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 2024.09.29 14:58:21 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 18 2.80 17 2.80 2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.000- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 10 2.77 1 2.77 18 2.79 20 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80 32 2.80 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.000- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.78 25 2.79 27 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 28 2.77 30 2.77 18 2.77 20 2.77 11 2.80 1 2.80 10 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 29 2.77 25 2.77 44 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.079- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.77 25 2.78 18 2.78 1 2.79 2 2.80 3 2.80 20 0.995 0.496 0.080- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 22 2.77 27 2.77 17 2.77 35 2.78 16 2.79 5 2.80 10 2.80 21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 37 2.77 31 2.77 22 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.247 0.080- 27 2.76 31 2.76 35 2.77 39 2.77 33 2.77 20 2.77 24 2.77 23 2.77 21 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.77 39 2.78 46 2.78 26 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 18 2.77 22 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 42 2.77 27 2.77 18 2.77 29 2.77 26 2.77 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 19 2.77 25 2.77 23 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77 33 2.79 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 47 2.77 17 2.77 40 2.77 26 2.77 27 2.77 30 2.77 32 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 31 2.77 18 2.77 25 2.77 48 2.78 24 2.78 6 2.79 13 2.80 7 2.80 30 0.745 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 17 2.77 48 2.77 31 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 22 2.76 27 2.77 33 2.77 25 2.77 30 2.77 21 2.77 29 2.77 37 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.75 48 2.77 26 2.77 46 2.77 29 2.77 28 2.77 30 2.77 23 2.77 24 2.78 6 2.80 9 2.80 4 2.80 33 0.329 0.329 0.158- 49 2.76 22 2.77 42 2.77 37 2.77 43 2.77 31 2.77 34 2.77 39 2.77 35 2.77 27 2.79 51 2.80 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78 47 2.78 43 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 22 2.77 39 2.77 34 2.77 24 2.77 44 2.77 46 2.77 36 2.77 33 2.77 51 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.579 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 44 2.77 35 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 38 2.77 39 2.77 42 2.77 21 2.77 48 2.77 31 2.78 52 2.80 56 2.80 50 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 41 2.77 40 2.77 45 2.77 39 2.77 19 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 21 2.77 46 2.77 38 2.77 33 2.77 23 2.78 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 48 2.77 17 2.77 37 2.77 28 2.77 47 2.77 38 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 62 2.76 19 2.76 36 2.76 25 2.76 38 2.77 43 2.77 42 2.78 44 2.78 60 2.79 45 2.79 64 2.82 42 0.579 0.329 0.157- 29 2.75 31 2.76 48 2.77 33 2.77 37 2.77 25 2.77 44 2.77 41 2.78 43 2.78 49 2.79 60 2.79 52 2.82 43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 42 2.78 47 2.78 34 2.78 45 2.78 53 2.78 62 2.79 49 2.80 44 0.829 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.77 35 2.77 60 2.77 36 2.77 18 2.77 42 2.77 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 19 2.76 39 2.76 26 2.76 47 2.77 38 2.77 43 2.78 41 2.79 63 2.82 61 2.82 46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 24 2.77 35 2.77 39 2.77 47 2.77 48 2.77 23 2.78 63 2.80 57 2.80 59 2.80 47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.77 28 2.77 45 2.77 46 2.77 40 2.77 26 2.77 43 2.78 34 2.78 63 2.81 54 2.82 48 0.828 0.079 0.158- 44 2.77 42 2.77 47 2.77 32 2.77 40 2.77 30 2.77 46 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.412 0.235- 66 2.72 33 2.76 52 2.78 50 2.78 42 2.79 53 2.79 51 2.79 60 2.80 43 2.80 62 2.82 50 0.412 0.161 0.237- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80 33 2.81 51 0.160 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80 34 2.81 52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.664 0.235- 47 2.75 54 2.76 63 2.76 34 2.78 68 2.78 43 2.78 49 2.79 55 2.79 51 2.79 62 2.79 54 0.911 0.912 0.237- 53 2.76 52 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.162 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 51 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.76 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.80 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.80 44 2.81 60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.78 41 2.79 42 2.79 49 2.80 62 2.81 61 0.411 0.913 0.237- 62 2.74 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.234- 66 2.21 61 2.74 64 2.75 45 2.75 63 2.76 41 2.76 43 2.79 53 2.79 60 2.81 49 2.82 63 0.162 0.913 0.237- 62 2.76 57 2.76 53 2.76 59 2.77 61 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.77 38 2.80 36 2.81 41 2.82 65 0.538 0.410 0.319- 69 1.00 66 1.55 66 0.453 0.561 0.302- 69 1.03 65 1.55 62 2.21 49 2.72 67 0.251 0.505 0.327- 70 0.99 68 1.55 68 0.104 0.635 0.326- 70 0.98 67 1.55 53 2.78 69 0.438 0.482 0.314- 65 1.00 66 1.03 70 0.152 0.534 0.322- 68 0.98 67 0.99 71 0.596 0.381 0.384- 72 0.338 0.511 0.398- 73 0.479 0.405 0.411- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660967480 0.663073260 0.000595480 0.411138820 0.913028070 0.000467730 0.411066220 0.663115020 0.000447410 0.160863990 0.913143000 0.000663500 0.911066940 0.412874640 0.000630210 0.911313370 0.162709360 0.000943630 0.661225910 0.412843410 0.000590580 0.161165690 0.163158630 0.000786430 0.910957720 0.913027010 0.000827590 0.910691320 0.663156970 0.000488230 0.661007790 0.912867530 0.000713770 0.160865270 0.663093510 0.000370930 0.661198960 0.162625290 0.000818600 0.411220230 0.412769010 0.000499250 0.411145700 0.162819730 0.000943340 0.161089750 0.412827910 0.000591370 0.744592320 0.745922110 0.079750320 0.745009080 0.495715210 0.079537140 0.494648140 0.746312050 0.079485680 0.994727950 0.495942470 0.079501380 0.494762000 0.995916140 0.079912430 0.245112620 0.246501130 0.080130780 0.244649320 0.996690260 0.079536460 0.995328900 0.246033380 0.079942130 0.494807400 0.495869410 0.079271550 0.244496650 0.746087790 0.079291360 0.244758100 0.495851760 0.079328980 0.994567730 0.745816300 0.079519000 0.744937670 0.245647030 0.079733870 0.744513000 0.995918760 0.079966610 0.494648320 0.246040220 0.079871990 0.994821460 0.995804020 0.080058030 0.328740370 0.329341440 0.157891850 0.077945610 0.578838260 0.156747500 0.078638480 0.328996150 0.157794220 0.828172500 0.578501870 0.157232050 0.578064110 0.079095480 0.157842820 0.578019340 0.829272120 0.157561840 0.327998810 0.079533230 0.157742010 0.827897560 0.829602720 0.157415070 0.578874150 0.578943350 0.156772830 0.578867090 0.328632040 0.157034380 0.328558520 0.579211800 0.156376660 0.829488600 0.327883720 0.157233250 0.327071960 0.831085370 0.156654010 0.078144680 0.079398610 0.157760870 0.077943910 0.829512890 0.157275540 0.828312800 0.079023070 0.157795360 0.411614160 0.412010370 0.235422860 0.411690440 0.161234790 0.237092430 0.159663010 0.412755680 0.236296940 0.662016230 0.161744070 0.236799580 0.160842100 0.664000980 0.234581740 0.911133180 0.912454370 0.236991770 0.909708860 0.663226720 0.235611700 0.661264810 0.912473740 0.236962060 0.161400890 0.161801290 0.237056220 0.911143460 0.412130080 0.236650820 0.911670940 0.161885400 0.237041000 0.663962560 0.411868580 0.235294810 0.411364650 0.912881420 0.236692450 0.411908180 0.666012560 0.234119540 0.161531080 0.912842840 0.236685710 0.661580030 0.662557400 0.236567470 0.537620360 0.409591030 0.319411640 0.452817620 0.561267900 0.301794640 0.250787520 0.504828760 0.327016130 0.104098040 0.635402010 0.325859580 0.438096340 0.482372750 0.314407840 0.151632210 0.533701370 0.321916680 0.595913640 0.381097270 0.384320670 0.338088500 0.511217140 0.397579080 0.478510960 0.404888420 0.411262020 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66096748 0.66307326 0.00059548 0.41113882 0.91302807 0.00046773 0.41106622 0.66311502 0.00044741 0.16086399 0.91314300 0.00066350 0.91106694 0.41287464 0.00063021 0.91131337 0.16270936 0.00094363 0.66122591 0.41284341 0.00059058 0.16116569 0.16315863 0.00078643 0.91095772 0.91302701 0.00082759 0.91069132 0.66315697 0.00048823 0.66100779 0.91286753 0.00071377 0.16086527 0.66309351 0.00037093 0.66119896 0.16262529 0.00081860 0.41122023 0.41276901 0.00049925 0.41114570 0.16281973 0.00094334 0.16108975 0.41282791 0.00059137 0.74459232 0.74592211 0.07975032 0.74500908 0.49571521 0.07953714 0.49464814 0.74631205 0.07948568 0.99472795 0.49594247 0.07950138 0.49476200 0.99591614 0.07991243 0.24511262 0.24650113 0.08013078 0.24464932 0.99669026 0.07953646 0.99532890 0.24603338 0.07994213 0.49480740 0.49586941 0.07927155 0.24449665 0.74608779 0.07929136 0.24475810 0.49585176 0.07932898 0.99456773 0.74581630 0.07951900 0.74493767 0.24564703 0.07973387 0.74451300 0.99591876 0.07996661 0.49464832 0.24604022 0.07987199 0.99482146 0.99580402 0.08005803 0.32874037 0.32934144 0.15789185 0.07794561 0.57883826 0.15674750 0.07863848 0.32899615 0.15779422 0.82817250 0.57850187 0.15723205 0.57806411 0.07909548 0.15784282 0.57801934 0.82927212 0.15756184 0.32799881 0.07953323 0.15774201 0.82789756 0.82960272 0.15741507 0.57887415 0.57894335 0.15677283 0.57886709 0.32863204 0.15703438 0.32855852 0.57921180 0.15637666 0.82948860 0.32788372 0.15723325 0.32707196 0.83108537 0.15665401 0.07814468 0.07939861 0.15776087 0.07794391 0.82951289 0.15727554 0.82831280 0.07902307 0.15779536 0.41161416 0.41201037 0.23542286 0.41169044 0.16123479 0.23709243 0.15966301 0.41275568 0.23629694 0.66201623 0.16174407 0.23679958 0.16084210 0.66400098 0.23458174 0.91113318 0.91245437 0.23699177 0.90970886 0.66322672 0.23561170 0.66126481 0.91247374 0.23696206 0.16140089 0.16180129 0.23705622 0.91114346 0.41213008 0.23665082 0.91167094 0.16188540 0.23704100 0.66396256 0.41186858 0.23529481 0.41136465 0.91288142 0.23669245 0.41190818 0.66601256 0.23411954 0.16153108 0.91284284 0.23668571 0.66158003 0.66255740 0.23656747 0.53762036 0.40959103 0.31941164 0.45281762 0.56126790 0.30179464 0.25078752 0.50482876 0.32701613 0.10409804 0.63540201 0.32585958 0.43809634 0.48237275 0.31440784 0.15163221 0.53370137 0.32191668 0.59591364 0.38109727 0.38432067 0.33808850 0.51121714 0.39757908 0.47851096 0.40488842 0.41126202 position of ions in cartesian coordinates (Angst): 11.00379282 6.36652211 0.01730013 9.61957948 8.76647234 0.01358868 8.23339424 6.36692307 0.01299834 6.84544478 8.76757584 0.01927628 12.38965695 3.96423093 0.01830912 11.00561055 1.56225986 0.02741473 9.61952152 3.96393107 0.01715777 2.69128935 1.56657354 0.02284769 15.16101536 8.76646216 0.02404349 13.77291990 6.36732585 0.01418426 12.38896161 8.76493091 0.02073674 5.45932230 6.36671654 0.01077641 8.23215126 1.56145266 0.02378230 6.84732132 3.96321672 0.01450442 5.46091385 1.56331958 0.02740630 4.07447641 3.96378225 0.01718072 12.39020140 7.16199837 2.31693913 11.00781270 4.75962768 2.31074573 9.62125708 7.16574239 2.30925069 13.77768044 4.76180973 2.30970682 11.00618706 9.56232517 2.32164881 4.08400543 2.36678960 2.32799241 8.23750429 9.56975791 2.31072598 12.39898474 2.36229848 2.32251167 8.23470670 4.76110824 2.30302970 6.84660956 7.16358915 2.30360523 5.46233748 4.76093877 2.30469818 15.16106701 7.16098243 2.31021872 9.62078070 2.35858892 2.31646121 13.77516574 9.56235033 2.32322287 6.84802754 2.36236415 2.32047393 16.54967435 9.56124864 2.32587884 5.47039892 3.16218386 4.58713902 4.07293568 5.55773668 4.55389289 2.69563038 3.15886854 4.58430263 12.38876081 5.55450682 4.56797024 6.84740029 0.75943814 4.58571458 11.00547012 7.96228653 4.57755143 4.07737817 0.76364121 4.58278581 13.77767741 7.96546080 4.57328741 9.62726246 5.55874571 4.55462879 8.23959612 3.15537253 4.56222745 6.85352644 5.56132324 4.54311910 11.01406326 3.14818751 4.56800510 8.23329347 7.97969651 4.55117678 1.30652436 0.76234865 4.58333374 5.46251894 7.96459829 4.56923373 9.62148089 0.75874289 4.58433575 6.84748330 3.95593261 6.83960184 5.45816729 1.54810172 6.88810687 4.05825789 3.96308873 6.86499597 8.23632725 1.55299159 6.87959887 5.46409593 6.37542965 6.81516527 15.15978626 8.76096394 6.88518246 13.76241412 6.36799556 6.84508810 12.38962821 8.76114992 6.88431931 2.68637265 1.55354099 6.88705489 12.38637789 3.95708201 6.87527704 11.00500731 1.55434858 6.88661271 9.64445856 3.95457120 6.83588168 9.62127029 8.76506427 6.87648649 8.25879134 6.39474390 6.80173725 6.85117682 8.76469385 6.87629068 11.00772446 6.36156906 6.87285552 8.23108985 3.93270322 9.27967845 8.13170346 5.38903423 8.76786211 5.57894860 4.84713177 9.50060722 4.67644331 6.10083559 9.46700665 7.53113885 4.63151957 9.13430599 4.63967752 5.12435318 9.35245590 8.71942785 3.65911935 11.16544231 6.58225942 4.90847003 11.55063109 7.54968121 3.88755094 11.94815350 -------------------------------------------------------------------------------------------------------- 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 4614 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4223553E+04 (-0.2538257E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14410.486501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004062 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634375 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -403212.18738982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61507328 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00104680 eigenvalues EBANDS = 