E+01 rms(prec ) = 0.10690E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9305 8.4809 4.6348 2.5219 2.5219 2.5212 1.8702 1.0232 1.0232 1.2408 1.1687 1.1687 0.6353 0.6353 0.6940 0.6940 0.6657 0.6657 0.0903 0.0676 0.4600 0.4600 0.4670 0.0852 0.0852 0.3539 0.3460 0.3460 0.1644 0.1690 0.1673 0.2948 0.2857 0.2667 0.2667 0.2003 0.2147 0.2147 0.2661 0.2282 0.2357 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.89072631 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404167.71264835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05265307 PAW double counting = 61833.47261831 -60214.70583458 entropy T*S EENTRO = 0.01007662 eigenvalues EBANDS = -2265.16130586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01937332 eV energy without entropy = -414.02944994 energy(sigma->0) = -414.02273219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17305 total energy-change (2. order) :-0.7147102E-01 (-0.5797768E-03) number of electron 674.0000010 magnetization 4.4262900 augmentation part 199.9307129 magnetization 3.3214095 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.645552 electrons x Angstroem Tr[quadrupol] -14421.367667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012192 eV added-field ion interaction -38.216352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10395E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10520E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9233 8.4490 4.6542 2.5369 2.5369 2.5592 1.8578 1.0540 1.0540 1.2545 1.1537 1.1537 0.6509 0.6509 0.1128 0.7134 0.7134 0.6476 0.6476 0.0601 0.4617 0.4617 0.0302 0.4762 0.0710 0.4029 0.4029 0.3498 0.3498 0.3359 0.1644 0.1693 0.1674 0.2958 0.1993 0.2083 0.2703 0.2703 0.2708 0.2518 0.2303 0.2353 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.42374885 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404160.14058207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92290934 PAW double counting = 61827.07571438 -60208.26278787 entropy T*S EENTRO = 0.01040772 eigenvalues EBANDS = -2276.25459586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09084434 eV energy without entropy = -414.10125206 energy(sigma->0) = -414.09431358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12161 total energy-change (2. order) :-0.1228099E-02 (-0.2596835E-04) number of electron 674.0000010 magnetization 4.4317489 augmentation part 199.9326449 magnetization 3.3233346 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.644364 electrons x Angstroem Tr[quadrupol] -14421.467609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012147 eV added-field ion interaction -36.223489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10420E+01 rms(broyden)= 0.10420E+01 rms(prec ) = 0.10552E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9219 8.4892 4.6945 2.4965 2.4965 2.5180 1.8245 1.2703 1.2703 1.2495 1.2495 1.0690 0.6402 0.6402 0.1600 0.7424 0.7424 0.6491 0.6491 0.0657 0.0657 0.4550 0.4550 0.5164 0.0756 0.4223 0.4223 0.3558 0.3558 0.3440 0.1644 0.1695 0.1674 0.2583 0.2583 0.2927 0.2927 0.1989 0.2098 0.2706 0.2618 0.2432 0.2327 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.41665607 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404160.34779266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.91738503 PAW double counting = 61826.32443528 -60207.51596334 entropy T*S EENTRO = 0.01031130 eigenvalues EBANDS = -2278.03144529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09207244 eV energy without entropy = -414.10238375 energy(sigma->0) = -414.09550954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7519 total energy-change (2. order) :-0.1595206E-02 (-0.2841817E-05) number of electron 674.0000010 magnetization 4.4273530 augmentation part 199.9317766 magnetization 3.3194508 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.645310 electrons x Angstroem Tr[quadrupol] -14421.445672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012183 eV added-field ion interaction -36.276647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10397E+01 rms(broyden)= 0.10397E+01 rms(prec ) = 0.10525E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9105 8.5098 4.7025 2.4951 2.4951 2.4958 1.7931 1.3418 1.3418 1.2534 1.2534 1.0889 0.6209 0.6209 0.1727 0.1727 0.7517 0.7517 0.0920 0.6448 0.6448 0.4528 0.4528 0.5390 0.4169 0.4169 0.1050 0.1940 0.1940 0.3587 0.3587 0.3354 0.1641 0.1695 0.1674 0.2935 0.2935 0.1985 0.2126 0.2754 0.2696 0.2298 0.2346 0.2432 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.36346290 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404160.10121619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.91789368 PAW double counting = 61826.71687457 -60207.90344838 entropy T*S EENTRO = 0.01035213 eigenvalues EBANDS = -2278.23192751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09366765 eV energy without entropy = -414.10401977 energy(sigma->0) = -414.09711836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) : 0.3196837E-02 (-0.8714100E-05) number of electron 674.0000010 magnetization 4.3622699 augmentation part 199.9329477 magnetization 3.2531850 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.643725 electrons x Angstroem Tr[quadrupol] -14421.475490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012123 eV added-field ion interaction -36.187567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10429E+01 rms(broyden)= 0.10429E+01 rms(prec ) = 0.10562E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8583 6.0127 3.9981 2.6017 2.3543 2.3543 0.9925 0.9925 1.4365 1.0528 1.0528 1.1531 0.9871 0.7728 0.7728 0.5860 0.5860 0.0866 0.0579 0.6069 0.6069 0.0448 0.4030 0.4030 0.1146 0.4156 0.4156 0.1640 0.1692 0.1674 0.3292 0.3292 0.3194 0.2066 0.2337 0.2337 0.2469 0.2405 0.2639 0.2867 0.2796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.45260297 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404160.43872499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.91605429 PAW double counting = 61826.10670524 -60207.30142046 entropy T*S EENTRO = 0.01031015 eigenvalues EBANDS = -2277.97033917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09047081 eV energy without entropy = -414.10078096 energy(sigma->0) = -414.09390753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1108194E+00 (-0.3565546E-02) number of electron 674.0000010 magnetization 4.4497410 augmentation part 199.9522648 magnetization 3.3659899 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.594159 electrons x Angstroem Tr[quadrupol] -14421.419397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010328 eV added-field ion interaction -33.401154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10117E+01 rms(broyden)= 0.10117E+01 rms(prec ) = 0.10272E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8852 6.1179 4.2433 2.6131 2.3325 2.3325 1.5239 1.5239 1.6735 0.9342 0.9342 1.0484 1.0484 0.8662 0.8662 0.1161 0.7297 0.6366 0.6366 0.0593 0.5493 0.3530 0.3530 0.4230 0.4230 0.0952 0.0952 0.3479 0.3479 0.3227 0.1641 0.1693 0.1674 0.2025 0.2918 0.2356 0.2356 0.2350 0.2443 0.2535 0.2662 0.2800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.24081079 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404151.64429722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.73307073 PAW double counting = 61820.60225988 -60201.68439781 entropy T*S EENTRO = 0.01096572 eigenvalues EBANDS = -2289.59404341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.20129017 eV energy without entropy = -414.21225589 energy(sigma->0) = -414.20494541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1871157E+00 (-0.7011109E-02) number of electron 674.0000010 magnetization 4.1286046 augmentation part 199.9803196 magnetization 3.0540463 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.527558 electrons x Angstroem Tr[quadrupol] -14421.478060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008142 eV added-field ion interaction -26.509041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97346E+00 rms(broyden)= 0.97346E+00 rms(prec ) = 0.99541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9290 6.7473 5.4490 2.5424 2.2443 2.2443 1.8296 1.8296 1.8682 0.9685 0.9685 1.0501 1.0501 0.8406 0.8406 0.0761 0.0604 0.6565 0.6565 0.5657 0.5657 0.5067 0.0781 0.4050 0.4050 0.2244 0.2244 0.3685 0.3056 0.3056 0.3326 0.1646 0.1696 0.1674 0.2080 0.2828 0.2828 0.2824 0.2824 0.2522 0.2326 0.2428 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.13510966 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404138.37676307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.40249627 PAW double counting = 61801.59628209 -60182.55293820 entropy T*S EENTRO = 0.01169097 eigenvalues EBANDS = -2309.73862473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38840584 eV energy without entropy = -414.40009681 energy(sigma->0) = -414.39230283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.3941343E+00 (-0.1752138E-01) number of electron 674.0000010 magnetization 4.0124984 augmentation part 200.0324839 magnetization 3.0155394 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.426839 electrons x Angstroem Tr[quadrupol] -14421.027420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005330 eV added-field ion interaction -22.721573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86930E+00 rms(broyden)= 0.86930E+00 rms(prec ) = 0.89563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9298 6.5862 5.2813 1.9625 1.9625 2.3872 2.1962 2.1962 2.0178 1.1977 1.1977 1.0629 1.0629 0.9018 0.9018 0.6589 0.6589 0.2733 0.2733 0.0620 0.0328 0.5621 0.5621 0.4845 0.4845 0.4951 0.0808 0.4323 0.3427 0.3427 0.3322 0.1641 0.1674 0.1693 0.1915 0.2551 0.2551 0.2881 0.2795 0.2601 0.2299 0.2490 0.2436 0.2360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.92538912 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404108.03777455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76242604 PAW double counting = 61774.42244836 -60155.05437535 entropy T*S EENTRO = 0.01291668 eigenvalues EBANDS = -2343.94791158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.78254012 eV energy without entropy = -414.79545680 energy(sigma->0) = -414.78684568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1460693E+00 (-0.2625101E-02) number of electron 674.0000010 magnetization 3.7931883 augmentation part 200.0532218 magnetization 2.8251942 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.392333 electrons x Angstroem Tr[quadrupol] -14420.630853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004503 eV added-field ion interaction -22.055351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81249E+00 rms(broyden)= 0.81249E+00 rms(prec ) = 0.83505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9347 6.5461 5.4071 1.9891 1.9891 2.1682 2.1682 2.1860 2.1860 1.4129 1.4129 1.0676 1.0676 0.9245 0.9245 0.3181 0.3181 0.0618 0.0295 0.6627 0.6627 0.6109 0.6109 0.5387 0.5387 0.5090 0.0803 0.4308 0.3443 0.3443 0.3350 0.1642 0.1674 0.1694 0.1921 0.2908 0.2853 0.2853 0.2640 0.2640 0.2577 0.2429 0.2291 0.2327 0.2354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.59243830 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404092.64155155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.50479631 PAW double counting = 61764.50564647 -60144.99648317 entropy T*S EENTRO = 0.01302683 eigenvalues EBANDS = -2360.04082381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.92860946 eV energy without entropy = -414.94163629 energy(sigma->0) = -414.93295173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17790 total energy-change (2. order) :-0.1143618E+00 (-0.1312371E-02) number of electron 674.0000010 magnetization 2.5357015 augmentation part 200.0639729 magnetization 1.5988113 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.375478 electrons x Angstroem Tr[quadrupol] -14420.258046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004125 eV added-field ion interaction -21.107823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76525E+00 rms(broyden)= 0.76525E+00 rms(prec ) = 0.78025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8341 3.3029 3.1487 2.3667 2.3667 2.4081 1.8675 1.8675 1.4522 1.4522 1.4022 1.1093 1.0390 0.6610 0.6610 0.8491 0.0684 0.0684 0.6352 0.6352 0.6178 0.4912 0.3467 0.3467 0.0749 0.3759 0.3759 0.1647 0.1674 0.1696 0.3257 0.3086 0.3086 0.2150 0.2150 0.2255 0.2255 0.2807 0.2688 0.2601 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.54034469 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404080.63362529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31205628 PAW double counting = 61759.47593195 -60139.87629766 entropy T*S EENTRO = 0.01243384 eigenvalues EBANDS = -2373.00815620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.04297123 eV energy without entropy = -415.05540507 energy(sigma->0) = -415.04711584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1782932E+00 (-0.6788513E-02) number of electron 674.0000010 magnetization 3.0222435 augmentation part 200.0614167 magnetization 2.2522358 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.374396 electrons x Angstroem Tr[quadrupol] -14419.952561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004101 