2468.40876889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.55338125 eV energy without entropy = 4223.55233445 energy(sigma->0) = 4223.55303232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4328190E+04 (-0.3924212E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14410.486501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004062 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634375 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -403212.18738982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61507328 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00237032 eigenvalues EBANDS = -1859.78256776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.63663188 eV energy without entropy = -104.63900220 energy(sigma->0) = -104.63742198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3224946E+03 (-0.3013002E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14410.486501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004062 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634375 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -403212.18738982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61507328 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01069749 eigenvalues EBANDS = -2182.28548543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.13122237 eV energy without entropy = -427.14191987 energy(sigma->0) = -427.13478820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10664 total energy-change (2. order) :-0.8462872E+01 (-0.8363696E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14410.486501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004062 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634375 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -403212.18738982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61507328 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01203197 eigenvalues EBANDS = -2190.74969239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.59409485 eV energy without entropy = -435.60612682 energy(sigma->0) = -435.59810551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11216 total energy-change (2. order) :-0.3046602E+00 (-0.3038449E+00) number of electron 674.0000009 magnetization 69.8750554 augmentation part 188.3270222 magnetization 53.5931261 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14410.486501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99840E+01 rms(broyden)= 0.99836E+01 rms(prec ) = 0.10060E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634375 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -403212.18738982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61507328 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01205977 eigenvalues EBANDS = -2191.05438042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.89875509 eV energy without entropy = -435.91081485 energy(sigma->0) = -435.90277501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.4657603E+02 (-0.1111862E+02) number of electron 674.0000009 magnetization 67.1943454 augmentation part 199.3487413 magnetization 50.4546234 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.820718 electrons x Angstroem Tr[quadrupol] -14397.389617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019705 eV added-field ion interaction 9.358547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73444E+01 rms(broyden)= 0.73437E+01 rms(prec ) = 0.78835E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8975 0.8975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.99112258 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402374.65532134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94238884 PAW double counting = 52099.16418022 -50391.12903246 entropy T*S EENTRO = 0.01126235 eigenvalues EBANDS = -2905.85493548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.32272064 eV energy without entropy = -389.33398299 energy(sigma->0) = -389.32647475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11327 total energy-change (2. order) :-0.4209653E+03 (-0.4504571E+02) number of electron 674.0000008 magnetization 65.6784215 augmentation part 181.1474538 magnetization 46.9710538 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.543900 electrons x Angstroem Tr[quadrupol] -14403.941378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.252770 eV added-field ion interaction -347.961696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14978E+02 rms(broyden)= 0.14977E+02 rms(prec ) = 0.20301E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6003 1.0542 0.1464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1004.43781541 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -403184.91113839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.28878732 PAW double counting = 55984.61997452 -54308.87981776 entropy T*S EENTRO = -0.00072898 eigenvalues EBANDS = -2118.05055114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -810.28804437 eV energy without entropy = -810.28731539 energy(sigma->0) = -810.28780138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10025 total energy-change (2. order) : 0.3119614E+03 (-0.1175278E+02) number of electron 674.0000009 magnetization 62.8098692 augmentation part 195.8232499 magnetization 50.6980378 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.427439 electrons x Angstroem Tr[quadrupol] -14411.993211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.172383 eV added-field ion interaction 107.347695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91622E+01 rms(broyden)= 0.91619E+01 rms(prec ) = 0.10308E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6251 1.3935 0.3236 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1460.82759338 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402904.57042867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.14764985 PAW double counting = 57926.10814267 -56274.82675816 entropy T*S EENTRO = -0.01176914 eigenvalues EBANDS = -2518.20870044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.32665587 eV energy without entropy = -498.31488673 energy(sigma->0) = -498.32273282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) : 0.8029509E+02 (-0.6675735E+01) number of electron 674.0000009 magnetization 60.2691505 augmentation part 200.6345386 magnetization 49.3140365 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.228570 electrons x Angstroem Tr[quadrupol] -14388.904593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001528 eV added-field ion interaction -8.062086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57259E+01 rms(broyden)= 0.57258E+01 rms(prec ) = 0.76020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7108 1.6929 0.6549 0.3755 0.1199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.58866699 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402269.03451882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.72401733 PAW double counting = 60773.56818112 -59152.79828309 entropy T*S EENTRO = -0.02206087 eigenvalues EBANDS = -2932.26518087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.03156356 eV energy without entropy = -418.00950269 energy(sigma->0) = -418.02420993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10332 total energy-change (2. order) : 0.1675618E+02 (-0.4253473E+01) number of electron 674.0000009 magnetization 58.5059725 augmentation part 199.2784268 magnetization 43.6280615 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.829657 electrons x Angstroem Tr[quadrupol] -14419.838598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.234242 eV added-field ion interaction -99.807015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47326E+01 rms(broyden)= 0.47322E+01 rms(prec ) = 0.69019E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6843 1.8214 0.5710 0.5710 0.3342 0.1241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1253.61102390 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -403031.47323746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.68732554 PAW double counting = 61293.53790299 -59665.42835988 entropy T*S EENTRO = 0.00553016 eigenvalues EBANDS = -2070.42318802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.27538811 eV energy without entropy = -401.28091827 energy(sigma->0) = -401.27723149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10322 total energy-change (2. order) : 0.1711087E+02 (-0.2453351E+01) number of electron 674.0000009 magnetization 56.9508086 augmentation part 199.3852937 magnetization 39.8924237 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -1.242926 electrons x Angstroem Tr[quadrupol] -14433.169955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.045195 eV added-field ion interaction -58.673821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42488E+01 rms(broyden)= 0.42485E+01 rms(prec ) = 0.52367E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6652 2.0920 0.6745 0.4373 0.4373 0.1252 0.2251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.93326528 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -403270.09715504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.00114427 PAW double counting = 61816.38183031 -60189.90233759 entropy T*S EENTRO = -0.02619575 eigenvalues EBANDS = -1857.66268207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.16451593 eV energy without entropy = -384.13832019 energy(sigma->0) = -384.15578402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10001 total energy-change (2. order) : 0.1095066E+02 (-0.7980654E+00) number of electron 674.0000010 magnetization 55.8021763 augmentation part 200.5468082 magnetization 39.2450222 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.414803 electrons x Angstroem Tr[quadrupol] -14425.289367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005034 eV added-field ion interaction -19.581294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28497E+01 rms(broyden)= 0.28491E+01 rms(prec ) = 0.36209E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6373 2.0887 0.5456 0.5456 0.4442 0.4442 0.1246 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.06595340 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -403063.11640707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20701374 PAW double counting = 62451.27512264 -60833.11796592 entropy T*S EENTRO = 0.00399592 eigenvalues EBANDS = -2082.73918328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.21385593 eV energy without entropy = -373.21785184 energy(sigma->0) = -373.21518790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) :-0.4476078E+00 (-0.3619335E+00) number of electron 674.0000010 magnetization 55.1064487 augmentation part 200.8968979 magnetization 39.3195866 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.028866 electrons x Angstroem Tr[quadrupol] -14418.852758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 1.362641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22060E+01 rms(broyden)= 0.22059E+01 rms(prec ) = 0.27701E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6023 2.0879 0.5070 0.5070 0.4890 0.4890 0.1248 0.3821 0.2316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.01489827 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402912.72073442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.87498108 PAW double counting = 62390.32302355 -60772.67906986 entropy T*S EENTRO = -0.00312380 eigenvalues EBANDS = -2251.67905320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.66146372 eV energy without entropy = -373.65833992 energy(sigma->0) = -373.66042246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10135 total energy-change (2. order) : 0.9950657E+00 (-0.1348512E+00) number of electron 674.0000010 magnetization 53.5973247 augmentation part 200.9691925 magnetization 37.8914797 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.136033 electrons x Angstroem Tr[quadrupol] -14415.386348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000541 eV added-field ion interaction 6.421602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14626E+01 rms(broyden)= 0.14625E+01 rms(prec ) = 0.17030E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6249 2.0896 0.7446 0.7446 0.5049 0.5049 0.4615 0.1247 0.2505 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.07334237 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402842.24177691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.66679077 PAW double counting = 62367.02309262 -60749.35317689 entropy T*S EENTRO = -0.01498595 eigenvalues EBANDS = -2325.02729871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.66639805 eV energy without entropy = -372.65141210 energy(sigma->0) = -372.66140273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10432 total energy-change (2. order) :-0.4077041E+01 (-0.1371822E+00) number of electron 674.0000009 magnetization 51.7011776 augmentation part 201.1245166 magnetization 36.1297810 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.343190 electrons x Angstroem Tr[quadrupol] -14409.454617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003446 eV added-field ion interaction 12.104903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11861E+01 rms(broyden)= 0.11860E+01 rms(prec ) = 0.12457E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6364 2.0690 0.9690 0.9690 0.5388 0.5388 0.1247 0.3577 0.3332 0.2537 0.2101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.75373892 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402724.84792919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.08007159 PAW double counting = 62359.41445050 -60741.79341003 entropy T*S EENTRO = -0.00741681 eigenvalues EBANDS = -2448.55055906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.74343944 eV energy without entropy = -376.73602263 energy(sigma->0) = -376.74096717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10424 total energy-change (2. order) :-0.5036197E+01 (-0.1181706E+00) number of electron 674.0000009 magnetization 48.6403572 augmentation part 201.1374098 magnetization 33.2628722 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.540711 electrons x Angstroem Tr[quadrupol] -14406.387837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008553 eV added-field ion interaction 30.364750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11992E+01 rms(broyden)= 0.11991E+01 rms(prec ) = 0.13934E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6648 1.9450 1.2094 1.2094 0.6201 0.6201 0.4062 0.4062 0.1247 0.3198 0.2593 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.00847791 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402661.68442238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.98518712 PAW double counting = 62328.59099177 -60709.95336957 entropy T*S EENTRO = -0.00794535 eigenvalues EBANDS = -2532.92617021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.77963605 eV energy without entropy = -381.77169070 energy(sigma->0) = -381.77698760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11434 total energy-change (2. order) :-0.6404961E+01 (-0.2404085E+00) number of electron 674.0000009 magnetization 46.3729496 augmentation part 200.7218164 magnetization 31.9027132 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.698578 electrons x Angstroem Tr[quadrupol] -14406.097017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014277 eV added-field ion interaction 47.567244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10288E+01 rms(broyden)= 0.10288E+01 rms(prec ) = 0.11269E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6741 1.8423 1.8423 0.6467 0.6467 0.8345 0.7033 0.3798 0.3798 0.1247 0.2604 0.2383 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.20524890 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402666.51900673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.32145061 PAW double counting = 62259.13821879 -60637.78780783 entropy T*S EENTRO = -0.00108801 eigenvalues EBANDS = -2550.74922695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.18459656 eV energy without entropy = -388.18350855 energy(sigma->0) = -388.18423389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10620 total energy-change (2. order) :-0.3057372E+01 (-0.9516552E-01) number of electron 674.0000009 magnetization 44.6948585 augmentation part 200.5540716 magnetization 30.6112673 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.797400 electrons x Angstroem Tr[quadrupol] -14405.936281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018602 eV added-field ion interaction 54.296172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69482E+00 rms(broyden)= 0.69480E+00 rms(prec ) = 0.72895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6779 1.9711 1.9711 0.7953 0.7953 0.6499 0.6499 0.4195 0.4195 0.1247 0.3285 0.2488 0.2488 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.92985225 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402671.98941931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.26201541 PAW double counting = 62236.89934548 -60614.52785187 entropy T*S EENTRO = -0.00789280 eigenvalues EBANDS = -2554.01563199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.24196817 eV energy without entropy = -391.23407537 energy(sigma->0) = -391.23933724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10276 total energy-change (2. order) :-0.2646513E+01 (-0.3465850E-01) number of electron 674.0000009 magnetization 42.3162485 augmentation part 200.5444304 magnetization 28.7119067 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.803617 electrons x Angstroem Tr[quadrupol] -14405.410964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018893 eV added-field ion interaction 54.719474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67976E+00 rms(broyden)= 0.67976E+00 rms(prec ) = 0.74719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6877 2.0963 2.0963 0.7040 0.7040 0.6969 0.6969 0.6188 0.4486 0.4486 0.1247 0.3152 0.2578 0.2303 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.35286302 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402664.87065109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.17321935 PAW double counting = 62246.94562495 -60624.77810708 entropy T*S EENTRO = -0.01161111 eigenvalues EBANDS = -2561.90743346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.88848076 eV energy without entropy = -393.87686965 energy(sigma->0) = -393.88461039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11241 total energy-change (2. order) :-0.2937942E+01 (-0.6155689E-01) number of electron 674.0000009 magnetization 38.6442639 augmentation part 200.5174228 magnetization 25.8743874 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.771056 electrons x Angstroem Tr[quadrupol] -14405.327011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017393 eV added-field ion interaction 52.502329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70637E+00 rms(broyden)= 0.70637E+00 rms(prec ) = 0.80530E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7229 2.2920 2.2920 1.0240 1.0240 0.7304 0.6228 0.6228 0.4108 0.4108 0.3664 0.1247 0.1895 0.2646 0.2461 0.2231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.13721779 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402668.41374861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.01824485 PAW double counting = 62238.42672853 -60616.31843346 entropy T*S EENTRO = -0.01305579 eigenvalues EBANDS = -2556.87099122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.82642326 eV energy without entropy = -396.81336747 energy(sigma->0) = -396.82207133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12174 total energy-change (2. order) :-0.3500553E+01 (-0.1179473E+00) number of electron 674.0000009 magnetization 33.8300970 augmentation part 200.4469976 magnetization 22.3118537 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.693521 electrons x Angstroem Tr[quadrupol] -14405.943633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014071 eV added-field ion interaction 43.084501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62592E+00 rms(broyden)= 0.62591E+00 rms(prec ) = 0.70639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7675 2.6857 2.5311 1.2138 1.2138 0.6269 0.6269 0.6218 0.6218 0.4037 0.4037 0.1247 0.3184 0.2526 0.2412 0.1898 0.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.72271161 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402692.73112840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.46629452 PAW double counting = 62188.11665552 -60565.59719274 entropy T*S EENTRO = -0.01807856 eigenvalues EBANDS = -2524.49385313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.32697653 eV energy without entropy = -400.30889797 energy(sigma->0) = -400.32095034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12675 total energy-change (2. order) :-0.3961847E+01 (-0.1683767E+00) number of electron 674.0000009 magnetization 28.1932278 augmentation part 200.2530590 magnetization 18.2906932 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.509471 electrons x Angstroem Tr[quadrupol] -14407.744519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007593 eV added-field ion interaction 27.090331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48514E+00 rms(broyden)= 0.48512E+00 rms(prec ) = 0.52826E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8655 4.4681 2.2883 1.3532 1.3532 0.6359 0.6359 0.7183 0.7183 0.4163 0.4163 0.4030 0.1247 0.3024 0.2565 0.2356 0.1900 0.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.73501951 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402742.76325911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.51081886 PAW double counting = 62092.91933925 -60469.51444711 entropy T*S EENTRO = -0.01414388 eigenvalues EBANDS = -2460.36976600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.28882384 eV energy without entropy = -404.27467996 energy(sigma->0) = -404.28410921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12980 total energy-change (2. order) :-0.4315890E+01 (-0.1921596E+00) number of electron 674.0000009 magnetization 25.5439836 augmentation part 200.0278711 magnetization 17.8780025 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.170365 electrons x Angstroem Tr[quadrupol] -14410.409229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000849 eV added-field ion interaction 7.533997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60849E+00 rms(broyden)= 0.60847E+00 rms(prec ) = 0.70897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8708 5.0084 2.3415 1.4021 1.4021 0.6418 0.6418 0.6995 0.6995 0.4705 0.4136 0.4136 0.1247 0.3032 0.2620 0.2306 0.2306 0.1897 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.18542968 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402805.62971193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.19847286 PAW double counting = 61985.40848233 -60361.45985532 entropy T*S EENTRO = -0.02391185 eigenvalues EBANDS = -2379.49123378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.60471336 eV energy without entropy = -408.58080152 energy(sigma->0) = -408.59674275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11567 total energy-change (2. order) :-0.1179626E+01 (-0.4426729E-01) number of electron 674.0000009 magnetization 24.5806887 augmentation part 199.9366475 magnetization 18.1213870 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.007826 electrons x Angstroem Tr[quadrupol] -14412.274496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.649624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58396E+00 rms(broyden)= 0.58395E+00 rms(prec ) = 0.68362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8261 5.0145 2.3440 1.4035 1.4035 0.6420 0.6420 0.6981 0.6981 0.4711 0.4136 0.4136 0.1247 0.3030 0.2622 0.2299 0.2299 0.1896 0.1991 0.0139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.30190340 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402842.27080896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.28930464 PAW double counting = 61923.14650231 -60298.98713668 entropy T*S EENTRO = -0.02375677 eigenvalues EBANDS = -2336.44796161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.78433902 eV energy without entropy = -409.76058224 energy(sigma->0) = -409.77642009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10632 total energy-change (2. order) :-0.4385824E+00 (-0.8178027E-02) number of electron 674.0000009 magnetization 24.7082556 augmentation part 199.9110456 magnetization 18.7257251 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.100132 electrons x Angstroem Tr[quadrupol] -14413.051764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000293 eV added-field ion interaction -5.921897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58955E+00 rms(broyden)= 0.58955E+00 rms(prec ) = 0.69827E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8199 4.9888 2.3174 1.3854 1.3854 0.7176 0.7176 0.6401 0.6401 0.5082 0.5038 0.4129 0.4129 0.1247 0.3080 0.2799 0.2467 0.2411 0.2001 0.1895 0.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.73009067 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402857.56377021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.95481037 PAW double counting = 61897.84192282 -60273.61451030 entropy T*S EENTRO = -0.02309854 eigenvalues EBANDS = -2314.75598092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.22292146 eV energy without entropy = -410.19982292 energy(sigma->0) = -410.21522195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10806 total energy-change (2. order) : 0.1746593E+00 (-0.9927560E-03) number of electron 674.0000009 magnetization 25.3634542 augmentation part 199.9126080 magnetization 19.3083092 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.056164 electrons x Angstroem Tr[quadrupol] -14412.830470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction -4.997319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56982E+00 rms(broyden)= 0.56982E+00 rms(prec ) = 0.66625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8224 4.9778 2.2850 1.1127 1.3581 1.3581 0.7681 0.7681 0.6354 0.6354 0.4905 0.4212 0.4212 0.1247 0.3235 0.2780 0.2445 0.2445 0.1894 0.2142 0.2142 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.65486971 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402855.58359570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.10030080 PAW double counting = 61900.96478703 -60276.74554266 entropy T*S EENTRO = -0.02392945 eigenvalues EBANDS = -2317.62276651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.04826212 eV energy without entropy = -410.02433268 energy(sigma->0) = -410.04028564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10795 total energy-change (2. order) : 0.8727307E-01 (-0.1973842E-02) number of electron 674.0000009 magnetization 25.3660717 augmentation part 199.9426488 magnetization 19.0734497 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.022278 electrons x Angstroem Tr[quadrupol] -14411.958572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -2.314597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71107E+00 rms(broyden)= 0.71107E+00 rms(prec ) = 0.88543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8171 4.9892 2.3045 1.5176 1.3646 1.3646 0.7555 0.7555 0.6369 0.6369 0.5209 0.4152 0.4152 0.1247 0.2893 0.2893 0.3012 