eV added-field ion interaction -18.812902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71565E+00 rms(broyden)= 0.71565E+00 rms(prec ) = 0.71964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8495 4.3428 2.7502 2.7502 2.3188 2.3188 2.0012 2.0012 1.4332 1.4332 1.4049 1.1698 1.0199 0.6506 0.6506 0.8540 0.0724 0.0724 0.6324 0.6324 0.6321 0.5007 0.3419 0.3419 0.0928 0.3789 0.3789 0.1648 0.1678 0.1678 0.3267 0.3174 0.3012 0.2871 0.2871 0.1953 0.2067 0.2333 0.2333 0.2675 0.2579 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.83529005 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404068.51020919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.01457028 PAW double counting = 61762.77165187 -60143.10997852 entropy T*S EENTRO = 0.00554405 eigenvalues EBANDS = -2387.36247410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22126440 eV energy without entropy = -415.22680845 energy(sigma->0) = -415.22311242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.3320438E+00 (-0.6864140E-02) number of electron 674.0000010 magnetization 3.0067491 augmentation part 200.0717093 magnetization 2.1965083 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.334409 electrons x Angstroem Tr[quadrupol] -14419.033496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003272 eV added-field ion interaction -15.805817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61955E+00 rms(broyden)= 0.61955E+00 rms(prec ) = 0.62533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8972 6.1085 2.8076 2.8076 2.4338 2.4338 2.1491 2.1491 1.3872 1.3872 1.4123 1.1882 1.0043 0.6272 0.6272 0.8462 0.6806 0.6806 0.6554 0.0655 0.0655 0.5852 0.3734 0.3734 0.0842 0.3865 0.3865 0.3671 0.2084 0.2084 0.1646 0.1698 0.1674 0.3300 0.2165 0.3027 0.3027 0.2856 0.2674 0.2571 0.2571 0.2359 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.84320412 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404043.06205324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57200984 PAW double counting = 61750.83128056 -60130.92047542 entropy T*S EENTRO = 0.00784227 eigenvalues EBANDS = -2415.95945747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55330817 eV energy without entropy = -415.56115044 energy(sigma->0) = -415.55592226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1632010E+00 (-0.5311885E-02) number of electron 674.0000010 magnetization 2.6444395 augmentation part 200.0777319 magnetization 1.8566789 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.341346 electrons x Angstroem Tr[quadrupol] -14418.039532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003409 eV added-field ion interaction -16.133700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56805E+00 rms(broyden)= 0.56805E+00 rms(prec ) = 0.61373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9187 6.3915 3.2682 3.2682 2.2016 2.2016 2.2518 2.2518 1.4589 1.4589 1.4235 1.1870 0.8292 0.8292 1.0107 0.8368 0.7292 0.7292 0.0772 0.0772 0.6408 0.5817 0.0580 0.4091 0.4091 0.3968 0.3968 0.2230 0.2230 0.1637 0.1637 0.1670 0.1670 0.3336 0.2828 0.2828 0.2158 0.3183 0.3061 0.2369 0.2443 0.2559 0.2671 0.2803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.51518362 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404021.03020173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.35862167 PAW double counting = 61748.19456590 -60128.10220718 entropy T*S EENTRO = 0.00774469 eigenvalues EBANDS = -2437.79455733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71650920 eV energy without entropy = -415.72425389 energy(sigma->0) = -415.71909077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.2878572E+00 (-0.4380976E-02) number of electron 674.0000010 magnetization 2.2855849 augmentation part 200.0866802 magnetization 1.5790386 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.344832 electrons x Angstroem Tr[quadrupol] -14417.260718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003479 eV added-field ion interaction -16.298481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57360E+00 rms(broyden)= 0.57360E+00 rms(prec ) = 0.68066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9192 6.5328 3.4924 3.4924 2.2221 2.2221 2.2250 2.2250 1.5080 1.5080 1.3751 0.8100 0.8100 1.1406 1.0125 0.2548 0.8420 0.7273 0.7273 0.0848 0.6374 0.5803 0.0360 0.4573 0.4573 0.2495 0.2495 0.1295 0.3827 0.3827 0.1729 0.1654 0.1670 0.1670 0.3335 0.2161 0.3166 0.3070 0.2367 0.2436 0.2558 0.2707 0.2707 0.2666 0.2814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.35033282 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -404001.10293860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02091401 PAW double counting = 61745.48081502 -60125.22134002 entropy T*S EENTRO = 0.00603925 eigenvalues EBANDS = -2457.67253006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00436640 eV energy without entropy = -416.01040565 energy(sigma->0) = -416.00637948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17235 total energy-change (2. order) :-0.1651894E+00 (-0.4019681E-03) number of electron 674.0000010 magnetization 1.6372936 augmentation part 200.0850054 magnetization 0.9960435 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.362237 electrons x Angstroem Tr[quadrupol] -14417.166730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003839 eV added-field ion interaction -14.959561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60186E+00 rms(broyden)= 0.60186E+00 rms(prec ) = 0.73058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7584 4.3940 2.4104 2.4104 1.4237 1.4237 1.4634 1.3236 1.3236 0.5069 0.5069 0.8445 0.8445 1.0341 0.9791 0.9791 0.0209 0.7187 0.7187 0.7888 0.6723 0.6723 0.0385 0.3885 0.3839 0.1647 0.1674 0.1695 0.1845 0.3467 0.3467 0.3070 0.3070 0.3063 0.2148 0.2918 0.2363 0.2468 0.2488 0.2598 0.2670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.68889241 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403998.19579283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86334672 PAW double counting = 61745.23988119 -60124.99758831 entropy T*S EENTRO = 0.00459688 eigenvalues EBANDS = -2461.90723298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16955575 eV energy without entropy = -416.17415264 energy(sigma->0) = -416.17108805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) :-0.8363658E+00 (-0.4088080E-01) number of electron 674.0000010 magnetization 1.4674996 augmentation part 200.1581212 magnetization 1.0114006 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.272175 electrons x Angstroem Tr[quadrupol] -14415.359933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002167 eV added-field ion interaction -8.803976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75097E+00 rms(broyden)= 0.75095E+00 rms(prec ) = 0.98080E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7468 4.3946 2.3855 2.3855 1.3947 1.3947 1.5547 1.3334 1.3334 0.5354 0.5354 0.8456 0.8456 1.0241 0.9450 0.9450 0.8064 0.7415 0.7415 0.6849 0.6849 0.0115 0.0239 0.3964 0.3964 0.3825 0.3450 0.3450 0.1628 0.1628 0.1675 0.1683 0.1938 0.2161 0.3039 0.2914 0.2829 0.2361 0.2440 0.2508 0.2598 0.2667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.84614966 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403934.31019002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93937815 PAW double counting = 61705.77337294 -60085.07832011 entropy T*S EENTRO = 0.00350931 eigenvalues EBANDS = -2532.31416270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00592160 eV energy without entropy = -417.00943091 energy(sigma->0) = -417.00709137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17527 total energy-change (2. order) :-0.2341289E-01 (-0.4894537E-03) number of electron 674.0000010 magnetization 1.4718587 augmentation part 200.1538660 magnetization 1.0598802 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.289914 electrons x Angstroem Tr[quadrupol] -14415.391314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002459 eV added-field ion interaction -8.512802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76015E+00 rms(broyden)= 0.76015E+00 rms(prec ) = 0.10037E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7541 4.7276 2.1451 2.1451 2.1046 1.3784 1.3784 0.6805 0.6805 1.3572 0.3132 1.2350 0.8800 0.8800 1.0104 0.9168 0.9168 0.8932 0.7606 0.7210 0.6329 0.6329 0.0131 0.0417 0.4845 0.3863 0.3863 0.3439 0.3439 0.1823 0.1645 0.1671 0.1695 0.3092 0.2976 0.2186 0.2799 0.2309 0.2366 0.2440 0.2518 0.2630 0.2672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.13703121 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403933.79824833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94964446 PAW double counting = 61709.30803675 -60088.59695987 entropy T*S EENTRO = 0.00366473 eigenvalues EBANDS = -2533.16684460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02933448 eV energy without entropy = -417.03299921 energy(sigma->0) = -417.03055606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15988 total energy-change (2. order) :-0.8002573E-01 (-0.1619444E-03) number of electron 674.0000010 magnetization 1.4465343 augmentation part 200.1598089 magnetization 1.0295686 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.305904 electrons x Angstroem Tr[quadrupol] -14415.279062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002738 eV added-field ion interaction -8.069608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80190E+00 rms(broyden)= 0.80190E+00 rms(prec ) = 0.10666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7622 4.5830 2.2154 2.2154 2.0275 1.0826 1.0826 1.2784 1.2784 1.2809 1.2809 0.5462 0.5462 1.0147 1.0147 1.0007 0.9407 0.8214 0.7634 0.6741 0.6741 0.6635 0.0021 0.5413 0.0469 0.4499 0.3857 0.3857 0.3448 0.3448 0.1645 0.1671 0.1694 0.1823 0.3061 0.2987 0.2871 0.2189 0.2669 0.2669 0.2303 0.2363 0.2430 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.57994729 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403930.62596127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91828290 PAW double counting = 61703.16808418 -60082.45792641 entropy T*S EENTRO = 0.00503072 eigenvalues EBANDS = -2536.83115879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10936022 eV energy without entropy = -417.11439093 energy(sigma->0) = -417.11103712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8817 total energy-change (2. order) : 0.8611549E-02 (-0.5534080E-05) number of electron 674.0000010 magnetization 1.1299189 augmentation part 200.1595481 magnetization 0.7195072 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.305940 electrons x Angstroem Tr[quadrupol] -14415.322937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002738 eV added-field ion interaction -8.070553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79716E+00 rms(broyden)= 0.79716E+00 rms(prec ) = 0.10600E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7770 4.5909 2.2602 2.2602 2.0191 1.3072 1.3072 1.2761 1.2761 0.6757 0.6757 1.3159 1.3159 1.0040 1.0040 1.0334 1.0334 0.8858 0.7533 0.6862 0.6862 0.6830 0.0072 0.5297 0.0607 0.4493 0.4003 0.4003 0.3699 0.1645 0.1672 0.1694 0.1823 0.3257 0.3257 0.3171 0.2881 0.2881 0.2181 0.2222 0.2641 0.2641 0.2362 0.2450 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.57900168 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403931.26917288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92131389 PAW double counting = 61704.31574391 -60083.60626097 entropy T*S EENTRO = 0.00475780 eigenvalues EBANDS = -2536.18047325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10074867 eV energy without entropy = -417.10550647 energy(sigma->0) = -417.10233460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17510 total energy-change (2. order) :-0.6629997E-01 (-0.4310032E-03) number of electron 674.0000010 magnetization 0.0953356 augmentation part 200.1487930 magnetization -0.2135545 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.342679 electrons x Angstroem Tr[quadrupol] -14415.480190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003435 eV added-field ion interaction -9.039710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82590E+00 rms(broyden)= 0.82590E+00 rms(prec ) = 0.11139E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7121 1.9627 1.9627 1.9166 1.9166 1.6019 1.1647 1.1647 0.6782 0.6782 1.2038 1.2038 1.2568 1.0105 0.9470 0.9470 0.7572 0.7572 0.7596 0.0053 0.6702 0.5271 0.4875 0.4875 0.3906 0.1684 0.1684 0.1791 0.1949 0.3353 0.3228 0.3228 0.2683 0.2683 0.2977 0.2977 0.2211 0.2347 0.2573 0.2437 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.60914751 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403936.31687230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93681718 PAW double counting = 61714.56022946 -60093.87490628 entropy T*S EENTRO = 0.00486359 eigenvalues EBANDS = -2530.22066896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16704864 eV energy without entropy = -417.17191223 energy(sigma->0) = -417.16866983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1923968E+00 (-0.1687425E-02) number of electron 674.0000010 magnetization 0.0091799 