0.2700 0.2358 0.2358 0.1897 0.1984 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.33767016 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402838.81769622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.27639295 PAW double counting = 61911.40582869 -60287.28435018 entropy T*S EENTRO = -0.02142870 eigenvalues EBANDS = -2337.06502040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.96098905 eV energy without entropy = -409.93956035 energy(sigma->0) = -409.95384615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10263 total energy-change (2. order) : 0.5911305E+00 (-0.2008160E-03) number of electron 674.0000009 magnetization 25.3715779 augmentation part 199.9421126 magnetization 19.0646948 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.005025 electrons x Angstroem Tr[quadrupol] -14411.907756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.567021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69753E+00 rms(broyden)= 0.69753E+00 rms(prec ) = 0.86478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8189 5.2008 2.2785 1.8024 1.3620 1.3620 0.7873 0.7873 0.6266 0.6266 0.4946 0.4946 0.4297 0.4015 0.4015 0.1247 0.3017 0.2671 0.2387 0.2387 0.1980 0.1899 0.1822 0.0371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.08525924 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402838.77181845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.84963782 PAW double counting = 61911.39796110 -60287.27444769 entropy T*S EENTRO = -0.02170730 eigenvalues EBANDS = -2338.84235796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.36985859 eV energy without entropy = -409.34815129 energy(sigma->0) = -409.36262282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16064 total energy-change (2. order) :-0.1007183E+01 (-0.1228685E-01) number of electron 674.0000009 magnetization 25.3301497 augmentation part 199.9887393 magnetization 19.5324334 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.205657 electrons x Angstroem Tr[quadrupol] -14410.500079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001237 eV added-field ion interaction -15.230687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14378E+01 rms(broyden)= 0.14378E+01 rms(prec ) = 0.19432E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8031 5.1464 2.0713 2.3246 1.3771 1.3771 0.7807 0.7807 0.6240 0.6240 0.4911 0.4911 0.4510 0.4061 0.4061 0.1247 0.2986 0.2720 0.2392 0.2392 0.1898 0.1986 0.1737 0.1393 0.0475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.42035728 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402820.51705897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.24507768 PAW double counting = 61904.86574593 -60281.06125441 entropy T*S EENTRO = -0.02333690 eigenvalues EBANDS = -2343.51418720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.37704195 eV energy without entropy = -410.35370504 energy(sigma->0) = -410.36926298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11316 total energy-change (2. order) : 0.2430763E+01 (-0.8354785E-03) number of electron 674.0000009 magnetization 25.0593507 augmentation part 199.9902611 magnetization 19.2600618 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.222736 electrons x Angstroem Tr[quadrupol] -14410.833684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001451 eV added-field ion interaction -11.843617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14397E+01 rms(broyden)= 0.14397E+01 rms(prec ) = 0.19472E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7756 5.2281 2.3227 1.7171 1.3833 1.3833 0.7782 0.7782 0.6218 0.6218 0.5079 0.5079 0.4687 0.4056 0.4056 0.2501 0.1247 0.2882 0.2882 0.2396 0.2396 0.2045 0.1895 0.1959 0.1959 0.0446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.80721308 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402820.75261737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.68045652 PAW double counting = 61905.14106085 -60281.34363702 entropy T*S EENTRO = -0.02359066 eigenvalues EBANDS = -2346.66277923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.94627918 eV energy without entropy = -407.92268852 energy(sigma->0) = -407.93841563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10907 total energy-change (2. order) : 0.5357583E+00 (-0.3640266E-03) number of electron 674.0000009 magnetization 24.0506011 augmentation part 199.9741982 magnetization 18.3172191 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.229674 electrons x Angstroem Tr[quadrupol] -14411.231846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001543 eV added-field ion interaction -10.156785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13222E+01 rms(broyden)= 0.13222E+01 rms(prec ) = 0.17780E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7630 5.3343 2.3241 1.4262 1.3851 1.3851 0.6084 0.7664 0.7664 0.6200 0.6200 0.5440 0.5440 0.4694 0.4085 0.4085 0.1247 0.2931 0.2877 0.2404 0.2404 0.2148 0.2148 0.2004 0.1896 0.1771 0.0444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.49395360 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402828.61767237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.96143783 PAW double counting = 61902.55508060 -60278.71276854 entropy T*S EENTRO = -0.02166990 eigenvalues EBANDS = -2340.27649673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.41052087 eV energy without entropy = -407.38885097 energy(sigma->0) = -407.40329757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14479 total energy-change (2. order) : 0.1947144E+00 (-0.2741802E-02) number of electron 674.0000009 magnetization 20.2301097 augmentation part 199.9697394 magnetization 14.7114784 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.219851 electrons x Angstroem Tr[quadrupol] -14412.029198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001414 eV added-field ion interaction -8.410492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11723E+01 rms(broyden)= 0.11723E+01 rms(prec ) = 0.15576E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8490 6.3639 2.2750 1.5673 1.5673 1.3449 1.3449 0.7886 0.7886 0.7345 0.7345 0.6456 0.6456 0.4731 0.4268 0.4268 0.3926 0.3926 0.1247 0.2837 0.2837 0.2388 0.2388 0.2213 0.1986 0.1900 0.1867 0.0445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.24037520 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402839.48400103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.86804668 PAW double counting = 61891.70937717 -60267.88586973 entropy T*S EENTRO = -0.01478323 eigenvalues EBANDS = -2330.85656622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.21580650 eV energy without entropy = -407.20102327 energy(sigma->0) = -407.21087876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17481 total energy-change (2. order) :-0.3182534E+00 (-0.2759289E-01) number of electron 674.0000009 magnetization 14.1923308 augmentation part 199.9854857 magnetization 9.6197070 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.242464 electrons x Angstroem Tr[quadrupol] -14414.213854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001720 eV added-field ion interaction -8.552124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10353E+01 rms(broyden)= 0.10353E+01 rms(prec ) = 0.13096E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9242 8.4299 2.1984 1.7781 1.7781 1.2868 1.2868 0.9619 0.9619 0.7210 0.7210 0.6420 0.6420 0.5238 0.4547 0.4547 0.4126 0.4126 0.1247 0.2843 0.2843 0.2384 0.2384 0.2118 0.2118 0.1982 0.1900 0.1851 0.0445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.09843726 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402866.03627330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.37296274 PAW double counting = 61852.56983744 -60228.94917289 entropy T*S EENTRO = -0.00147533 eigenvalues EBANDS = -2303.79599046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.53405988 eV energy without entropy = -407.53258455 energy(sigma->0) = -407.53356811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17898 total energy-change (2. order) :-0.1506546E+01 (-0.6222500E-01) number of electron 674.0000009 magnetization 13.0851565 augmentation part 199.6655591 magnetization 10.2881283 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.269305 electrons x Angstroem Tr[quadrupol] -14418.693331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002122 eV added-field ion interaction -9.498873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85051E+00 rms(broyden)= 0.85007E+00 rms(prec ) = 0.88664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9011 8.5219 2.2079 1.8380 1.8380 1.2861 1.2861 0.9476 0.9476 0.7181 0.7181 0.6423 0.6423 0.5273 0.4624 0.4624 0.4120 0.4120 0.1247 0.2842 0.2842 0.2387 0.2387 0.2134 0.2134 0.1982 0.1900 0.1852 0.0445 0.0476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.15128635 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402928.09382949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.65606319 PAW double counting = 61792.31203335 -60168.85991998 entropy T*S EENTRO = -0.00159732 eigenvalues EBANDS = -2240.41225652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.04060578 eV energy without entropy = -409.03900846 energy(sigma->0) = -409.04007334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15513 total energy-change (2. order) :-0.6992654E+00 (-0.5124617E-02) number of electron 674.0000009 magnetization 11.5441104 augmentation part 199.9387027 magnetization 9.6943408 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.212155 electrons x Angstroem Tr[quadrupol] -14419.194024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001317 eV added-field ion interaction -7.483098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74622E+00 rms(broyden)= 0.74592E+00 rms(prec ) = 0.76549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8942 8.8068 2.1845 1.9642 1.9642 1.2933 1.2933 0.9150 0.9150 0.7460 0.7460 0.6412 0.6412 0.4754 0.4754 0.4882 0.4113 0.4113 0.1247 0.2885 0.2792 0.2394 0.2394 0.2114 0.2114 0.1982 0.1900 0.1848 0.0445 0.1210 0.1210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.16786665 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402928.46272835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.02872595 PAW double counting = 61773.61080539 -60150.14973902 entropy T*S EENTRO = 0.01273929 eigenvalues EBANDS = -2242.15515573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.73987117 eV energy without entropy = -409.75261046 energy(sigma->0) = -409.74411760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15108 total energy-change (2. order) :-0.4328108E+00 (-0.3454520E-02) number of electron 674.0000009 magnetization 11.0193471 augmentation part 199.8896115 magnetization 9.4871212 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.216072 electrons x Angstroem Tr[quadrupol] -14420.741694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001366 eV added-field ion interaction -5.687224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79740E+00 rms(broyden)= 0.79740E+00 rms(prec ) = 0.88015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9017 9.3252 2.1666 2.0020 2.0020 1.3251 1.3251 0.8351 0.8351 0.7441 0.7441 0.6464 0.6464 0.4179 0.4179 0.5194 0.4344 0.4344 0.4005 0.4005 0.2837 0.2837 0.1247 0.2379 0.2379 0.2111 0.2111 0.1980 0.1900 0.1852 0.0445 0.1223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.96369176 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402948.59215686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.77873870 PAW double counting = 61775.58270954 -60152.26445170 entropy T*S EENTRO = 0.01809952 eigenvalues EBANDS = -2223.86692757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.17268196 eV energy without entropy = -410.19078149 energy(sigma->0) = -410.17871514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11491 total energy-change (2. order) :-0.2448135E+00 (-0.4348405E-03) number of electron 674.0000009 magnetization 10.9090750 augmentation part 199.6902038 magnetization 9.1821241 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.233575 electrons x Angstroem Tr[quadrupol] -14421.200854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001596 eV added-field ion interaction -4.754112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87530E+00 rms(broyden)= 0.87510E+00 rms(prec ) = 0.97757E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9020 9.8202 2.1233 1.8173 1.8173 1.2906 1.2906 0.9157 0.9157 0.5565 0.7466 0.7466 0.6413 0.6413 0.5698 0.4971 0.4971 0.4204 0.4204 0.3827 0.3827 0.1247 0.2828 0.2828 0.2367 0.2367 0.2218 0.2218 0.1982 0.1900 0.1860 0.0445 0.1450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.89657391 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402957.46367793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.60647791 PAW double counting = 61772.96539053 -60149.66050632 entropy T*S EENTRO = 0.01221744 eigenvalues EBANDS = -2215.98158561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.41749543 eV energy without entropy = -410.42971286 energy(sigma->0) = -410.42156790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13992 total energy-change (2. order) :-0.3219293E+00 (-0.3169046E-02) number of electron 674.0000009 magnetization 10.9247005 augmentation part 199.1299030 magnetization 9.8883363 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.284450 electrons x Angstroem Tr[quadrupol] -14422.088842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002367 eV added-field ion interaction -4.940929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11819E+01 rms(broyden)= 0.11811E+01 rms(prec ) = 0.13447E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8754 9.7891 2.1346 