augmentation part 200.1334709 magnetization -0.0012748 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.416505 electrons x Angstroem Tr[quadrupol] -14415.546623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005075 eV added-field ion interaction -13.472607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91139E+00 rms(broyden)= 0.91139E+00 rms(prec ) = 0.12532E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7043 1.9022 1.9022 1.9990 1.9990 1.2347 1.2347 1.5545 0.6293 0.6293 1.2067 1.2067 1.2676 1.0044 0.9464 0.9464 0.7553 0.7553 0.7507 0.0000 0.6754 0.3721 0.3721 0.4967 0.4967 0.4495 0.4027 0.1627 0.1627 0.1709 0.1822 0.3334 0.3213 0.3079 0.2967 0.2967 0.2218 0.2365 0.2365 0.2507 0.2507 0.2570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.17461032 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403943.86180471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93040926 PAW double counting = 61726.08991047 -60105.49869553 entropy T*S EENTRO = 0.00702885 eigenvalues EBANDS = -2518.33524525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35944541 eV energy without entropy = -417.36647426 energy(sigma->0) = -417.36178836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12261 total energy-change (2. order) : 0.2980167E-01 (-0.3466183E-04) number of electron 674.0000010 magnetization -0.2107293 augmentation part 200.1310717 magnetization -0.1915327 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.417600 electrons x Angstroem Tr[quadrupol] -14415.529133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005102 eV added-field ion interaction -14.753977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89779E+00 rms(broyden)= 0.89779E+00 rms(prec ) = 0.12331E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7307 2.5187 2.5187 1.6245 1.6245 1.4986 1.4986 1.4401 1.2712 1.2712 0.5803 0.5803 1.2732 1.0189 1.0189 1.0002 0.6666 0.6666 0.7417 0.7417 0.7291 0.0012 0.6634 0.4863 0.4863 0.4295 0.4026 0.1596 0.1654 0.1712 0.1840 0.3315 0.3315 0.3139 0.3014 0.2937 0.2166 0.2279 0.2345 0.2488 0.2488 0.2546 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.89321329 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403946.97010021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94395658 PAW double counting = 61727.21858442 -60106.63321670 entropy T*S EENTRO = 0.00628397 eigenvalues EBANDS = -2513.92270624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32964374 eV energy without entropy = -417.33592771 energy(sigma->0) = -417.33173840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16103 total energy-change (2. order) :-0.5328043E-01 (-0.1842296E-03) number of electron 674.0000010 magnetization -0.5487342 augmentation part 200.1234077 magnetization -0.4509685 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.441296 electrons x Angstroem Tr[quadrupol] -14415.576618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005697 eV added-field ion interaction -15.591180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92174E+00 rms(broyden)= 0.92174E+00 rms(prec ) = 0.12726E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7682 3.8183 2.6461 1.9577 1.9577 1.3025 1.3025 1.4617 1.3023 1.3023 0.6063 0.6063 1.2437 0.9773 0.9773 1.0008 0.8655 0.8655 0.7446 0.7446 0.6768 0.6506 0.0027 0.4843 0.4843 0.4488 0.3961 0.3439 0.3439 0.3336 0.1695 0.1695 0.1673 0.1698 0.1843 0.2952 0.2952 0.2186 0.2675 0.2668 0.2372 0.2482 0.2482 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.05541566 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403950.58126164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96360571 PAW double counting = 61728.37707656 -60107.80159396 entropy T*S EENTRO = 0.00756947 eigenvalues EBANDS = -2509.53807714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38292417 eV energy without entropy = -417.39049364 energy(sigma->0) = -417.38544733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16163 total energy-change (2. order) :-0.6379908E-01 (-0.2155073E-03) number of electron 674.0000010 magnetization -0.7194662 augmentation part 200.1136988 magnetization -0.5123554 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.470394 electrons x Angstroem Tr[quadrupol] -14415.707791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006473 eV added-field ion interaction -16.619207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95331E+00 rms(broyden)= 0.95331E+00 rms(prec ) = 0.13215E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7911 4.9354 2.6795 2.0511 2.0511 1.2878 1.2878 1.3611 1.3611 1.1918 1.1918 1.0619 1.0619 0.5994 0.5994 1.0013 1.0013 0.8318 0.7564 0.7564 0.6630 0.6630 0.0045 0.6018 0.4758 0.4758 0.3987 0.3443 0.3443 0.3292 0.1908 0.1908 0.1677 0.1698 0.1829 0.2129 0.2129 0.2993 0.2890 0.2749 0.2567 0.2567 0.2501 0.2401 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.02661175 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403956.26125148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98759711 PAW double counting = 61730.16095133 -60109.60352500 entropy T*S EENTRO = 0.00916233 eigenvalues EBANDS = -2502.90061046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44672325 eV energy without entropy = -417.45588558 energy(sigma->0) = -417.44977736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12940 total energy-change (2. order) : 0.3404495E-01 (-0.5616927E-04) number of electron 674.0000010 magnetization -1.0227534 augmentation part 200.1138266 magnetization -0.7603380 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.474028 electrons x Angstroem Tr[quadrupol] -14415.878537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006574 eV added-field ion interaction -16.747616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94539E+00 rms(broyden)= 0.94539E+00 rms(prec ) = 0.13080E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8071 5.7604 1.9005 1.8150 1.8150 1.3919 1.3919 1.3568 1.3568 0.7268 0.7268 1.1537 1.0827 0.9313 0.9313 0.8734 0.8734 0.7028 0.7028 0.7411 0.0115 0.6000 0.4715 0.4715 0.4272 0.3460 0.3460 0.2255 0.2255 0.1672 0.1720 0.1813 0.3320 0.2192 0.3009 0.2415 0.2415 0.2557 0.2557 0.2852 0.2739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.89810262 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403959.49977743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99676074 PAW double counting = 61730.24191552 -60109.69271021 entropy T*S EENTRO = 0.00905795 eigenvalues EBANDS = -2499.50036866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41267830 eV energy without entropy = -417.42173625 energy(sigma->0) = -417.41569761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16645 total energy-change (2. order) :-0.1502816E-01 (-0.3549279E-03) number of electron 674.0000010 magnetization -1.1243716 augmentation part 200.0956844 magnetization -0.7593294 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.491978 electrons x Angstroem Tr[quadrupol] -14416.012574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007081 eV added-field ion interaction -17.381789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96601E+00 rms(broyden)= 0.96601E+00 rms(prec ) = 0.13380E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8266 6.3127 2.0203 2.0203 1.8730 1.3798 1.3798 0.7091 0.7091 1.3407 1.3407 0.9968 0.9968 1.1493 1.1246 0.8954 0.8954 0.7016 0.7016 0.7735 0.0061 0.6002 0.5138 0.5138 0.4455 0.3686 0.3686 0.1665 0.1718 0.1782 0.3383 0.3271 0.3008 0.2179 0.2573 0.2573 0.2349 0.2349 0.2882 0.2553 0.2553 0.2685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.26342200 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403967.46545579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06865546 PAW double counting = 61739.03656073 -60118.52201374 entropy T*S EENTRO = 0.01049738 eigenvalues EBANDS = -2490.95371365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42770646 eV energy without entropy = -417.43820384 energy(sigma->0) = -417.43120559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16449 total energy-change (2. order) :-0.7079040E-01 (-0.2239108E-03) number of electron 674.0000010 magnetization -1.2357636 augmentation part 200.0868514 magnetization -0.8394896 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.502821 electrons x Angstroem Tr[quadrupol] -14415.956986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007397 eV added-field ion interaction -17.764879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99880E+00 rms(broyden)= 0.99880E+00 rms(prec ) = 0.13849E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8492 7.2399 2.0220 2.0220 1.9904 1.3737 1.3737 0.7819 0.7819 1.4910 1.3826 1.0467 1.0467 1.1524 1.1524 0.8715 0.8715 0.8327 0.6925 0.6925 0.0104 0.5981 0.5598 0.5598 0.1325 0.4282 0.4282 0.1624 0.1705 0.1836 0.3446 0.3386 0.3386 0.2139 0.3013 0.3013 0.2890 0.2276 0.2419 0.2419 0.2626 0.2569 0.2569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.88001639 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403969.89048521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08930354 PAW double counting = 61738.48262602 -60117.98836443 entropy T*S EENTRO = 0.01162590 eigenvalues EBANDS = -2488.21756023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49849686 eV energy without entropy = -417.51012276 energy(sigma->0) = -417.50237216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16317 total energy-change (2. order) :-0.9834282E-01 (-0.2235989E-03) number of electron 674.0000010 magnetization -1.2653126 augmentation part 200.0794221 magnetization -0.8234601 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.518818 electrons x Angstroem Tr[quadrupol] -14415.904217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007875 eV added-field ion interaction -18.330079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10462E+01 rms(broyden)= 0.10462E+01 rms(prec ) = 0.14544E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8558 7.4545 2.2734 2.2734 1.4603 1.4603 1.6607 1.6607 0.8960 0.8960 1.3545 1.0819 1.0819 1.1697 0.9715 0.8968 0.8968 0.8799 0.6631 0.6631 0.0800 0.6026 0.5906 0.5906 0.0159 0.4381 0.4381 0.3590 0.3360 0.3360 0.1641 0.1706 0.1845 0.1914 0.3166 0.3032 0.2135 0.2187 0.2864 0.2408 0.2453 0.2592 0.2592 0.2636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.31433905 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403972.46888410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11288333 PAW double counting = 61738.72160976 -60118.24191324 entropy T*S EENTRO = 0.01289294 eigenvalues EBANDS = -2485.18210857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59683968 eV energy without entropy = -417.60973262 energy(sigma->0) = -417.60113733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11420 total energy-change (2. order) :-0.1796871E-02 (-0.2047776E-04) number of electron 674.0000010 magnetization -1.2378386 augmentation part 200.0802858 magnetization -0.7795586 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.520613 electrons x Angstroem Tr[quadrupol] -14415.962859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007929 eV added-field ion interaction -18.393486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10522E+01 rms(broyden)= 0.10522E+01 rms(prec ) = 0.14615E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8594 7.3759 2.3317 2.3317 1.5686 1.5686 1.2289 1.2289 1.5542 1.5542 1.3382 1.0710 1.0710 1.1614 1.0836 0.8808 0.8808 0.8646 0.1182 0.6547 0.6547 0.6043 0.5963 0.5963 0.0049 0.4311 0.4311 0.4156 0.3431 0.3431 0.1537 0.1705 0.1676 0.1842 0.3167 0.3031 0.2900 0.2084 0.2120 0.2621 0.2621 0.2403 0.2482 0.2482 0.2587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.25087691 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403973.83332865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11724938 PAW double counting = 61736.66214543 -60116.18403705 entropy T*S EENTRO = 0.01313706 eigenvalues EBANDS = -2483.75902079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59863655 eV energy without entropy = -417.61177361 energy(sigma->0) = -417.60301557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11285 total energy-change (2. order) : 0.2838470E-01 (-0.2315835E-04) number of electron 674.0000010 magnetization -1.2195421 augmentation part 200.0830560 magnetization -0.7765482 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.513746 electrons x Angstroem Tr[quadrupol] -14415.945671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007722 eV added-field ion interaction -18.150883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10381E+01 rms(broyden)= 0.10381E+01 rms(prec ) = 0.14405E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8620 7.0519 2.4284 2.4284 1.6388 1.6388 1.2255 1.2255 1.1727 1.1727 1.2159 1.2159 1.0557 0.8212 0.8212 0.8431 0.8306 0.8306 0.6981 0.0340 0.1944 0.1944 0.5783 0.5067 0.5067 0.3874 0.3739 0.1799 0.1799 0.1692 0.1767 0.3203 0.3203 0.2135 0.2916 0.2879 0.2590 0.2590 0.2508 0.2405 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.49368773 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403972.37286673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10685325 PAW double counting = 61736.39230107 -60115.90711011 entropy T*S EENTRO = 0.01273500 eigenvalues EBANDS = -2485.43019322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57025185 eV energy without entropy = -417.58298685 energy(sigma->0) = -417.57449685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13358 total energy-change (2. order) :-0.3100796E-01 (-0.6945385E-04) number of electron 674.0000010 magnetization -1.2181503 augmentation part 200.0736234 magnetization -0.7742143 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.519158 electrons x Angstroem Tr[quadrupol] -14415.907450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007885 eV added-field ion interaction -18.342092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10494E+01 rms(broyden)= 0.10494E+01 rms(prec ) = 0.14603E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8450 7.0419 2.4187 2.4187 1.6073 1.6073 1.1931 1.1931 1.1868 1.1868 1.2118 1.2118 1.0451 0.8355 0.8355 0.8692 0.8158 0.8158 0.6941 0.0402 0.5748 0.1956 0.1956 0.5152 0.4777 0.3842 0.3599 0.3599 0.1663 0.1663 0.1687 0.1763 0.3091 0.3091 0.3106 0.2157 0.2796 0.2583 0.2583 0.2515 0.2412 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.30231509 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403973.62768471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12912009 PAW double counting = 61741.23841964 -60120.73640156 entropy T*S EENTRO = 0.01299758 eigenvalues EBANDS = -2484.05436710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60125981 eV energy without entropy = -417.61425739 energy(sigma->0) = -417.60559234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9373 total energy-change (2. order) : 0.1707478E-01 (-0.6366749E-05) number of electron 674.0000010 magnetization -1.2324933 augmentation part 200.0754167 magnetization -0.7887073 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.517058 electrons x Angstroem Tr[quadrupol] -14415.930085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007821 eV added-field ion interaction -18.267891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10434E+01 rms(broyden)= 0.10434E+01 rms(prec ) = 0.14510E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8399 6.9644 2.4505 2.4505 1.2783 1.2783 1.4967 1.4967 1.2547 1.2547 1.2008 1.2008 1.0638 0.9476 0.8541 0.8541 0.7975 0.7975 0.0268 0.2091 0.2091 0.6131 0.6131 0.5633 0.5253 0.5253 0.3909 0.3753 0.1914 0.1914 0.1746 0.1746 0.1688 0.3181 0.3181 0.3013 0.2158 0.2796 0.2586 0.2586 0.2512 0.2413 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.37658001 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403973.48590893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12635134 PAW double counting = 61741.00826288 -60120.50279600 entropy T*S EENTRO = 0.01285814 eigenvalues EBANDS = -2484.25387363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58418503 eV energy without entropy = -417.59704317 energy(sigma->0) = -417.58847108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10033 total energy-change (2. order) :-0.5266297E-02 (-0.8057494E-05) number of electron 674.0000010 magnetization -1.2355208 augmentation part 200.0753564 magnetization -0.7842730 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.520243 electrons x Angstroem Tr[quadrupol] -14415.942427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007918 eV added-field ion interaction -18.380393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10464E+01 rms(broyden)= 0.10464E+01 rms(prec ) = 0.14563E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8517 6.9585 2.4388 2.4388 1.4023 1.4023 1.4723 1.4723 1.5572 1.5572 1.1672 1.1672 1.0607 1.0607 0.8555 0.8555 0.8285 0.7283 0.6719 0.6719 0.2051 0.2051 0.0208 0.5700 0.5338 0.5338 0.4652 0.3950 0.3709 0.3180 0.3180 0.1652 0.1710 0.1837 0.1837 0.1767 0.2971 0.2182 0.2767 0.2601 0.2549 0.2549 0.2400 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.26398155 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403973.80633364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12882891 PAW double counting = 61741.68681306 -60121.17986678 entropy T*S EENTRO = 0.01301599 eigenvalues EBANDS = -2483.83023158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58945132 eV energy without entropy = -417.60246732 energy(sigma->0) = -417.59378999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7497 total energy-change (2. order) :-0.6294104E-03 (-0.3467415E-05) number of electron 674.0000010 magnetization -1.2263093 augmentation part 200.0752593 magnetization -0.7722962 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.521482 electrons x Angstroem Tr[quadrupol] -14415.951501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007956 eV added-field ion interaction -18.424168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10471E+01 rms(broyden)= 0.10471E+01 rms(prec ) = 0.14577E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8586 7.0970 2.3428 2.3428 1.4131 1.4131 1.7622 1.7622 1.5018 1.5018 1.2792 1.2792 1.0501 1.0501 0.8482 0.8482 0.8101 0.7807 0.7807 0.0337 0.1921 0.1921 0.6737 0.5587 0.5587 0.5689 0.5111 0.3942 0.3686 0.1773 0.1773 0.1645 0.1702 0.1778 0.3367 0.3265 0.3030 0.2147 0.2929 0.2772 0.2573 0.2573 0.2406 0.2406 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.22016895 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403973.97621283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12991152 PAW double counting = 61742.07112557 -60121.56248924 entropy T*S EENTRO = 0.01306154 eigenvalues EBANDS = -2483.61998741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59008073 eV energy without entropy = -417.60314227 energy(sigma->0) = -417.59443458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7974 total energy-change (2. order) : 0.3688574E-02 (-0.5566868E-05) number of electron 674.0000010 magnetization -1.3414089 augmentation part 200.0738013 magnetization -0.8874524 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.521788 electrons x Angstroem Tr[quadrupol] -14415.970514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007965 eV added-field ion interaction -18.434987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10462E+01 rms(broyden)= 0.10462E+01 rms(prec ) = 0.14562E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8179 6.6186 2.1753 2.0333 2.0333 1.0016 1.0016 1.4702 1.3254 1.3254 1.0953 0.9958 0.9958 0.8178 0.8178 0.8130 0.7474 0.0574 0.6945 0.3915 0.3915 0.5422 0.5422 0.5135 0.0832 0.4488 0.3721 0.1625 0.1688 0.1688 0.1793 0.3216 0.3216 0.2182 0.3019 0.2882 0.2378 0.2468 0.2608 0.2608 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.20934083 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403974.50086328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13246052 PAW double counting = 61742.91163561 -60122.40315601 entropy T*S EENTRO = 0.01307052 eigenvalues EBANDS = -2483.08322150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58639216 eV energy without entropy = -417.59946268 energy(sigma->0) = -417.59074900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17393 total energy-change (2. order) :-0.2056405E+00 (-0.7401153E-03) number of electron 674.0000010 magnetization -1.4358484 augmentation part 200.0471051 magnetization -0.9607293 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.551334 electrons x Angstroem Tr[quadrupol] -14415.603327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008893 eV added-field ion interaction -19.478864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11116E+01 rms(broyden)= 0.11116E+01 rms(prec ) = 0.15620E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8101 6.6039 2.2491 2.0403 2.0403 0.9721 0.9721 1.4934 1.2935 1.2935 1.0788 1.0788 0.9918 0.8318 0.8318 0.8984 0.0856 0.4251 0.4251 0.7107 0.7107 0.5431 0.5431 0.0649 0.4783 0.4783 0.3937 0.1628 0.1691 0.1691 0.1737 0.1943 0.2044 0.3402 0.3204 0.3204 0.2423 0.2648 0.2648 0.2727 0.2886 0.2964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.16453552 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403974.51592837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17300593 PAW double counting = 61754.06280216 -60133.56746349 entropy T*S EENTRO = 0.01378763 eigenvalues EBANDS = -2482.25711322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79203268 eV energy without entropy = -417.80582031 energy(sigma->0) = -417.79662855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13489 total energy-change (2. order) : 0.2096562E-01 (-0.6851595E-04) number of electron 674.0000010 magnetization -1.5521718 augmentation part 200.0424031 magnetization -1.0466689 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.555795 electrons x Angstroem Tr[quadrupol] -14415.714430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009037 eV added-field ion interaction -19.636461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11042E+01 rms(broyden)= 0.11042E+01 rms(prec ) = 0.15486E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8241 6.6492 2.2587 2.0134 2.0134 1.0271 1.0271 1.4263 1.4263 1.3431 1.1952 1.1496 0.5191 0.5191 0.9283 0.9283 0.9217 0.7495 0.7495 0.0135 0.7012 0.6481 0.6481 0.4898 0.4670 0.4670 0.3933 0.1577 0.1655 0.1709 0.1709 0.1768 0.3533 0.2148 0.2277 0.3190 0.3190 0.2494 0.2699 0.2699 0.2797 0.2797 0.3135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.00679427 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403976.74976459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17309421 PAW double counting = 61756.48148221 -60136.00080607 entropy T*S EENTRO = 0.01428819 eigenvalues EBANDS = -2479.83049644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77106706 eV energy without entropy = -417.78535525 energy(sigma->0) = -417.77582979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14163 total energy-change (2. order) :-0.6523493E-01 (-0.7772183E-04) number of electron 674.0000010 magnetization -1.7246725 augmentation part 200.0384994 magnetization -1.1845632 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.569098 electrons x Angstroem Tr[quadrupol] -14415.689494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009475 eV added-field ion interaction -20.106482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11261E+01 rms(broyden)= 0.11261E+01 rms(prec ) = 0.15808E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8498 7.0902 2.4718 2.4718 1.9083 1.4966 1.4966 0.7449 0.7449 0.9167 0.9167 1.3136 1.2477 1.1407 0.9682 0.9466 0.9466 0.7865 0.7865 0.0095 0.7036 0.6509 0.6509 0.5032 0.4852 0.4852 0.3938 0.3938 0.1568 0.1659 0.1718 0.1728 0.1728 0.2138 0.2138 0.3370 0.3198 0.3198 0.2981 0.2517 0.2589 0.2589 0.2851 0.2736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.53633566 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403977.04994262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16083361 PAW double counting = 61758.29538940 -60137.83716644 entropy T*S EENTRO = 0.01467928 eigenvalues EBANDS = -2479.09077204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83630198 eV energy without entropy = -417.85098126 energy(sigma->0) = -417.84119508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15920 total energy-change (2. order) :-0.1214443E+00 (-0.1887826E-03) number of electron 674.0000010 magnetization -1.7485366 augmentation part 200.0336120 magnetization -1.1523625 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.588795 electrons x Angstroem Tr[quadrupol] -14415.623766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010142 eV added-field ion interaction -20.802387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11673E+01 rms(broyden)= 0.11673E+01 rms(prec ) = 0.16415E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8517 7.0933 2.8349 2.8349 1.8101 1.1006 1.1006 0.7471 0.7471 1.3081 1.3081 1.3666 1.2987 1.1628 1.0372 0.9321 0.7759 0.7759 0.8449 0.7262 0.6633 0.0002 0.6449 0.5138 0.4765 0.4250 0.4250 0.4133 0.1482 0.1986 0.1986 0.1653 0.1799 0.1770 0.1692 0.2260 0.3358 0.3197 0.3197 0.3092 0.2503 0.2600 0.2729 0.2884 0.2884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.83976322 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403977.05092352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14186522 PAW double counting = 61760.87593320 -60140.44796367 entropy T*S EENTRO = 0.01488091 eigenvalues EBANDS = -2478.46564282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95774630 eV energy without entropy = -417.97262721 energy(sigma->0) = -417.96270661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9232 total energy-change (2. order) :-0.1427938E-01 (-0.6729434E-05) number of electron 674.0000010 magnetization 2.5049155 augmentation part 200.0329912 magnetization 3.1081860 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.590465 electrons x Angstroem Tr[quadrupol] -14415.617273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010200 eV added-field ion interaction -20.861368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11707E+01 rms(broyden)= 0.11707E+01 rms(prec ) = 0.16459E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8342 5.4830 2.8815 1.8416 1.8416 1.8568 1.4685 1.2955 1.2955 1.1700 1.0571 1.0571 0.7960 0.7960 0.8448 0.8448 0.8026 0.7030 0.6346 0.6346 0.1039 0.5234 0.4784 0.4691 0.4125 0.1639 0.1653 0.1696 0.1767 0.2048 0.3531 0.3531 0.2287 0.3243 0.3049 0.3049 0.2433 0.2550 0.2680 0.2701 0.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.78072488 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403976.73164454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13349973 PAW double counting = 61761.39606180 -60140.97218042 entropy T*S EENTRO = 0.01493978 eigenvalues EBANDS = -2478.72776807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97202568 eV energy without entropy = -417.98696546 energy(sigma->0) = -417.97700561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.2209258E+01 (-0.1845172E+00) number of electron 674.0000010 magnetization 1.8986685 augmentation part 200.2467379 magnetization 1.3438693 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.091068 electrons x Angstroem Tr[quadrupol] -14416.035977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000243 eV added-field ion interaction -4.847731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26377E+00 rms(broyden)= 0.26335E+00 rms(prec ) = 0.27710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8198 5.6872 2.7523 1.6830 1.6830 1.9009 1.4652 1.3009 1.3009 1.1455 1.0577 1.0577 0.7647 0.7647 0.8399 0.8399 0.8559 0.6977 0.6632 0.6632 0.5632 0.5388 0.4947 0.1035 0.4448 0.3687 0.1642 0.1642 0.1694 0.1763 0.3478 0.2105 0.2279 0.2279 0.3289 0.2990 0.2990 0.3029 0.2519 0.2685 0.2690 0.2690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.80431851 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403932.10860597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12697222 PAW double counting = 61743.92923280 -60122.43456644 entropy T*S EENTRO = 0.00575902 eigenvalues EBANDS = -2539.22021932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76276802 eV energy without entropy = -415.76852704 energy(sigma->0) = -415.76468769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.2565750E+00 (-0.2790274E-02) number of electron 674.0000010 magnetization 1.5184689 augmentation part 200.2275242 magnetization 1.0796257 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.157047 electrons x Angstroem Tr[quadrupol] -14416.459455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000722 eV added-field ion interaction -4.142822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19656E+00 rms(broyden)= 0.19654E+00 rms(prec ) = 0.22187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8221 5.7110 2.7308 2.0574 1.6661 1.6661 1.4622 1.2842 1.2842 0.7905 0.7905 1.1243 1.0598 1.0598 0.9192 0.8153 0.8153 0.8159 0.7400 0.6088 0.5731 0.5731 0.5393 0.4964 0.0989 0.4142 0.3619 0.3538 0.3538 0.1637 0.1650 0.1696 0.1769 0.2047 0.3152 0.3152 0.2398 0.2398 0.2951 0.2887 0.2691 0.2656 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.50874912 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403940.40915892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32594689 PAW double counting = 61761.97452300 -60140.61651365 entropy T*S EENTRO = 0.00350359 eigenvalues EBANDS = -2531.42758422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50619303 eV energy without entropy = -415.50969662 energy(sigma->0) = -415.50736090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17760 total energy-change (2. order) : 0.3870669E-01 (-0.1083829E-02) number of electron 674.0000010 magnetization 1.2687795 augmentation part 200.2098726 magnetization 0.9401485 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.149815 electrons x Angstroem Tr[quadrupol] -14416.635642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000657 eV added-field ion interaction -7.080990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14880E+00 rms(broyden)= 0.14880E+00 rms(prec ) = 0.16560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8380 5.6749 2.8418 2.2013 1.7463 1.7463 1.5152 1.3432 1.3432 1.2809 0.8718 0.8718 1.0432 0.9978 0.9978 0.8892 0.8892 0.7356 0.7356 0.7181 0.6291 0.6144 0.5649 0.4971 0.1028 0.4231 0.3953 0.3759 0.1641 0.1641 0.1694 0.1781 0.2054 0.3474 0.3263 0.2425 0.2425 0.2423 0.3081 0.2924 0.2924 0.2622 0.2760 0.2760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.57064621 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403949.80554063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.36149426 PAW double counting = 61778.54924988 -60157.28950680 entropy T*S EENTRO = 0.00182138 eigenvalues EBANDS = -2518.98999182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46748635 eV energy without entropy = -415.46930773 energy(sigma->0) = -415.46809347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17782 total energy-change (2. order) :-0.1177339E-02 (-0.1376111E-02) number of electron 674.0000010 magnetization 0.9299022 augmentation part 200.2022257 magnetization 0.6846994 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.161174 electrons x Angstroem Tr[quadrupol] -14416.985900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000760 eV added-field ion interaction -4.732573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97839E-01 rms(broyden)= 0.97836E-01 rms(prec ) = 0.11367E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8424 5.6371 2.8907 2.3045 1.7890 1.7890 1.7151 1.3337 1.3337 1.3678 0.8583 0.8583 1.0792 1.0197 1.0197 0.8399 0.8399 0.8005 0.7691 0.7691 0.6236 0.6236 0.5682 0.5240 0.0951 0.4651 0.4160 0.1641 0.1641 0.1696 0.1771 0.2051 0.3782 0.3546 0.3438 0.3438 0.2406 0.2406 0.3004 0.3004 0.2929 0.2763 0.2763 0.2623 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.91895986 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403957.67500967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.35399522 PAW double counting = 61782.34403282 -60161.13820402 entropy T*S EENTRO = 0.00037215 eigenvalues EBANDS = -2513.40715120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46866368 eV energy without entropy = -415.46903583 energy(sigma->0) = -415.46878773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17327 total energy-change (2. order) :-0.1825530E+00 (-0.6308986E-03) number of electron 674.0000010 magnetization 0.6316122 augmentation part 200.2016525 magnetization 0.4506967 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.155085 electrons x Angstroem Tr[quadrupol] -14416.961578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000704 eV added-field ion interaction -6.404649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55098E-01 rms(broyden)= 0.55096E-01 rms(prec ) = 0.60002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8397 5.3311 3.1525 1.9644 1.6465 1.6465 1.5187 1.2322 1.2322 1.2337 1.0980 0.8505 0.8505 0.9928 0.9586 0.9586 0.7545 0.7545 0.6628 0.5779 0.5779 0.5122 0.1076 0.4430 0.4430 0.3671 0.1744 0.1680 0.1649 0.1632 0.2054 0.3304 0.3304 0.2281 0.3135 0.2962 0.2962 0.2543 0.2543 0.2630 0.2781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.24693955 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403957.49179751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14117199 PAW double counting = 61784.33090599 -60163.17446326 entropy T*S EENTRO = -0.00063242 eigenvalues EBANDS = -2511.83768216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65121665 eV energy without entropy = -415.65058424 energy(sigma->0) = -415.65100585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17070 total energy-change (2. order) :-0.1931201E+00 (-0.5838717E-03) number of electron 674.0000010 magnetization 0.3773855 augmentation part 200.1949605 magnetization 0.2503323 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.157857 electrons x Angstroem Tr[quadrupol] -14416.901608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000729 eV added-field ion interaction -6.990125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38441E-01 rms(broyden)= 0.38439E-01 rms(prec ) = 0.42076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8566 4.9405 4.1626 2.1660 1.5857 1.5857 1.5619 1.2745 1.2745 1.2563 1.1550 0.9928 0.9928 0.8476 0.8476 0.8619 0.8619 0.7727 0.6957 0.6628 0.5776 0.5776 0.4934 0.1067 0.4421 0.3910 0.1739 0.1678 0.1632 0.1649 0.2055 0.3526 0.2279 0.3272 0.2532 0.2532 0.2630 0.3136 0.2946 0.2946 0.2984 0.2821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.66143843 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403957.34614657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93181537 PAW double counting = 61789.40696526 -60168.27702542 entropy T*S EENTRO = -0.00134426 eigenvalues EBANDS = -2511.35438074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84433677 eV energy without entropy = -415.84299250 energy(sigma->0) = -415.84388868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16969 total energy-change (2. order) :-0.1999060E+00 (-0.6477359E-03) number of electron 674.0000010 magnetization 0.4377480 augmentation part 200.1900150 magnetization 0.3632509 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.151967 electrons x Angstroem Tr[quadrupol] -14416.907272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000676 eV added-field ion interaction -5.369074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34108E-01 rms(broyden)= 0.34107E-01 rms(prec ) = 0.36054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8733 4.8979 4.8979 2.1008 1.5642 1.5642 1.5716 1.5716 1.2831 1.2831 1.1887 1.0591 0.8444 0.8444 0.9858 0.9058 0.9058 0.7483 0.7483 0.6633 0.6060 0.5782 0.5231 0.1066 0.4569 0.3904 0.3904 0.1740 0.1624 0.1682 0.1649 0.2053 0.3451 0.3297 0.2277 0.3132 0.2953 0.2953 0.2788 0.2788 0.2559 0.2559 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.28254335 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403957.79792556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72801838 PAW double counting = 61788.47972314 -60167.34467000 entropy T*S EENTRO = -0.00177750 eigenvalues EBANDS = -2512.52449578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04424281 eV energy without entropy = -416.04246531 energy(sigma->0) = -416.04365031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16414 total energy-change (2. order) :-0.1214932E+00 (-0.5702009E-03) number of electron 674.0000010 magnetization 0.3244872 augmentation part 200.1876959 magnetization 0.2394719 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.145325 electrons x Angstroem Tr[quadrupol] -14416.472130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000618 eV added-field ion interaction -9.036750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26042E-01 rms(broyden)= 0.26041E-01 rms(prec ) = 0.27482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8975 5.2951 5.2951 2.2617 1.5734 1.5734 1.6608 1.6608 1.3089 1.2368 1.2368 1.1399 0.9722 0.9722 0.8414 0.8414 0.8084 0.8084 0.7952 0.7323 0.6661 0.5804 0.5554 0.5187 0.1065 0.4499 0.3995 0.1617 0.1732 0.1683 0.1648 0.3597 0.2069 0.2260 0.3200 0.3200 0.2468 0.2492 0.2591 0.2945 0.2945 0.2736 0.2833 0.3019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.61492485 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403955.46116673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61612859 PAW double counting = 61785.27542457 -60164.11381390 entropy T*S EENTRO = -0.00168065 eigenvalues EBANDS = -2511.22989394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16573605 eV energy without entropy = -416.16405540 energy(sigma->0) = -416.16517583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15599 total energy-change (2. order) :-0.6897370E-01 (-0.3801667E-03) number of electron 674.0000010 magnetization 0.2494584 augmentation part 200.1881053 magnetization 0.1828465 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.144524 electrons x Angstroem Tr[quadrupol] -14416.192313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000611 eV added-field ion interaction -10.280556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20226E-01 rms(broyden)= 0.20225E-01 rms(prec ) = 0.20987E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 5.5344 5.5344 2.4778 1.5729 1.5729 1.6571 1.6571 1.3537 1.2644 1.2644 1.1638 0.8426 0.8426 0.9879 0.9879 0.8423 0.8423 0.8091 0.7539 0.6780 0.5634 0.5634 0.5194 0.1064 0.4744 0.3990 0.3990 0.1616 0.1649 0.1681 0.1727 0.2020 0.3401 0.3401 0.2260 0.2394 0.3157 0.2547 0.2592 0.2970 0.2970 0.2729 0.2871 0.2871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.37112550 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403952.29923754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55459269 PAW double counting = 61783.83251788 -60162.67687830 entropy T*S EENTRO = -0.00157947 eigenvalues EBANDS = -2513.14959166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23470974 eV energy without entropy = -416.23313027 energy(sigma->0) = -416.23418325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15165 total energy-change (2. order) :-0.6630452E-01 (-0.3564287E-03) number of electron 674.0000010 magnetization 0.0200742 augmentation part 200.1898782 magnetization -0.0365526 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.140641 electrons x Angstroem Tr[quadrupol] -14416.000780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000579 