1.8124 1.8124 1.2832 1.2832 0.9141 0.9141 0.5962 0.7452 0.7452 0.6414 0.6414 0.5773 0.5020 0.5020 0.4213 0.4213 0.3825 0.3825 0.2826 0.2826 0.1247 0.2365 0.2365 0.2219 0.2219 0.1981 0.1900 0.1860 0.0156 0.0445 0.1448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.70898495 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402976.98628599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.60558938 PAW double counting = 61780.99319217 -60157.76095313 entropy T*S EENTRO = 0.01579688 eigenvalues EBANDS = -2196.52336366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.73942475 eV energy without entropy = -410.75522163 energy(sigma->0) = -410.74469038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11158 total energy-change (2. order) : 0.1570199E+00 (-0.5799192E-03) number of electron 674.0000009 magnetization 11.3483751 augmentation part 199.1341421 magnetization 10.2948642 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.291325 electrons x Angstroem Tr[quadrupol] -14422.000392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002483 eV added-field ion interaction -7.667936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11737E+01 rms(broyden)= 0.11737E+01 rms(prec ) = 0.13309E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8658 9.7495 2.1369 1.8157 1.8157 1.2759 1.2759 0.8672 0.8902 0.8902 0.7509 0.7509 0.6435 0.6435 0.5385 0.5385 0.5688 0.4198 0.4198 0.3836 0.3836 0.2832 0.2832 0.1247 0.2377 0.2377 0.2200 0.2200 0.1982 0.1900 0.1861 0.1537 0.1537 0.0445 0.1454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.98186219 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402973.78082110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.67952254 PAW double counting = 61775.50876324 -60152.26110777 entropy T*S EENTRO = 0.01633653 eigenvalues EBANDS = -2196.93457510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.58240482 eV energy without entropy = -410.59874136 energy(sigma->0) = -410.58785033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13183 total energy-change (2. order) : 0.4662864E+00 (-0.2677170E-02) number of electron 674.0000009 magnetization 11.1842267 augmentation part 199.5442270 magnetization 10.7791259 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.252020 electrons x Angstroem Tr[quadrupol] -14421.253946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001858 eV added-field ion interaction -7.385319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97038E+00 rms(broyden)= 0.96963E+00 rms(prec ) = 0.10721E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8779 9.9056 2.1138 1.7891 1.7891 1.3953 1.2910 1.2910 0.7977 0.7977 0.7407 0.7407 0.7333 0.7333 0.6460 0.6460 0.5746 0.4295 0.4295 0.3950 0.3950 0.2665 0.2665 0.1247 0.2838 0.2838 0.2342 0.2342 0.2348 0.2348 0.1980 0.1900 0.1860 0.0445 0.1652 0.1467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.26510441 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402958.79810030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.97418539 PAW double counting = 61770.21801785 -60146.95777432 entropy T*S EENTRO = 0.01554354 eigenvalues EBANDS = -2212.04070968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.11611845 eV energy without entropy = -410.13166200 energy(sigma->0) = -410.12129964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14345 total energy-change (2. order) :-0.1929531E+00 (-0.6176947E-02) number of electron 674.0000009 magnetization 11.2719827 augmentation part 199.5457633 magnetization 10.8731616 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.290162 electrons x Angstroem Tr[quadrupol] -14421.378030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002463 eV added-field ion interaction -9.368792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92500E+00 rms(broyden)= 0.92496E+00 rms(prec ) = 0.10232E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8871 9.9253 2.0152 2.1030 1.7641 1.7641 1.3254 1.3254 0.7993 0.7993 0.9004 0.9004 0.7175 0.7175 0.6418 0.6418 0.5557 0.4493 0.4493 0.4068 0.4068 0.2888 0.2888 0.2817 0.2817 0.0445 0.1247 0.2362 0.2362 0.2185 0.2185 0.1935 0.1935 0.1980 0.1900 0.1858 0.1461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.28102601 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402963.15868441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.93044484 PAW double counting = 61767.77635165 -60144.51952449 entropy T*S EENTRO = 0.01382843 eigenvalues EBANDS = -2205.84012824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.30907154 eV energy without entropy = -410.32289997 energy(sigma->0) = -410.31368102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14638 total energy-change (2. order) : 0.1475753E+00 (-0.7065205E-02) number of electron 674.0000009 magnetization 11.1753252 augmentation part 199.5528733 magnetization 10.6824132 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.347018 electrons x Angstroem Tr[quadrupol] -14421.171059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003523 eV added-field ion interaction -11.204568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86283E+00 rms(broyden)= 0.86282E+00 rms(prec ) = 0.92323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9170 10.3953 2.8007 2.0975 1.7609 1.7609 1.3858 1.3858 0.9742 0.9742 0.8254 0.8254 0.7089 0.7089 0.6403 0.6403 0.5435 0.4990 0.4990 0.3898 0.3898 0.3667 0.3667 0.2832 0.2832 0.1247 0.2177 0.2177 0.0445 0.2363 0.2363 0.2260 0.2260 0.1981 0.1900 0.1861 0.1717 0.1464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.44419053 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402961.41420455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.07997874 PAW double counting = 61763.46591025 -60140.21126921 entropy T*S EENTRO = 0.01127782 eigenvalues EBANDS = -2205.74499445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.16149622 eV energy without entropy = -410.17277404 energy(sigma->0) = -410.16525549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16884 total energy-change (2. order) : 0.5573670E+00 (-0.3711865E-01) number of electron 674.0000009 magnetization 10.3042753 augmentation part 199.5721713 magnetization 9.5567728 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.468998 electrons x Angstroem Tr[quadrupol] -14421.203454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006435 eV added-field ion interaction -15.143087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85526E+00 rms(broyden)= 0.85525E+00 rms(prec ) = 0.90548E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9587 11.4859 3.4478 2.0897 1.7389 1.7389 1.3951 1.3951 1.0330 1.0330 0.8438 0.8438 0.7457 0.7457 0.6333 0.6333 0.6236 0.6236 0.5401 0.4156 0.4156 0.3798 0.3798 0.1247 0.2333 0.2333 0.2840 0.2840 0.0445 0.2434 0.2434 0.2407 0.2313 0.1980 0.1980 0.1899 0.1866 0.1694 0.1461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.50275972 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402964.58741641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.71388650 PAW double counting = 61750.62210172 -60127.37985899 entropy T*S EENTRO = 0.00687427 eigenvalues EBANDS = -2198.69009066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.60412919 eV energy without entropy = -409.61100346 energy(sigma->0) = -409.60642062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17402 total energy-change (2. order) : 0.1564369E+01 (-0.3362674E+00) number of electron 674.0000009 magnetization 10.3562607 augmentation part 199.6156841 magnetization 9.5950650 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.599357 electrons x Angstroem Tr[quadrupol] -14422.226156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010509 eV added-field ion interaction -19.352137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94788E+00 rms(broyden)= 0.94786E+00 rms(prec ) = 0.10083E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9342 11.4857 3.4488 2.0898 1.7390 1.7390 1.3949 1.3949 1.0333 1.0333 0.8438 0.8438 0.7460 0.7460 0.6333 0.6333 0.6237 0.6237 0.5399 0.4156 0.4156 0.3799 0.3799 0.2333 0.2333 0.2840 0.2840 0.0017 0.1247 0.2434 0.2434 0.2407 0.2314 0.1980 0.1980 0.1899 0.1866 0.0445 0.1694 0.1461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.28963522 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402981.58929894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.48726349 PAW double counting = 61720.40285700 -60097.20203113 entropy T*S EENTRO = 0.00601781 eigenvalues EBANDS = -2176.64181801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.03975991 eV energy without entropy = -408.04577772 energy(sigma->0) = -408.04176585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14010 total energy-change (2. order) : 0.2330694E+00 (-0.1434450E-01) number of electron 674.0000009 magnetization 10.4216779 augmentation part 199.6150233 magnetization 9.6078759 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.619575 electrons x Angstroem Tr[quadrupol] -14422.413105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011230 eV added-field ion interaction -20.004949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95425E+00 rms(broyden)= 0.95425E+00 rms(prec ) = 0.10167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9159 11.5012 3.4463 2.0923 1.7389 1.7389 1.4024 1.4024 1.0305 1.0305 0.8441 0.8441 0.7447 0.7447 0.6333 0.6333 0.6261 0.6261 0.5446 0.4155 0.4155 0.3802 0.3802 0.0950 0.2336 0.2336 0.2836 0.2836 0.1247 0.2437 0.2437 0.2407 0.2315 0.1982 0.1982 0.1899 0.1866 0.0445 0.1697 0.0732 0.1461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.63610266 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402985.24522882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.57725339 PAW double counting = 61712.75023499 -60089.56074687 entropy T*S EENTRO = 0.00518442 eigenvalues EBANDS = -2172.17710495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.80669052 eV energy without entropy = -407.81187494 energy(sigma->0) = -407.80841866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10813 total energy-change (2. order) :-0.1972726E-01 (-0.2648048E-03) number of electron 674.0000009 magnetization 10.9829123 augmentation part 199.6125827 magnetization 10.1545803 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.614406 electrons x Angstroem Tr[quadrupol] -14422.373798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011044 eV added-field ion interaction -19.838024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94783E+00 rms(broyden)= 0.94783E+00 rms(prec ) = 0.10095E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9229 11.4698 3.9412 2.0665 1.7156 1.7156 1.3953 1.3953 1.0226 1.0226 0.8447 0.8447 0.7745 0.7745 0.6337 0.6337 0.6007 0.6007 0.4189 0.4189 0.5343 0.4150 0.4150 0.3795 0.3795 0.2333 0.2333 0.0445 0.1247 0.2823 0.2823 0.2477 0.2477 0.2416 0.2326 0.2032 0.1996 0.1899 0.1867 0.1751 0.1463 0.1576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.80321443 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402984.65456046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.58096404 PAW double counting = 61714.45811265 -60091.25952626 entropy T*S EENTRO = 0.00488460 eigenvalues EBANDS = -2172.96712143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.82641778 eV energy without entropy = -407.83130238 energy(sigma->0) = -407.82804598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16695 total energy-change (2. order) : 0.9807159E+00 (-0.3796354E-01) number of electron 674.0000009 magnetization 12.9565084 augmentation part 199.6379006 magnetization 11.7506554 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.652463 electrons x Angstroem Tr[quadrupol] -14421.862220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012454 eV added-field ion interaction -21.066825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10412E+01 rms(broyden)= 0.10411E+01 rms(prec ) = 0.11590E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9332 11.2907 4.5316 2.0234 1.8125 1.8125 1.3121 1.3121 0.9260 0.9260 0.9017 0.9017 0.8257 0.8257 0.7962 0.7962 0.6357 0.6357 0.5734 0.5734 0.5445 0.4144 0.4144 0.3802 0.3802 0.2346 0.2346 0.1247 0.0445 0.2808 0.2808 0.2476 0.2476 0.2362 0.2362 0.2064 0.2064 0.1978 0.1901 0.1848 0.1845 0.1659 0.1461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.57300230 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402978.11605035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.19753095 PAW double counting = 61714.47563932 -60091.26159333 entropy T*S EENTRO = 0.00198907 eigenvalues EBANDS = -2177.92383446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.84570183 eV energy without entropy = -406.84769091 energy(sigma->0) = -406.84636486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17744 total energy-change (2. order) :-0.7740625E+00 (-0.1975884E-01) number of electron 674.0000009 magnetization 15.3871708 augmentation part 199.6936066 magnetization 13.1191435 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.683951 electrons x Angstroem Tr[quadrupol] -14420.153889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013685 eV added-field ion interaction -22.083512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13049E+01 rms(broyden)= 0.13048E+01 rms(prec ) = 0.16330E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9457 11.3081 5.2667 1.9935 1.7195 1.7195 1.2141 1.2141 1.3160 1.3160 0.8798 0.8798 0.8782 0.8782 0.7241 0.7241 0.6380 0.6380 0.6125 0.6125 0.4948 0.4093 0.4093 0.3577 0.3577 0.3311 0.3311 0.3085 0.2336 0.2336 0.1247 0.0445 0.2808 0.2504 0.2413 0.2413 0.2279 0.2055 0.1989 0.1900 0.1863 0.1705 0.1462 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.55508398 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402953.01809574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.21401972 PAW double counting = 61727.64821632 -60104.53185015 entropy T*S EENTRO = 0.00201091 eigenvalues EBANDS = -2202.69676402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.61976433 eV energy without entropy = -407.62177525 energy(sigma->0) = -407.62043464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17913 total energy-change (2. order) :-0.2646802E+01 (-0.2058690E+00) number of electron 674.0000009 magnetization 16.7826183 augmentation part 199.7509745 magnetization 13.6936720 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.710956 electrons x Angstroem Tr[quadrupol] -14418.021296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014787 eV added-field ion interaction -22.955473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17893E+01 rms(broyden)= 0.17893E+01 rms(prec ) = 0.23780E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9472 11.2469 6.0221 1.9886 1.5321 1.5321 1.3141 1.3141 1.3885 1.3885 0.8755 0.8755 0.8764 0.8764 0.6403 0.6403 0.6940 0.6940 0.6471 0.6471 0.4366 0.4366 0.4145 0.4145 0.4193 0.3723 0.3723 0.2332 0.2332 0.2850 0.2850 0.0445 0.1247 0.2451 0.2451 0.2360 0.2360 0.1995 0.1995 0.1976 0.1900 0.1860 0.1462 0.1675 0.