eV added-field ion interaction -10.004342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14586E-01 rms(broyden)= 0.14586E-01 rms(prec ) = 0.15084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9729 6.3606 6.3606 2.3824 1.6228 1.6228 1.6242 1.3183 1.3183 1.3290 1.1055 1.1055 0.9836 0.9836 0.9384 0.8123 0.7857 0.7857 0.6749 0.6749 0.5214 0.5214 0.0975 0.4785 0.4054 0.3645 0.1846 0.1630 0.1651 0.1689 0.3379 0.3379 0.2270 0.2345 0.2468 0.2468 0.2646 0.3008 0.2837 0.2837 0.2915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.64737203 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403949.02894994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49325930 PAW double counting = 61782.57359467 -60161.42839402 entropy T*S EENTRO = -0.00147973 eigenvalues EBANDS = -2516.69075775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30101426 eV energy without entropy = -416.29953454 energy(sigma->0) = -416.30052102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15120 total energy-change (2. order) :-0.7776770E-01 (-0.4584814E-03) number of electron 674.0000010 magnetization -0.0308885 augmentation part 200.1904618 magnetization -0.0364997 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.142125 electrons x Angstroem Tr[quadrupol] -14415.944797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000591 eV added-field ion interaction -9.685885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14280E-01 rms(broyden)= 0.14279E-01 rms(prec ) = 0.17276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0021 7.4201 6.3715 2.5477 1.6953 1.6953 1.6153 1.3682 1.3682 1.4414 1.0904 1.0904 0.9846 0.9846 0.9192 0.9192 0.8079 0.7732 0.7223 0.6538 0.5568 0.5206 0.5206 0.0949 0.4537 0.3824 0.3656 0.1855 0.1684 0.1631 0.1648 0.3334 0.3370 0.2270 0.2344 0.2448 0.2448 0.3014 0.2795 0.2875 0.2875 0.2641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.96581692 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403949.20178769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42427886 PAW double counting = 61780.24883595 -60159.11812142 entropy T*S EENTRO = -0.00154861 eigenvalues EBANDS = -2516.83059713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37878196 eV energy without entropy = -416.37723334 energy(sigma->0) = -416.37826575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 107) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13712 total energy-change (2. order) :-0.5456266E-01 (-0.1472466E-03) number of electron 674.0000010 magnetization -0.0481650 augmentation part 200.1908812 magnetization -0.0442453 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.141517 electrons x Angstroem Tr[quadrupol] -14415.869252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000586 eV added-field ion interaction -9.222223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10082E-01 rms(broyden)= 0.10082E-01 rms(prec ) = 0.12242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0285 8.3025 6.3273 2.9348 1.6682 1.6682 1.6198 1.6198 1.3757 1.3757 1.0931 1.0931 1.0203 1.0203 1.0244 0.9365 0.8293 0.7361 0.7361 0.7114 0.6653 0.5260 0.5260 0.0944 0.4674 0.4069 0.1631 0.1647 0.1685 0.1840 0.3656 0.3502 0.3377 0.3195 0.2285 0.2346 0.2346 0.2492 0.3013 0.2884 0.2884 0.2718 0.2685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.42948358 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403947.67361835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36787668 PAW double counting = 61780.10072281 -60158.96865963 entropy T*S EENTRO = -0.00151671 eigenvalues EBANDS = -2518.82197415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43334462 eV energy without entropy = -416.43182790 energy(sigma->0) = -416.43283905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 108) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13263 total energy-change (2. order) :-0.7274146E-01 (-0.1216376E-03) number of electron 674.0000010 magnetization -0.0581335 augmentation part 200.1918306 magnetization -0.0510358 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.141375 electrons x Angstroem Tr[quadrupol] -14415.797054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000585 eV added-field ion interaction -8.791147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74020E-02 rms(broyden)= 0.74017E-02 rms(prec ) = 0.85898E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0493 9.0649 6.3902 3.2136 1.7524 1.7524 1.6519 1.6013 1.3500 1.3500 1.1555 1.1555 1.0797 1.0027 1.0027 0.9347 0.8483 0.7817 0.7817 0.7021 0.6634 0.5227 0.5227 0.5305 0.0953 0.4394 0.3968 0.1630 0.1645 0.1686 0.1840 0.3636 0.3412 0.3376 0.2261 0.2317 0.2432 0.2432 0.2616 0.2723 0.2888 0.2888 0.3028 0.2978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.86056130 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403946.04459189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29138008 PAW double counting = 61780.03702953 -60158.89513003 entropy T*S EENTRO = -0.00150201 eigenvalues EBANDS = -2520.88817422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50608608 eV energy without entropy = -416.50458407 energy(sigma->0) = -416.50558541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 109) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11739 total energy-change (2. order) :-0.3039217E-01 (-0.3791188E-04) number of electron 674.0000010 magnetization -0.0324603 augmentation part 200.1919744 magnetization -0.0244124 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.141824 electrons x Angstroem Tr[quadrupol] -14415.770934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000588 eV added-field ion interaction -8.395939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49293E-02 rms(broyden)= 0.49288E-02 rms(prec ) = 0.52811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0678 9.5270 6.4569 3.4745 2.1689 1.6799 1.6799 1.6142 1.3341 1.3341 1.3918 1.0968 1.0968 1.0020 1.0020 0.9101 0.9101 0.8070 0.7471 0.7471 0.6746 0.6494 0.5230 0.5230 0.4654 0.0950 0.3998 0.3819 0.1623 0.1699 0.1643 0.1849 0.2008 0.3498 0.3372 0.2250 0.2320 0.3181 0.3026 0.2580 0.2580 0.2893 0.2893 0.2744 0.2744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.25576486 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403945.19024742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25639990 PAW double counting = 61780.83365482 -60159.68846423 entropy T*S EENTRO = -0.00153568 eigenvalues EBANDS = -2522.13639166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53647825 eV energy without entropy = -416.53494257 energy(sigma->0) = -416.53596635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 110) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9910 total energy-change (2. order) :-0.1415707E-01 (-0.1578376E-04) number of electron 674.0000010 magnetization -0.0314490 augmentation part 200.1916109 magnetization -0.0274546 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.141151 electrons x Angstroem Tr[quadrupol] -14415.761133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000583 eV added-field ion interaction -7.934937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29053E-02 rms(broyden)= 0.29050E-02 rms(prec ) = 0.34880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0819 9.9218 5.6627 3.4565 1.8734 1.6190 1.6190 1.5495 1.5495 1.1127 1.1127 1.0819 1.0097 1.0097 0.8813 0.7920 0.7470 0.7470 0.6950 0.5804 0.5684 0.5684 0.0986 0.4480 0.4082 0.1622 0.1647 0.1699 0.1992 0.3615 0.2265 0.2343 0.2449 0.3347 0.3253 0.3160 0.3111 0.2683 0.2781 0.2781 0.2870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.71677261 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403945.05030087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24374296 PAW double counting = 61780.90064668 -60159.74583849 entropy T*S EENTRO = -0.00153646 eigenvalues EBANDS = -2522.74846292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55063532 eV energy without entropy = -416.54909886 energy(sigma->0) = -416.55012316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 111) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8344 total energy-change (2. order) :-0.2903797E-02 (-0.5935422E-05) number of electron 674.0000010 magnetization -0.0161384 augmentation part 200.1918619 magnetization -0.0130249 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.141027 electrons x Angstroem Tr[quadrupol] -14415.738216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000582 eV added-field ion interaction -7.927946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25105E-02 rms(broyden)= 0.25102E-02 rms(prec ) = 0.28231E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0805 9.9164 5.7471 3.5781 2.3019 1.5962 1.5962 1.5484 1.5484 1.1171 1.1171 1.0906 1.0051 1.0051 0.9233 0.8255 0.7525 0.7525 0.7066 0.5887 0.5887 0.5690 0.0982 0.4608 0.4077 0.1622 0.1647 0.1699 0.1937 0.3637 0.2260 0.2337 0.2337 0.3374 0.3265 0.3265 0.3143 0.2640 0.2755 0.2755 0.3014 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.72376441 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403944.61945739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24068901 PAW double counting = 61780.99650553 -60159.84131811 entropy T*S EENTRO = -0.00151387 eigenvalues EBANDS = -2523.18654986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55353912 eV energy without entropy = -416.55202525 energy(sigma->0) = -416.55303449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 112) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7185 total energy-change (2. order) :-0.1861769E-02 (-0.1872001E-05) number of electron 674.0000010 magnetization -0.0152266 augmentation part 200.1917722 magnetization -0.0144114 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.140768 electrons x Angstroem Tr[quadrupol] -14415.755132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000580 eV added-field ion interaction -7.493415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20033E-02 rms(broyden)= 0.20030E-02 rms(prec ) = 0.23587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0870 10.2708 5.7776 3.6786 2.4530 1.6523 1.6523 1.5368 1.4741 1.1815 1.1078 1.1078 1.0031 1.0031 1.0089 0.8261 0.8261 0.7696 0.7696 0.6476 0.5949 0.5719 0.0974 0.4780 0.4067 0.4067 0.1620 0.1647 0.1683 0.1791 0.1987 0.3570 0.2326 0.2326 0.3333 0.3262 0.3089 0.3089 0.2561 0.2817 0.2817 0.2731 0.2859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.15829768 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403944.68716552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23919017 PAW double counting = 61781.13723695 -60159.98019552 entropy T*S EENTRO = -0.00149898 eigenvalues EBANDS = -2523.55560682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55540088 eV energy without entropy = -416.55390190 energy(sigma->0) = -416.55490122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 113) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7752 total energy-change (2. order) :-0.1396362E-02 (-0.3270016E-05) number of electron 674.0000010 magnetization -0.0133948 augmentation part 200.1917813 magnetization -0.0125698 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.141036 electrons x Angstroem Tr[quadrupol] -14415.743016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000582 eV added-field ion interaction -7.507667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12393E-02 rms(broyden)= 0.12389E-02 rms(prec ) = 0.13895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0890 10.2685 5.9244 3.6679 2.6491 1.6491 1.6491 1.5385 1.4629 1.4629 1.1137 1.1137 1.0255 1.0255 1.0641 0.8635 0.8133 0.7399 0.7399 0.6957 0.6209 0.0967 0.5423 0.5423 0.4777 0.4049 0.1623 0.1646 0.1679 0.1754 0.1921 0.3817 0.2343 0.2343 0.3464 0.3243 0.3243 0.2500 0.3080 0.2744 0.2744 0.2956 0.2905 0.2737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.14404346 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403944.57921713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23800681 PAW double counting = 61781.31853003 -60160.16260854 entropy T*S EENTRO = -0.00151112 eigenvalues EBANDS = -2523.64838192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55679725 eV energy without entropy = -416.55528613 energy(sigma->0) = -416.55629354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 114) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6503 total energy-change (2. order) :-0.4966113E-03 (-0.9263304E-06) number of electron 674.0000010 magnetization -0.0083028 augmentation part 200.1917407 magnetization -0.0075274 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.141293 electrons x Angstroem Tr[quadrupol] -14415.736548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000584 eV added-field ion interaction -7.521343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88019E-03 rms(broyden)= 0.87966E-03 rms(prec ) = 0.95333E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0977 10.2702 6.5427 3.6418 2.6847 1.8964 1.5700 1.5700 1.5574 1.4517 1.1167 1.1167 1.0269 1.0269 1.0551 0.8840 0.7791 0.7791 0.8141 0.7179 0.6319 0.6265 0.5666 0.0950 0.4788 0.4061 0.3886 0.1733 0.1624 0.1650 0.1670 0.1920 0.3466 0.3139 0.3139 0.3330 0.3259 0.2335 0.2335 0.2578 0.2578 0.2730 0.2730 0.2900 0.