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.68202157 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402918.33975167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.68290433 PAW double counting = 61750.39909134 -60127.37501212 entropy T*S EENTRO = 0.01321642 eigenvalues EBANDS = -2238.53665056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.26656604 eV energy without entropy = -410.27978247 energy(sigma->0) = -410.27097152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17807 total energy-change (2. order) :-0.3735461E+00 (-0.2879974E-01) number of electron 674.0000009 magnetization 21.0839452 augmentation part 199.7360123 magnetization 17.9869270 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.861339 electrons x Angstroem Tr[quadrupol] -14418.148541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021704 eV added-field ion interaction -27.811058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19875E+01 rms(broyden)= 0.19875E+01 rms(prec ) = 0.26879E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8209 8.5087 4.9857 1.6075 1.6075 1.2738 1.2738 1.1150 1.1150 0.7721 0.7721 0.8371 0.8371 0.1398 0.5892 0.5892 0.5115 0.5115 0.5394 0.3934 0.3934 0.0447 0.0447 0.4172 0.4172 0.1812 0.1812 0.3343 0.3343 0.2960 0.1509 0.1613 0.2410 0.2410 0.2389 0.2167 0.2167 0.1749 0.1834 0.1903 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.81951915 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402926.73590291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.04906429 PAW double counting = 61751.63582384 -60128.54738214 entropy T*S EENTRO = 0.00822266 eigenvalues EBANDS = -2226.07707170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.64011217 eV energy without entropy = -410.64833483 energy(sigma->0) = -410.64285305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17909 total energy-change (2. order) : 0.4080610E+00 (-0.1975499E+00) number of electron 674.0000009 magnetization 19.8746385 augmentation part 199.8859439 magnetization 15.8791499 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.798899 electrons x Angstroem Tr[quadrupol] -14413.536180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018672 eV added-field ion interaction -30.562206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27651E+01 rms(broyden)= 0.27651E+01 rms(prec ) = 0.37843E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8152 9.0471 4.6329 1.5973 1.5973 1.2310 1.2310 1.0874 1.0874 0.8001 0.8001 0.8244 0.8244 0.2571 0.6293 0.6293 0.4277 0.4277 0.5756 0.4881 0.4881 0.0748 0.0748 0.4347 0.4347 0.3350 0.3350 0.1537 0.1537 0.2748 0.2286 0.2286 0.2471 0.2437 0.2437 0.1524 0.1613 0.1856 0.1856 0.2020 0.2020 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.07140356 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402854.45598346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.33177602 PAW double counting = 61784.07163754 -60161.64319103 entropy T*S EENTRO = -0.00988858 eigenvalues EBANDS = -2296.80541986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.23205116 eV energy without entropy = -410.22216258 energy(sigma->0) = -410.22875496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17378 total energy-change (2. order) : 0.1817176E+01 (-0.6905599E-02) number of electron 674.0000009 magnetization 18.5045230 augmentation part 199.8648517 magnetization 14.8976918 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.731634 electrons x Angstroem Tr[quadrupol] -14415.037714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015660 eV added-field ion interaction -25.806030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22819E+01 rms(broyden)= 0.22819E+01 rms(prec ) = 0.30976E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8214 9.5611 4.5770 1.6775 1.6775 1.2655 1.2655 1.0486 1.0486 0.8021 0.8021 0.8094 0.8094 0.2673 0.4963 0.4963 0.6306 0.6306 0.6204 0.1372 0.1372 0.4482 0.4482 0.4343 0.4343 0.1076 0.1076 0.3592 0.3003 0.3003 0.3132 0.3024 0.2436 0.2436 0.2297 0.2297 0.1509 0.1560 0.1750 0.1750 0.1907 0.1947 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.83059215 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402866.83133216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.97833357 PAW double counting = 61780.16311885 -60157.40877232 entropy T*S EENTRO = -0.01330817 eigenvalues EBANDS = -2287.34112129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.41487472 eV energy without entropy = -408.40156656 energy(sigma->0) = -408.41043867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17783 total energy-change (2. order) :-0.7651336E-01 (-0.4022725E-01) number of electron 674.0000009 magnetization 16.8952809 augmentation part 199.8459788 magnetization 13.4336267 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.677730 electrons x Angstroem Tr[quadrupol] -14416.203486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013437 eV added-field ion interaction -23.904755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19090E+01 rms(broyden)= 0.19090E+01 rms(prec ) = 0.25697E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8649 10.6907 4.7638 1.7729 1.7729 1.3494 1.3494 1.0973 1.0973 0.9610 0.9610 0.7450 0.7450 0.6124 0.6124 0.3084 0.5961 0.5961 0.6183 0.4948 0.4948 0.0905 0.0905 0.4862 0.4015 0.4015 0.1495 0.1495 0.3608 0.3608 0.3148 0.2876 0.2514 0.2514 0.2497 0.2376 0.1514 0.1583 0.1779 0.1779 0.2144 0.1902 0.1984 0.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.73408880 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402875.83071886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.77438648 PAW double counting = 61781.41835244 -60158.39981388 entropy T*S EENTRO = -0.00796925 eigenvalues EBANDS = -2279.38732845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.49138809 eV energy without entropy = -408.48341883 energy(sigma->0) = -408.48873167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17868 total energy-change (2. order) : 0.4589529E+00 (-0.1301075E-01) number of electron 674.0000009 magnetization 17.0718216 augmentation part 199.8355297 magnetization 13.7262233 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.673149 electrons x Angstroem Tr[quadrupol] -14418.031528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013256 eV added-field ion interaction -23.743142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14341E+01 rms(broyden)= 0.14340E+01 rms(prec ) = 0.18913E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8745 11.1722 4.9945 1.7893 1.7893 1.2951 1.2951 1.0943 1.0943 1.0105 1.0105 0.3326 0.6139 0.6139 0.7105 0.7105 0.6676 0.6676 0.6007 0.5355 0.5355 0.5176 0.0764 0.0764 0.3999 0.3999 0.3988 0.3988 0.1617 0.1617 0.3162 0.2912 0.2912 0.2518 0.2518 0.2425 0.2425 0.1512 0.1588 0.1790 0.1790 0.1903 0.2036 0.2036 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.89588364 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402890.03777138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.86505880 PAW double counting = 61782.43907183 -60159.12038868 entropy T*S EENTRO = -0.01320831 eigenvalues EBANDS = -2264.26869577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.03243520 eV energy without entropy = -408.01922690 energy(sigma->0) = -408.02803244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17422 total energy-change (2. order) :-0.2463374E-01 (-0.9051744E-02) number of electron 674.0000009 magnetization 18.7919352 augmentation part 199.8383359 magnetization 15.3434927 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.716149 electrons x Angstroem Tr[quadrupol] -14418.675884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015004 eV added-field ion interaction -14.576281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14114E+01 rms(broyden)= 0.14114E+01 rms(prec ) = 0.18671E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8376 6.9819 6.9323 1.6137 1.6137 1.4184 1.4184 0.9734 0.9734 0.7979 0.7979 0.7228 0.7228 0.5742 0.5742 0.6342 0.6342 0.1698 0.5438 0.5438 0.4176 0.4176 0.0338 0.0338 0.3857 0.3542 0.3542 0.3095 0.1101 0.2610 0.2610 0.2488 0.1435 0.1627 0.1627 0.2250 0.2160 0.1828 0.1828 0.2028 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.06099661 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402886.39066308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.60947595 PAW double counting = 61793.15004738 -60169.71412525 entropy T*S EENTRO = -0.01753070 eigenvalues EBANDS = -2276.96288451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.05706894 eV energy without entropy = -408.03953824 energy(sigma->0) = -408.05122537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17854 total energy-change (2. order) :-0.2371641E+00 (-0.3759805E-01) number of electron 674.0000009 magnetization 17.6568998 augmentation part 199.8436400 magnetization 13.9784040 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.828155 electrons x Angstroem Tr[quadrupol] -14418.626565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020064 eV added-field ion interaction -11.914247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17545E+01 rms(broyden)= 0.17545E+01 rms(prec ) = 0.23777E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8464 7.7330 6.6048 1.8105 1.8105 1.3741 1.3741 0.9863 0.9863 0.7930 0.7930 0.2868 0.8558 0.5803 0.5803 0.6569 0.6569 0.6042 0.6042 0.3923 0.3923 0.5018 0.0242 0.0242 0.4006 0.3571 0.3313 0.3313 0.3103 0.1134 0.2642 0.2642 0.2449 0.1443 0.1596 0.2159 0.2141 0.1697 0.1992 0.1838 0.1838 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.71797013 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402875.71681041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.91527292 PAW double counting = 61821.48246609 -60198.05725513 entropy T*S EENTRO = -0.02863585 eigenvalues EBANDS = -2290.81485541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.29423301 eV energy without entropy = -408.26559715 energy(sigma->0) = -408.28468772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17336 total energy-change (2. order) : 0.1501476E+01 (-0.1195436E-01) number of electron 674.0000009 magnetization 16.8347017 augmentation part 199.8659586 magnetization 13.1218985 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.743580 electrons x Angstroem Tr[quadrupol] -14418.999044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016175 eV added-field ion interaction -8.478948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15031E+01 rms(broyden)= 0.15031E+01 rms(prec ) = 0.20042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8468 8.1094 6.4353 1.9420 1.9420 1.3186 1.3186 1.0023 1.0023 0.8064 0.8064 0.9402 0.6976 0.6976 0.2204 0.5553 0.5553 0.5916 0.5916 0.4164 0.4164 0.0344 0.0344 0.4857 0.4008 0.4008 0.3649 0.3649 0.0940 0.3052 0.2875 0.2875 0.2516 0.1456 0.2377 0.1571 0.2160 0.1693 0.2007 0.2007 0.1863 0.1863 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.15715801 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402865.61221192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.32137020 PAW double counting = 61828.15521700 -60204.59777336 entropy T*S EENTRO = -0.02703904 eigenvalues EBANDS = -2303.39709293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.79275739 eV energy without entropy = -406.76571834 energy(sigma->0) = -406.78374437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17468 total energy-change (2. order) :-0.5624735E+00 (-0.2195610E-01) number of electron 674.0000009 magnetization 15.9316546 augmentation part 199.8639085 magnetization 12.1782953 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.627143 electrons x Angstroem Tr[quadrupol] -14418.543757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011506 eV added-field ion interaction -10.893539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12029E+01 rms(broyden)= 0.12029E+01 rms(prec ) = 0.15615E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8591 8.8448 6.3281 2.1005 2.1005 1.0325 1.0325 1.1024 1.1024 1.0867 0.7868 0.7868 0.8547 0.8547 0.5934 0.5934 0.6347 0.5364 0.5364 0.4456 0.4456 0.1022 0.1022 0.0320 0.3866 0.3866 0.3946 0.3946 0.0797 0.3119 0.3119 0.2785 0.2546 0.1460 0.2378 0.1572 0.2255 0.2157 0.2066 0.1704 0.1992 0.1795 0.1795 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.74723619 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402850.64066906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.20643767 