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.13036592 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403944.53567234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23770279 PAW double counting = 61781.47765017 -60160.32320288 entropy T*S EENTRO = -0.00151419 eigenvalues EBANDS = -2523.67696449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55729386 eV energy without entropy = -416.55577967 energy(sigma->0) = -416.55678913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 115) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5833 total energy-change (2. order) :-0.1538278E-03 (-0.6681972E-06) number of electron 674.0000010 magnetization -0.0078440 augmentation part 200.1917170 magnetization -0.0079849 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.141529 electrons x Angstroem Tr[quadrupol] -14415.728471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000586 eV added-field ion interaction -7.533923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58218E-03 rms(broyden)= 0.58140E-03 rms(prec ) = 0.67925E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0720 9.8143 5.2949 3.4442 2.5037 1.9352 1.6004 1.2463 1.2463 1.3996 1.0807 1.0807 0.9792 0.9792 0.8633 0.7795 0.7008 0.6542 0.6542 0.6163 0.5687 0.0957 0.4717 0.4119 0.3922 0.3799 0.1636 0.1680 0.1726 0.1713 0.1978 0.3213 0.3213 0.2357 0.3039 0.3004 0.2534 0.2549 0.2721 0.2721 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.11778326 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403944.40844328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23705293 PAW double counting = 61781.61628627 -60160.46268609 entropy T*S EENTRO = -0.00151571 eigenvalues EBANDS = -2523.79026623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55744768 eV energy without entropy = -416.55593197 energy(sigma->0) = -416.55694245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 116) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5426 total energy-change (2. order) :-0.3893527E-04 (-0.4773586E-06) number of electron 674.0000010 magnetization -0.0061785 augmentation part 200.1917395 magnetization -0.0062549 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.141931 electrons x Angstroem Tr[quadrupol] -14415.721596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000589 eV added-field ion interaction -7.555317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40559E-03 rms(broyden)= 0.40448E-03 rms(prec ) = 0.45532E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0810 9.8370 5.2244 3.5461 3.0100 1.9333 1.6733 1.3309 1.3309 1.3377 1.1286 1.0920 1.0920 0.9917 0.8947 0.7496 0.7496 0.6732 0.6345 0.6345 0.6105 0.0948 0.4732 0.4732 0.4118 0.3778 0.1636 0.1679 0.1722 0.1713 0.1974 0.3402 0.3228 0.3228 0.2354 0.2532 0.2532 0.2703 0.2703 0.2753 0.2974 0.3021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.09638641 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403944.30714377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23665872 PAW double counting = 61781.59531561 -60160.44262607 entropy T*S EENTRO = -0.00151961 eigenvalues EBANDS = -2523.86889908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55748662 eV energy without entropy = -416.55596701 energy(sigma->0) = -416.55698008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 117) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5506 total energy-change (2. order) :-0.3234840E-03 (-0.5361877E-06) number of electron 674.0000010 magnetization -0.0041626 augmentation part 200.1917313 magnetization -0.0040410 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.142350 electrons x Angstroem Tr[quadrupol] -14415.716237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000593 eV added-field ion interaction -7.577636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32264E-03 rms(broyden)= 0.32125E-03 rms(prec ) = 0.39017E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0899 9.8261 5.4615 3.6240 3.2498 1.9858 1.7183 1.4016 1.4016 1.2717 1.2717 1.1011 1.1011 0.9917 0.9107 0.7685 0.7685 0.7459 0.6349 0.6349 0.5774 0.5774 0.0963 0.4751 0.4183 0.3853 0.3853 0.1637 0.1679 0.1723 0.1712 0.1955 0.3356 0.3179 0.3179 0.2354 0.3011 0.2521 0.2521 0.2938 0.2726 0.2726 0.2715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.07406421 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403944.28513637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23637556 PAW double counting = 61781.55219518 -60160.39968148 entropy T*S EENTRO = -0.00151702 eigenvalues EBANDS = -2523.86845134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55781010 eV energy without entropy = -416.55629309 energy(sigma->0) = -416.55730443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 118) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4526 total energy-change (2. order) :-0.1617231E-03 (-0.3436911E-06) number of electron 674.0000010 magnetization -0.0024223 augmentation part 200.1917279 magnetization -0.0024394 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.142585 electrons x Angstroem Tr[quadrupol] -14415.753030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000595 eV added-field ion interaction -6.739275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22249E-03 rms(broyden)= 0.22049E-03 rms(prec ) = 0.25916E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0959 9.8669 5.6421 3.8115 3.2697 1.9849 1.9103 1.4353 1.4353 1.2906 1.2906 1.1034 1.1034 0.9905 0.9307 0.8516 0.7765 0.7765 0.6216 0.6216 0.6267 0.6267 0.0867 0.4932 0.4338 0.4116 0.3750 0.3750 0.1632 0.1679 0.1723 0.1712 0.1956 0.3378 0.3198 0.3198 0.2353 0.3021 0.2531 0.2531 0.2567 0.2740 0.2740 0.2850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.91242277 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403944.20119717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23598736 PAW double counting = 61781.54337798 -60160.39091354 entropy T*S EENTRO = -0.00152047 eigenvalues EBANDS = -2524.79046992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55797183 eV energy without entropy = -416.55645136 energy(sigma->0) = -416.55746501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 119) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4239 total energy-change (2. order) :-0.1476322E-03 (-0.2177887E-06) number of electron 674.0000010 magnetization -0.0011438 augmentation part 200.1917397 magnetization -0.0012906 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.142790 electrons x Angstroem Tr[quadrupol] -14415.812365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000596 eV added-field ion interaction -5.470854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18721E-03 rms(broyden)= 0.18483E-03 rms(prec ) = 0.23088E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1091 9.8650 5.8308 4.1781 3.3281 2.2593 1.9816 1.4669 1.3024 1.3024 1.3026 1.1655 1.1655 1.0960 0.9904 0.8665 0.7762 0.7762 0.6527 0.6527 0.6380 0.6126 0.5493 0.0857 0.4595 0.4264 0.4062 0.3843 0.1632 0.1678 0.1723 0.1713 0.1889 0.3351 0.3351 0.3127 0.3127 0.2975 0.2377 0.2435 0.2850 0.2735 0.2735 0.2547 0.2547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.18084156 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403944.12608457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23568549 PAW double counting = 61781.51449473 -60160.36170930 entropy T*S EENTRO = -0.00151966 eigenvalues EBANDS = -2526.13416887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55811946 eV energy without entropy = -416.55659980 energy(sigma->0) = -416.55761290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 120) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4182 total energy-change (2. order) :-0.1130666E-03 (-0.1943017E-06) number of electron 674.0000010 magnetization -0.0008439 augmentation part 200.1917702 magnetization -0.0010469 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.143085 electrons x Angstroem Tr[quadrupol] -14415.871979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000599 eV added-field ion interaction -4.201438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20711E-03 rms(broyden)= 0.20496E-03 rms(prec ) = 0.28352E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0466 8.3742 5.6604 3.6962 2.2745 1.8463 1.7170 1.3513 1.3513 1.1366 1.1366 1.0558 0.9445 0.9445 0.8433 0.8433 0.7584 0.6268 0.5782 0.5782 0.5792 0.1046 0.4251 0.4180 0.3846 0.3846 0.1647 0.1718 0.1743 0.1905 0.3397 0.3397 0.3230 0.2372 0.3008 0.2848 0.2848 0.2573 0.2573 0.2720 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.45025570 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403944.03815952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23540583 PAW double counting = 61781.50329424 -60160.35032227 entropy T*S EENTRO = -0.00151798 eigenvalues EBANDS = -2527.49152969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55823253 eV energy without entropy = -416.55671455 energy(sigma->0) = -416.55772653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 121) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.5010036E-04 (-0.8815532E-07) number of electron 674.0000010 magnetization -0.0005523 augmentation part 200.1917827 magnetization -0.0006991 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.143349 electrons x Angstroem Tr[quadrupol] -14415.890444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000601 eV added-field ion interaction -3.781486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17234E-03 rms(broyden)= 0.16976E-03 rms(prec ) = 0.23878E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0557 8.3769 5.8943 3.9766 2.3055 2.0181 1.6995 1.3580 1.3580 1.1792 1.1792 1.0889 0.9019 0.9019 0.9419 0.9419 0.7683 0.6511 0.6264 0.5886 0.5886 0.1032 0.4685 0.4182 0.1647 0.1730 0.1709 0.1909 0.3955 0.3793 0.3491 0.3491 0.3279 0.2369 0.2568 0.2568 0.2475 0.3137 0.2721 0.2825 0.2825 0.3007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.87020508 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403943.98205336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23522729 PAW double counting = 61781.49644910 -60160.34344048 entropy T*S EENTRO = -0.00151812 eigenvalues EBANDS = -2527.96749330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55828263 eV energy without entropy = -416.55676450 energy(sigma->0) = -416.55777659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 122) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3323 total energy-change (2. order) :-0.6200978E-04 (-0.7237823E-07) number of electron 674.0000010 magnetization -0.0002269 augmentation part 200.1917858 magnetization -0.0003259 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.143524 electrons x Angstroem Tr[quadrupol] -14415.888167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000603 eV added-field ion interaction -3.786104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16055E-03 rms(broyden)= 0.15778E-03 rms(prec ) = 0.22109E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0824 8.4413 6.5269 4.1483 2.7128 2.1393 1.6975 1.4627 1.2874 1.2874 1.1665 1.1665 1.0082 0.9308 0.9308 0.8908 0.7729 0.7729 0.6468 0.5864 0.5864 0.5371 0.0966 0.4193 0.3955 0.3827 0.3827 0.1646 0.1726 0.1710 0.1912 0.2160 0.3461 0.3336 0.3204 0.2431 0.2559 0.2559 0.3007 0.2892 0.2892 0.2721 0.2637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.86558570 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403943.94668095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23510693 PAW double counting = 61781.50302633 -60160.34988108 entropy T*S EENTRO = -0.00151774 eigenvalues EBANDS = -2527.99832498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55834464 eV energy without entropy = -416.55682689 energy(sigma->0) = -416.55783872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 123) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3434 total energy-change (2. order) :-0.4805952E-04 (-0.7581173E-07) number of electron 674.0000010 magnetization -0.0002776 augmentation part 200.1917965 magnetization -0.0003468 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.143817 electrons x Angstroem Tr[quadrupol] -14415.884509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000605 eV added-field ion interaction -3.793822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13096E-03 rms(broyden)= 0.12755E-03 rms(prec ) = 0.17691E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0978 8.4799 6.8480 4.6011 2.8909 2.1268 1.6268 1.6268 1.4296 1.2751 1.1588 1.1588 1.0526 0.9012 0.9012 0.8803 0.8803 0.7606 0.6465 0.6167 0.5793 0.5793 0.0962 0.4845 0.4193 0.3854 0.3854 0.3766 0.1642 0.1713 0.1713 0.1908 0.2043 0.3297 0.3297 0.3146 0.2421 0.3006 0.2869 0.2869 0.2565 0.2565 0.2720 0.2600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.85786550 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403943.87938754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23491737 PAW double counting = 61781.51584472 -60160.36256325 entropy T*S EENTRO = -0.00151819 eigenvalues EBANDS = -2528.05789247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55839270 eV energy without entropy = -416.55687451 energy(sigma->0) = -416.55788663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 124) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2731 total energy-change (2. order) :-0.1574831E-04 (-0.2749692E-07) number of electron 674.0000010 magnetization -0.0005736 augmentation part 200.1918024 magnetization -0.0005949 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.143991 electrons x Angstroem Tr[quadrupol] -14415.882228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000607 eV added-field ion interaction -3.798425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11345E-03 rms(broyden)= 0.10949E-03 rms(prec ) = 0.15528E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1059 8.5743 6.9895 4.7707 2.9651 2.1472 1.7692 1.5489 1.5489 1.3024 1.2211 1.2211 1.0526 0.9766 0.9766 0.8239 0.8239 0.7376 0.7376 0.6423 0.6097 0.6097 0.5274 0.0910 0.4185 0.4109 0.4109 0.3817 0.1658 0.1714 0.1708 0.3422 0.3422 0.1914 0.1983 0.3243 0.3075 0.2968 0.2848 0.2848 0.2423 0.2561 0.2561 0.2720 0.2621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.85326062 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403943.83656632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23480562 PAW double counting = 61781.52202449 -60160.36871774 entropy T*S EENTRO = -0.00151777 eigenvalues EBANDS = -2528.09603850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55840844 eV energy without entropy = -416.55689067 energy(sigma->0) = -416.55790252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 125) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2333 total energy-change (2. order) :-0.6981390E-05 (-0.6604006E-08) number of electron 674.0000010 magnetization -0.0005736 augmentation part 200.1918024 magnetization -0.0005949 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.144159 electrons x Angstroem Tr[quadrupol] -14415.880209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000608 eV added-field ion interaction -3.802857 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.84882719 Ewald energy TEWEN = 354027.18370785 -Hartree energ DENC = -403943.79595691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23470650 PAW double counting = 61781.53477178 -60160.38147581 entropy T*S EENTRO = -0.00151808 eigenvalues EBANDS = -2528.13211127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55841543 eV energy without entropy = -416.55689734 energy(sigma->0) = -416.55790940 -------------------------------------------------------------------------------------------------------- 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 -73.8392 2 -73.8292 3 -73.8350 4 -73.8400 5 -73.8436 6 -73.8453 7 -73.8405 8 -73.8492 9 -73.8456 10 -73.8282 11 -73.8355 12 -73.8286 13 -73.8438 14 -73.8363 15 -73.8387 16 -73.8329 17 -74.3459 18 -74.3669 19 -74.3525 20 -74.3526 21 -74.3448 22 -74.3685 23 -74.3523 24 -74.3792 25 -74.3613 26 -74.3571 27 -74.3557 28 -74.3497 29 -74.3669 30 -74.3565 31 -74.3625 32 -74.3728 33 -74.3933 34 -74.3533 35 -74.3846 36 -74.3525 37 -74.3471 38 -74.3345 39 -74.3501 40 -74.3466 41 -74.3654 42 -74.3664 43 -74.3645 44 -74.3650 45 -74.3443 46 -74.3577 47 -74.3814 48 -74.3481 49 -73.8841 50 -73.8028 51 -73.8765 52 -73.8328 53 -73.8946 54 -73.8101 55 -73.8518 56 -73.8416 57 -73.8379 58 -73.8293 59 -73.8291 60 -73.8548 61 -73.8525 62 -73.8783 63 -73.8239 64 -73.8309 65 -40.1081 66 -40.1624 67 -39.8778 68 -40.1341 69 -77.1259 70 -76.3497 71 -76.2230 72 -76.5344 73 -94.9799 E-fermi : -0.1841 XC(G=0): -5.1254 alpha+bet : -5.3894 Fermi energy: -0.1841178214 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6826 1.00000 2 -21.5641 1.00000 3 -20.8895 1.00000 4 -20.5462 1.00000 5 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1.00000 110 -4.6001 1.00000 111 -4.5894 1.00000 112 -4.5779 1.00000 113 -4.4907 1.00000 114 -4.4793 1.00000 115 -4.4748 1.00000 116 -4.4721 1.00000 117 -4.4690 1.00000 118 -4.4686 1.00000 119 -4.3566 1.00000 120 -4.2202 1.00000 121 -4.1926 1.00000 122 -4.1852 1.00000 123 -4.1822 1.00000 124 -4.1679 1.00000 125 -4.1658 1.00000 126 -4.1603 1.00000 127 -4.1550 1.00000 128 -4.1053 1.00000 129 -4.0870 1.00000 130 -4.0851 1.00000 131 -4.0795 1.00000 132 -4.0429 1.00000 133 -4.0362 1.00000 134 -4.0299 1.00000 135 -4.0251 1.00000 136 -4.0157 1.00000 137 -4.0074 1.00000 138 -4.0059 1.00000 139 -3.8906 1.00000 140 -3.8783 1.00000 141 -3.8764 1.00000 142 -3.8709 1.00000 143 -3.8665 1.00000 144 -3.8614 1.00000 145 -3.8582 1.00000 146 -3.8516 1.00000 147 -3.8357 1.00000 148 -3.7508 1.00000 149 -3.7494 1.00000 150 -3.7120 1.00000 151 -3.6483 1.00000 152 -3.6464 1.00000 153 -3.6414 1.00000 154 -3.6304 1.00000 155 -3.6280 1.00000 156 -3.6147 1.00000 157 -3.5692 1.00000 158 -3.5667 1.00000 159 -3.5601 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1.00000 210 -2.8895 1.00000 211 -2.8836 1.00000 212 -2.8768 1.00000 213 -2.8633 1.00000 214 -2.8542 1.00000 215 -2.8514 1.00000 216 -2.8283 1.00000 217 -2.6414 1.00000 218 -2.5764 1.00000 219 -2.5074 1.00000 220 -2.4948 1.00000 221 -2.4872 1.00000 222 -2.4757 1.00000 223 -2.4738 1.00000 224 -2.4694 1.00000 225 -2.4251 1.00000 226 -2.4140 1.00000 227 -2.4126 1.00000 228 -2.4075 1.00000 229 -2.4028 1.00000 230 -2.3993 1.00000 231 -2.3609 1.00000 232 -2.3549 1.00000 233 -2.3515 1.00000 234 -2.3020 1.00000 235 -2.2880 1.00000 236 -2.2642 1.00000 237 -2.2226 1.00000 238 -2.2160 1.00000 239 -2.2140 1.00000 240 -2.2049 1.00000 241 -2.1982 1.00000 242 -2.1946 1.00000 243 -2.1230 1.00000 244 -2.1171 1.00000 245 -2.1124 1.00000 246 -2.1073 1.00000 247 -2.0660 1.00000 248 -2.0117 1.00000 249 -1.8539 1.00000 250 -1.8367 1.00000 251 -1.8209 1.00000 252 -1.8144 1.00000 253 -1.8124 1.00000 254 -1.8078 1.00000 255 -1.7768 1.00000 256 -1.7629 1.00000 257 -1.7453 1.00000 258 -1.7359 1.00000 259 -1.7344 1.00000 260 -1.7278 1.00000 261 -1.7269 1.00000 262 -1.7233 1.00000 263 -1.7051 1.00000 264 -1.7027 1.00000 265 -1.6977 1.00000 266 -1.6951 1.00000 267 -1.6887 1.00000 268 -1.6806 1.00000 269 -1.5428 1.00000 270 -1.5288 1.00000 271 -1.5191 1.00000 272 -1.5135 1.00000 273 -1.5111 1.00000 274 -1.5105 1.00000 275 -1.4810 1.00000 276 -1.4565 1.00000 277 -1.4541 1.00000 278 -1.4511 1.00000 279 -1.4359 1.00000 280 -1.4174 1.00000 281 -1.4090 1.00000 282 -1.4008 1.00000 283 -1.3974 1.00000 284 -1.3950 1.00000 285 -1.3765 1.00000 286 -1.3667 1.00000 287 -1.3266 1.00000 288 -1.2723 1.00000 289 -1.2585 1.00000 290 -1.2465 1.00000 291 -1.2451 1.00000 292 -1.2309 1.00000 293 -1.2283 1.00000 294 -1.2209 1.00000 295 -1.1337 1.00000 296 -1.1311 1.00000 297 -1.1272 1.00000 298 -0.9505 1.00000 299 -0.9435 1.00000 300 -0.9170 1.00000 301 -0.7279 1.00000 302 -0.7259 1.00000 303 -0.7217 1.00000 304 -0.7188 1.00000 305 -0.7164 1.00000 306 -0.7153 1.00000 307 -0.6570 1.00000 308 -0.6527 1.00000 309 -0.5737 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W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.75607 E6 (eV) : -19.9632 E8 (eV) : -17.7929 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389556.66901389005.25622************ -346.18898 -168.83485 -24.92682 Hartree399807.46329399352.40311************ -242.98250 -153.65310 18.29721 E(xc) -2991.59929 -2991.74913 -3010.57440 -0.39606 -0.20129 -0.14523 Local ************************807573.47357 570.83267 315.25322 3.36029 n-local 309.30809 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-.169E-03 -.327E-04 0.627E-03 ----------------------------------------------------------------------------------------------- -.854E+02 -.571E+02 -.110E+02 -.682E-12 -.114E-12 0.150E-10 0.854E+02 0.571E+02 0.113E+02 -.401E-03 -.207E-04 -.234E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00002 6.36563 0.02429 0.009223 0.003767 -0.025822 9.61768 8.76543 0.01936 0.007753 -0.005257 -0.008270 8.23228 6.36676 0.02617 -0.001087 -0.004957 -0.034115 6.84328 8.76565 0.02937 -0.004636 0.002418 -0.018285 12.38590 3.96541 0.02708 0.004745 -0.002388 -0.028493 11.00320 1.56246 0.03690 -0.004706 -0.003025 -0.020708 9.61648 3.96495 0.02872 0.006262 -0.004807 -0.029608 2.68868 1.56551 0.02652 -0.005977 0.000851 -0.006142 15.15881 8.76624 0.03361 -0.000525 -0.003729 -0.019027 13.77051 6.36693 0.02069 0.006741 0.001767 -0.019656 12.38618 8.76586 0.02458 0.005419 -0.003891 -0.012073 5.45937 6.36600 0.02149 -0.011709 0.001738 -0.038120 8.22965 1.56321 0.03139 0.001222 -0.012031 -0.021073 6.84677 3.96279 0.02676 -0.006101 -0.001152 -0.046474 5.45818 1.56252 0.02764 0.011267 0.001271 -0.011315 4.07203 3.96296 0.02141 -0.000880 0.003755 -0.037578 12.38625 7.16208 2.31892 0.013987 -0.002048 0.008193 11.00224 4.75874 2.32094 0.024960 0.000043 -0.023061 9.61949 7.16244 2.31881 0.001205 0.013786 -0.028002 13.77128 4.76023 2.31099 0.008580 0.004792 -0.014418 11.00404 9.56087 2.32399 -0.002557 -0.005655 0.001982 4.07711 2.35997 2.32243 -0.011844 0.008295 -0.021577 8.23419 9.56472 2.31423 -0.007157 0.018073 -0.007738 12.38993 2.35902 2.32579 0.019957 0.000092 -0.007777 8.23322 4.75699 2.31681 -0.011803 0.019893 -0.066748 6.84382 7.16109 2.31492 -0.007355 0.013785 -0.039966 5.45762 4.75808 2.30436 -0.013852 0.006104 -0.025571 15.15826 7.16099 2.31644 -0.003972 -0.001606 -0.015951 9.61698 2.35742 2.32626 0.015837 -0.015398 -0.035103 13.77229 9.56236 2.32794 0.001605 -0.020293 -0.003654 6.84739 2.35797 2.32452 -0.025357 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0.031515 -0.057356 4.04580 3.94047 6.83047 0.051540 0.036410 0.032340 8.23166 1.54200 6.87859 0.000346 0.040573 0.012845 5.45783 6.36236 6.81508 -0.001649 -0.011577 0.022276 15.15482 8.75325 6.89594 -0.003531 0.005884 -0.023351 13.75202 6.36212 6.84062 0.027307 -0.007712 0.015442 12.38313 8.75408 6.89089 0.014768 0.009868 -0.009265 2.67954 1.54559 6.88876 0.009191 0.010334 -0.009302 12.38286 3.95098 6.88732 0.002236 0.001265 -0.045483 11.00098 1.54683 6.89825 -0.001924 0.013321 -0.031283 9.63960 3.94688 6.83599 -0.051523 0.010003 0.028980 9.62079 8.76483 6.88669 -0.016896 -0.012492 -0.022873 8.25537 6.39491 6.80124 -0.024426 -0.016433 -0.099111 6.84647 8.76377 6.89103 0.010811 -0.019766 -0.043313 11.00433 6.35600 6.89068 -0.000925 0.011829 -0.051084 8.26737 4.05079 9.62739 0.083720 0.066021 -1.535198 8.30345 5.46910 8.73934 0.056955 -0.032450 -0.005125 5.54254 4.81265 9.54272 0.125771 0.081829 0.098618 4.73822 6.15497 9.50511 -0.005135 0.004548 0.114457 7.72343 4.83783 9.25986 -0.133469 0.078459 0.189615 4.70741 5.21726 9.23975 -0.183711 -0.003874 0.055963 8.40413 3.26848 10.90770 0.621159 0.105235 0.877911 6.41146 4.38453 11.66702 -1.247607 0.456036 0.592812 7.81525 4.53342 11.42740 0.556091 -0.934417 0.658077 ----------------------------------------------------------------------------------- total drift: -0.000731 0.000022 0.000109 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.3144855772 eV energy without entropy= -454.3129674955 energy(sigma->0) = -454.31397955 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.214 7.203 7.791 3 0.375 0.214 7.203 7.792 4 0.375 0.214 7.202 7.792 5 0.376 0.214 7.202 7.792 6 0.377 0.214 7.202 7.793 7 0.376 0.214 7.202 7.792 8 0.376 0.214 7.202 7.792 9 0.376 0.214 7.202 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.203 7.792 13 0.376 0.214 7.202 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.214 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.838 19 0.366 0.274 7.198 7.837 20 0.366 0.274 7.199 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.838 23 0.366 0.274 7.198 7.837 24 0.366 0.275 7.196 7.837 25 0.366 0.275 7.198 7.840 26 0.366 0.274 7.198 7.838 27 0.366 0.275 7.199 7.840 28 0.365 0.274 7.198 7.837 29 0.366 0.275 7.197 7.838 30 0.366 0.273 7.197 7.836 31 0.366 0.275 7.198 7.839 32 0.366 0.274 7.196 7.836 33 0.367 0.277 7.193 7.837 34 0.366 0.274 7.200 7.841 35 0.367 0.276 7.194 7.837 36 0.365 0.273 7.199 7.837 37 0.365 0.273 7.198 7.836 38 0.364 0.271 7.199 7.835 39 0.365 0.273 7.198 7.837 40 0.365 0.273 7.198 7.836 41 0.367 0.275 7.199 7.841 42 0.367 0.276 7.198 7.842 43 0.368 0.276 7.199 7.843 44 0.367 0.276 7.199 7.841 45 0.367 0.274 7.202 7.843 46 0.366 0.275 7.198 7.838 47 0.366 0.275 7.193 7.835 48 0.365 0.274 7.199 7.838 49 0.368 0.215 7.217 7.801 50 0.374 0.212 7.207 7.793 51 0.367 0.213 7.209 7.789 52 0.375 0.214 7.205 7.793 53 0.368 0.217 7.212 7.796 54 0.374 0.213 7.206 7.793 55 0.377 0.216 7.208 7.800 56 0.376 0.215 7.202 7.793 57 0.376 0.215 7.202 7.793 58 0.375 0.214 7.204 7.794 59 0.375 0.214 7.203 7.792 60 0.377 0.218 7.213 7.808 61 0.377 0.217 7.201 7.794 62 0.385 0.227 7.224 7.836 63 0.375 0.214 7.204 7.794 64 0.375 0.215 7.204 7.794 65 1.131 0.809 0.384 2.324 66 1.146 0.665 0.336 2.147 67 1.168 0.640 0.353 2.160 68 1.177 0.629 0.351 2.157 69 0.150 0.637 0.000 0.787 70 0.147 0.639 0.000 0.787 71 0.154 0.627 0.000 0.781 72 0.154 0.627 0.000 0.782 73 0.524 0.694 0.107 1.326 -------------------------------------------------- tot 29.46 21.62 462.42 513.50 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): 12239.289 User time (sec): 10107.014 System time (sec): 2132.275 Elapsed time (sec): 12249.342 Maximum memory used (kb): 219776. Average memory used (kb): N/A Minor page faults: 351085 Major page faults: 0 Voluntary context switches: 4891