PAW double counting = 61841.35281159 -60217.72446749 entropy T*S EENTRO = -0.02168803 eigenvalues EBANDS = -2315.48250638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.35523086 eV energy without entropy = -407.33354283 energy(sigma->0) = -407.34800151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17056 total energy-change (2. order) :-0.3523947E-01 (-0.4970333E-02) number of electron 674.0000009 magnetization 15.8207302 augmentation part 200.1342426 magnetization 11.5821052 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.525919 electrons x Angstroem Tr[quadrupol] -14418.132594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008092 eV added-field ion interaction -10.704410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11083E+01 rms(broyden)= 0.11080E+01 rms(prec ) = 0.13223E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8550 8.8820 6.2731 2.1716 2.1716 1.1336 1.1336 1.0252 1.0252 1.0852 0.9477 0.9477 0.6568 0.6568 0.7083 0.7083 0.6305 0.5060 0.5060 0.5154 0.5154 0.0560 0.0610 0.0610 0.3727 0.3727 0.3735 0.3735 0.3585 0.3585 0.0935 0.3064 0.2780 0.1428 0.2535 0.2397 0.2301 0.1576 0.2145 0.1704 0.1782 0.1782 0.1867 0.2019 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.93977956 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402827.48149967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.55358176 PAW double counting = 61849.47252701 -60225.86573613 entropy T*S EENTRO = -0.02259036 eigenvalues EBANDS = -2338.19414716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.39047033 eV energy without entropy = -407.36787997 energy(sigma->0) = -407.38294021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15898 total energy-change (2. order) :-0.2670316E+00 (-0.2170958E-02) number of electron 674.0000009 magnetization 16.0696130 augmentation part 200.2443342 magnetization 11.5038755 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.487856 electrons x Angstroem Tr[quadrupol] -14418.042851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006963 eV added-field ion interaction -9.929688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11019E+01 rms(broyden)= 0.11018E+01 rms(prec ) = 0.12607E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8348 8.0801 6.2020 1.5067 1.2744 1.2744 1.2032 1.2032 1.0574 1.0574 0.6270 0.6270 0.8775 0.6682 0.6682 0.5926 0.5926 0.4905 0.4905 0.3923 0.3923 0.0395 0.4142 0.3648 0.3648 0.0948 0.0948 0.0446 0.2797 0.2797 0.2451 0.2451 0.2240 0.2059 0.2059 0.1500 0.1580 0.1679 0.1679 0.1826 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.71563081 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402820.93742273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.22402005 PAW double counting = 61852.60198966 -60229.03238269 entropy T*S EENTRO = -0.01803388 eigenvalues EBANDS = -2345.41891776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.65750188 eV energy without entropy = -407.63946800 energy(sigma->0) = -407.65149059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16870 total energy-change (2. order) :-0.3639706E+00 (-0.9488874E-02) number of electron 674.0000009 magnetization 15.3712822 augmentation part 200.2190106 magnetization 10.5385761 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.399381 electrons x Angstroem Tr[quadrupol] -14417.831237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004666 eV added-field ion interaction -8.128888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97242E+00 rms(broyden)= 0.97241E+00 rms(prec ) = 0.10488E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8366 8.1050 6.3243 1.7787 1.3009 1.3009 1.2531 1.2531 1.0385 1.0385 0.6540 0.6540 0.8187 0.6338 0.6338 0.6479 0.6479 0.0797 0.4962 0.4962 0.4044 0.4044 0.4540 0.0588 0.0588 0.3585 0.3585 0.0824 0.2777 0.2777 0.2790 0.2467 0.1467 0.2290 0.2290 0.2113 0.1580 0.1721 0.1799 0.1799 0.1915 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.51872755 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402817.73704065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.91679620 PAW double counting = 61864.82071558 -60241.14281611 entropy T*S EENTRO = -0.02207519 eigenvalues EBANDS = -2350.58339455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.02147252 eV energy without entropy = -407.99939733 energy(sigma->0) = -408.01411412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16509 total energy-change (2. order) :-0.4776993E+00 (-0.2776831E-02) number of electron 674.0000009 magnetization 14.8773747 augmentation part 200.2188529 magnetization 10.1442756 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.367485 electrons x Angstroem Tr[quadrupol] -14418.431196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003951 eV added-field ion interaction -8.576119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93929E+00 rms(broyden)= 0.93929E+00 rms(prec ) = 0.97012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8498 8.0968 6.7018 1.6310 1.5164 1.5164 1.3514 1.3514 1.0176 1.0176 0.7893 0.7893 0.8202 0.6896 0.6896 0.6087 0.6087 0.4958 0.4958 0.4299 0.4299 0.4552 0.0187 0.0118 0.1584 0.1584 0.3599 0.3599 0.2874 0.2874 0.2788 0.1371 0.1371 0.2488 0.2285 0.2285 0.2162 0.1578 0.1682 0.1803 0.1803 0.1958 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.07221140 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402822.10450690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.34362070 PAW double counting = 61866.25748341 -60242.51305902 entropy T*S EENTRO = -0.02221698 eigenvalues EBANDS = -2345.74031909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.49917182 eV energy without entropy = -408.47695484 energy(sigma->0) = -408.49176616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16357 total energy-change (2. order) :-0.8918823E+00 (-0.4740012E-02) number of electron 674.0000009 magnetization 15.2233468 augmentation part 200.2055585 magnetization 10.6654888 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.331475 electrons x Angstroem Tr[quadrupol] -14418.896820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003214 eV added-field ion interaction -5.757756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96167E+00 rms(broyden)= 0.96167E+00 rms(prec ) = 0.10062E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8437 8.0614 6.9063 1.6329 1.5066 1.5066 1.3493 1.3493 1.0027 1.0027 0.6866 0.6866 0.8203 0.7001 0.7001 0.6425 0.6425 0.3702 0.3702 0.5147 0.4736 0.4736 0.3885 0.3885 0.0250 0.0250 0.3518 0.3518 0.0899 0.3069 0.3069 0.2950 0.2562 0.1586 0.1586 0.1567 0.2345 0.2264 0.2170 0.1727 0.2035 0.1888 0.1888 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.89131084 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402822.35708747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.59244820 PAW double counting = 61870.43338793 -60246.63051816 entropy T*S EENTRO = -0.01944344 eigenvalues EBANDS = -2348.50876662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.39105407 eV energy without entropy = -409.37161063 energy(sigma->0) = -409.38457292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12691 total energy-change (2. order) :-0.4351462E-01 (-0.3949771E-03) number of electron 674.0000009 magnetization 15.3822515 augmentation part 200.2141880 magnetization 10.6520641 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.358449 electrons x Angstroem Tr[quadrupol] -14418.752769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003759 eV added-field ion interaction -5.156826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93030E+00 rms(broyden)= 0.93030E+00 rms(prec ) = 0.96254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8442 8.3976 6.8347 1.6545 1.6545 1.3066 1.3066 1.3472 1.0158 1.0158 0.5791 0.6515 0.6515 0.7513 0.7513 0.7677 0.6322 0.6322 0.6375 0.4734 0.4734 0.4859 0.4859 0.0389 0.1036 0.1036 0.3697 0.3697 0.0585 0.3474 0.3474 0.2934 0.2707 0.2516 0.1473 0.2299 0.2299 0.2154 0.2103 0.1575 0.1672 0.1767 0.1767 0.1870 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.49169639 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402820.94398602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.55064190 PAW double counting = 61866.32534711 -60242.54260132 entropy T*S EENTRO = -0.02137395 eigenvalues EBANDS = -2350.50190746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.43456869 eV energy without entropy = -409.41319474 energy(sigma->0) = -409.42744404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14719 total energy-change (2. order) :-0.5603548E-01 (-0.9125864E-03) number of electron 674.0000009 magnetization 15.8197917 augmentation part 200.2193036 magnetization 10.9807150 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.411226 electrons x Angstroem Tr[quadrupol] -14418.710104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004947 eV added-field ion interaction -4.689165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92623E+00 rms(broyden)= 0.92623E+00 rms(prec ) = 0.96760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7153 5.1790 4.5580 1.3117 1.3117 1.4315 1.4315 0.6157 0.6157 0.7734 0.7734 0.9552 0.7157 0.7157 0.4159 0.4159 0.5848 0.5848 0.6372 0.5329 0.4244 0.4244 0.3831 0.3831 0.0610 0.0610 0.3530 0.3530 0.0595 0.3085 0.2751 0.2703 0.2470 0.2235 0.1447 0.2000 0.2000 0.1549 0.1777 0.1777 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.95816976 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402821.21090903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.52827913 PAW double counting = 61855.86409999 -60232.04736562 entropy T*S EENTRO = -0.02124875 eigenvalues EBANDS = -2350.76924431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.49060417 eV energy without entropy = -409.46935542 energy(sigma->0) = -409.48352126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17906 total energy-change (2. order) :-0.1491232E+01 (-0.3084058E-01) number of electron 674.0000009 magnetization 15.9450419 augmentation part 199.9001563 magnetization 12.1922173 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.669069 electrons x Angstroem Tr[quadrupol] -14417.877463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013096 eV added-field ion interaction -7.629308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13136E+01 rms(broyden)= 0.13130E+01 rms(prec ) = 0.17607E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7555 5.7621 5.2398 1.6414 1.6414 1.1441 1.2220 1.2220 0.9363 0.9363 0.5292 0.5292 0.7946 0.7037 0.7037 0.6250 0.6250 0.6324 0.5168 0.3839 0.3839 0.0247 0.4581 0.4379 0.3791 0.3791 0.1107 0.1107 0.0360 0.3246 0.3079 0.2778 0.2665 0.2436 0.2236 0.1983 0.1983 0.1524 0.1524 0.1769 0.1769 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.00987705 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402825.82259019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.54752318 PAW double counting = 61787.16113412 -60163.32648931 entropy T*S EENTRO = -0.01683684 eigenvalues EBANDS = -2344.74206855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.98183588 eV energy without entropy = -410.96499904 energy(sigma->0) = -410.97622360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16746 total energy-change (2. order) : 0.7372878E+00 (-0.1918135E-01) number of electron 674.0000009 magnetization 15.8145459 augmentation part 199.9202928 magnetization 12.0284421 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.684314 electrons x Angstroem Tr[quadrupol] -14417.063507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013700 eV added-field ion interaction -11.886596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14526E+01 rms(broyden)= 0.14526E+01 rms(prec ) = 0.19664E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7748 6.1471 5.3354 1.9461 1.5132 1.5176 1.2038 1.2038 1.0529 1.0529 0.5838 0.5838 0.7495 0.7495 0.7993 0.5554 0.5554 0.6053 0.5441 0.3953 0.3953 0.4403 0.4403 0.4084 0.4084 0.0232 0.0232 0.1027 0.1027 0.3194 0.3194 0.2786 0.2677 0.1555 0.1555 0.1547 0.1793 0.1793 0.2013 0.2013 0.2194 0.2194 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.75198600 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402815.99576632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.30844398 PAW double counting = 61782.05282388 -60158.21714077 entropy T*S EENTRO = -0.01695721 eigenvalues EBANDS = -2350.33555232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.24454809 eV energy without entropy = -410.22759088 energy(sigma->0) = -410.23889569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11756 total energy-change (2. order) : 0.7461837E-01 (-0.2952115E-03) number of electron 674.0000009 magnetization 15.6429170 augmentation part 199.9133067 magnetization 11.8859029 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.698357 electrons x Angstroem Tr[quadrupol] -14417.250879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014268 eV added-field ion interaction -14.214165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14185E+01 rms(broyden)= 0.14185E+01 rms(prec ) = 0.19164E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7689 6.4631 5.2378 1.5631 1.8652 1.5790 1.2355 1.2355 1.0623 1.0623 0.5924 0.5924 0.7617 0.7617 0.8066 0.5391 0.5391 0.5567 0.5567 0.3888 0.3888 0.4493 0.4493 0.4134 0.4134 0.1096 0.1096 0.0231 0.0231 0.3201 0.3201 0.2800 0.2654 0.2490 0.1874 0.1874 0.1528 0.1528 0.1588 0.2310 0.2158 0.1763 0.1938 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.42384921 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402822.24555031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.36664434 PAW double counting = 61782.11385875 -60158.28332588 entropy T*S EENTRO = -0.01696336 eigenvalues EBANDS = -2341.73605713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.16992972 eV energy without entropy = -410.15296636 energy(sigma->0) = -410.16427527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10659 total energy-change (2. order) : 0.8078196E-01 (-0.8915513E-04) number of electron 674.0000009 magnetization 15.2495718 augmentation part 199.9103605 magnetization 11.5374339 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.701418 electrons x Angstroem Tr[quadrupol] -14417.451514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014393 eV added-field ion interaction -14.276470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13845E+01 rms(broyden)= 0.13845E+01 rms(prec ) = 0.18651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7727 6.9023 5.2420 1.5164 1.8967 1.2785 1.2785 1.4948 1.1248 1.1248 0.8131 0.8131 0.6128 0.6128 0.8188 0.5700 0.5700 0.4161 0.4161 0.0497 0.0497 0.5233 0.5233 0.4337 0.4337 0.4444 0.4444 0.0314 0.1125 0.1125 0.3203 0.3203 0.2945 0.2703 0.2402 0.2402 0.2287 0.1522 0.1522 0.1622 0.2019 0.2019 0.1883 0.1883 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.36141855 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402825.82207253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.36946690 PAW double counting = 61781.74315458 -60157.92123874 entropy T*S EENTRO = -0.01633859 eigenvalues EBANDS = -2338.01115259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.08914776 eV energy without entropy = -410.07280917 energy(sigma->0) = -410.08370156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15030 total energy-change (2. order) :-0.6166217E-01 (-0.3407471E-02) number of electron 674.0000009 magnetization 11.5402946 augmentation part 199.8943028 magnetization 7.9575222 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.698862 electrons x Angstroem Tr[quadrupol] -14417.950490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014288 eV added-field ion interaction -14.224428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12723E+01 rms(broyden)= 0.12723E+01 rms(prec ) = 0.16969E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6257 3.1236 3.1236 1.2048 1.2048 1.4678 0.7714 0.7714 1.1261 1.0595 1.0595 0.6911 0.6911 0.6013 0.6013 0.6715 0.4611 0.4611 0.5280 0.5280 0.5122 0.3892 0.3892 0.0502 0.0425 0.3214 0.3106 0.3106 0.2844 0.2420 0.2420 0.2241 0.2241 0.1978 0.1490 0.1490 0.1733 0.1733 0.1548 0.1632 0.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.41356557 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402835.00370667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.18717491 PAW double counting = 61785.06766019 -60161.28062347 entropy T*S EENTRO = -0.01593551 eigenvalues EBANDS = -2328.72655960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.15080993 eV energy without entropy = -410.13487442 energy(sigma->0) = -410.14549810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17916 total energy-change (2. order) : 0.6886599E+00 (-0.3839480E-01) number of electron 674.0000009 magnetization 11.5862162 augmentation part 199.8258931 magnetization 9.4016106 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.664224 electrons x Angstroem Tr[quadrupol] -14421.318009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012907 eV added-field ion interaction -15.501209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87409E+00 rms(broyden)= 0.87404E+00 rms(prec ) = 0.92472E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6239 3.1293 3.1293 1.2302 1.2302 1.4796 1.2856 1.1030 1.1030 0.7301 0.7301 0.6654 0.6654 0.5982 0.5982 0.6022 0.6022 0.4454 0.4454 0.5260 0.5260 0.3959 0.3959 0.4232 0.0468 0.0554 0.3287 0.3287 0.1121 0.2791 0.2791 0.2499 0.2499 0.2166 0.2166 0.1486 0.1514 0.1600 0.1600 0.1898 0.1898 0.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.13816526 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402881.66019598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.75160046 PAW double counting = 61800.83773664 -60176.98709201 entropy T*S EENTRO = -0.01385682 eigenvalues EBANDS = -2279.73612224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.46215004 eV energy without entropy = -409.44829322 energy(sigma->0) = -409.45753110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16833 total energy-change (2. order) :-0.4352058E+00 (-0.3866654E-02) number of electron 674.0000009 magnetization 11.5754889 augmentation part 199.8391062 magnetization 9.3037696 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.635837 electrons x Angstroem Tr[quadrupol] -14420.617569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011827 eV added-field ion interaction -20.529996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86106E+00 rms(broyden)= 0.86106E+00 rms(prec ) = 0.91302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6340 3.4769 3.4769 1.2689 1.2689 1.4816 1.2420 1.1415 1.1415 0.6966 0.6966 0.6499 0.6499 0.5987 0.5987 0.6152 0.6152 0.4465 0.4465 0.5430 0.5430 0.4863 0.3932 0.3932 0.0151 0.0486 0.3264 0.3264 0.2964 0.2964 0.2508 0.2508 0.2185 0.2185 0.1403 0.1403 0.2174 0.1967 0.1604 0.1604 0.1773 0.1536 0.1623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.11045831 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402868.37756166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.33685219 PAW double counting = 61802.47632973 -60178.55426669 entropy T*S EENTRO = -0.01640214 eigenvalues EBANDS = -2288.08038022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.89735583 eV energy without entropy = -409.88095369 energy(sigma->0) = -409.89188845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10871 total energy-change (2. order) : 0.3435384E-01 (-0.3449900E-04) number of electron 674.0000009 magnetization 11.3791942 augmentation part 199.8387593 magnetization 9.1149490 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.637740 electrons x Angstroem Tr[quadrupol] -14420.614583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011898 eV added-field ion interaction -22.494204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86124E+00 rms(broyden)= 0.86124E+00 rms(prec ) = 0.91318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6319 3.5757 3.5757 1.2667 1.2667 1.4846 1.1654 1.1654 0.7623 0.7623 1.0929 0.6340 0.6340 0.6079 0.6079 0.6687 0.6687 0.4442 0.4442 0.5443 0.5443 0.5104 0.3937 0.3937 0.0549 0.0549 0.0485 0.3398 0.3398 0.3037 0.3037 0.1273 0.2729 0.1394 0.2502 0.2310 0.2310 0.2251 0.1541 0.1609 0.1659 0.1819 0.1819 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.14617937 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402868.50147808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37089957 PAW double counting = 61802.33502220 -60178.41002211 entropy T*S EENTRO = -0.01634457 eigenvalues EBANDS = -2285.99487302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.86300200 eV energy without entropy = -409.84665742 energy(sigma->0) = -409.85755380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12761 total energy-change (2. order) :-0.2208925E+00 (-0.1021515E-02) number of electron 674.0000009 magnetization 11.2243328 augmentation part 199.8358904 magnetization 9.0597408 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.639407 electrons x Angstroem Tr[quadrupol] -14420.647529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011961 eV added-field ion interaction -24.460766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85795E+00 rms(broyden)= 0.85795E+00 rms(prec ) = 0.90996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6195 3.9871 3.2274 1.2763 1.2763 1.4064 1.1873 1.1873 1.0827 0.6380 0.6380 0.6088 0.6088 0.6608 0.6608 0.5584 0.5584 0.4263 0.4263 0.5424 0.5424 0.4965 0.4281 0.4281 0.0230 0.0479 0.3860 0.3860 0.1112 0.1112 0.3247 0.3247 0.2842 0.2842 0.2475 0.2308 0.2308 0.2184 0.1972 0.1972 0.1815 0.1519 0.1519 0.1531 0.1621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.17955477 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402869.50607474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.21932637 PAW double counting = 61802.61256896 -60178.69861145 entropy T*S EENTRO = -0.01554166 eigenvalues EBANDS = -2283.08273138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.08389448 eV energy without entropy = -410.06835282 energy(sigma->0) = -410.07871393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10538 total energy-change (2. order) :-0.2051428E-01 (-0.3802154E-04) number of electron 674.0000009 magnetization 7.0407200 augmentation part 199.8365790 magnetization 4.9401279 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.643944 electrons x Angstroem Tr[quadrupol] -14420.708576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012131 eV added-field ion interaction -24.634335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85697E+00 rms(broyden)= 0.85697E+00 rms(prec ) = 0.90898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5595 1.8210 1.8210 1.2080 1.2080 1.5257 0.7592 0.7592 1.1055 0.9402 0.9402 0.8206 0.8206 0.6266 0.6266 0.7856 0.5458 0.4834 0.4834 0.3040 0.3040 0.4282 0.3606 0.3606 0.0569 0.0586 0.3311 0.3311 0.1093 0.2871 0.2680 0.1273 0.2549 0.2338 0.2194 0.2008 0.2008 0.1569 0.1535 0.1654 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.00581572 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402870.52178332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.19790110 PAW double counting = 61802.83107280 -60178.93353376 entropy T*S EENTRO = -0.01511656 eigenvalues EBANDS = -2281.87637939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.10440876 eV energy without entropy = -410.08929220 energy(sigma->0) = -410.09936990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.5898627E+00 (-0.4695197E-01) number of electron 674.0000009 magnetization 6.5164591 augmentation part 199.8369138 magnetization 6.0301209 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.751461 electrons x Angstroem Tr[quadrupol] -14423.002842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016520 eV added-field ion interaction -24.263286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82460E+00 rms(broyden)= 0.82460E+00 rms(prec ) = 0.87272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5578 1.8081 1.8081 1.5315 1.2158 1.2158 0.7838 0.7838 1.1277 0.9471 0.9471 0.7875 0.7875 0.8058 0.6243 0.6243 0.5179 0.5179 0.5416 0.4563 0.3180 0.3180 0.0493 0.0618 0.3711 0.3466 0.3466 0.3270 0.3270 0.1050 0.2805 0.2681 0.1542 0.1542 0.1554 0.1611 0.2523 0.2378 0.2172 0.1861 0.1995 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.37247524 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402916.57978125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.48355238 PAW double counting = 61773.69846268 -60150.31149466 entropy T*S EENTRO = 0.00790831 eigenvalues EBANDS = -2235.39328336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.51454601 eV energy without entropy = -409.52245432 energy(sigma->0) = -409.51718212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17802 total energy-change (2. order) :-0.3897653E+00 (-0.6392982E-02) number of electron 674.0000009 magnetization 5.9918479 augmentation part 199.8591616 magnetization 5.5858206 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.702934 electrons x Angstroem Tr[quadrupol] -14422.632320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014455 eV added-field ion interaction -20.599154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80590E+00 rms(broyden)= 0.80589E+00 rms(prec ) = 0.85742E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5636 1.8973 1.8973 1.5472 1.2047 1.2047 0.7959 0.7959 0.9835 0.9835 0.9615 0.9615 0.7865 0.7865 0.5854 0.5854 0.6253 0.6253 0.5458 0.2987 0.2987 0.4521 0.4186 0.4186 0.3605 0.3605 0.0464 0.0644 0.3129 0.3129 0.1058 0.1267 0.2740 0.2832 0.2474 0.2474 0.2117 0.2031 0.1915 0.1886 0.1546 0.1576 0.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.03867194 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402904.01203273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.19063678 PAW double counting = 61769.56775312 -60146.12574226 entropy T*S EENTRO = 0.00545818 eigenvalues EBANDS = -2251.77667104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.90431135 eV energy without entropy = -409.90976953 energy(sigma->0) = -409.90613074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16753 total energy-change (2. order) :-0.1563404E+00 (-0.2032474E-02) number of electron 674.0000009 magnetization 5.2922146 augmentation part 199.8642964 magnetization 5.0105329 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.670367 electrons x Angstroem Tr[quadrupol] -14422.239301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013147 eV added-field ion interaction -17.644680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79526E+00 rms(broyden)= 0.79526E+00 rms(prec ) = 0.84603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5760 2.0139 2.0139 1.5735 1.1630 1.1630 0.8377 0.8377 1.0657 1.0657 1.0044 1.0044 0.6766 0.6766 0.7500 0.7500 0.7508 0.5585 0.5585 0.5456 0.4595 0.2943 0.2943 0.0477 0.0634 0.4011 0.3538 0.3538 0.3478 0.3478 0.1049 0.2785 0.2660 0.2660 0.2483 0.1410 0.2331 0.1498 0.1564 0.1608 0.2039 0.2039 0.1971 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.99445508 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402893.03623247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.03102887 PAW double counting = 61759.79730188 -60136.31103045 entropy T*S EENTRO = 0.00845687 eigenvalues EBANDS = -2265.75224620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.06065176 eV energy without entropy = -410.06910864 energy(sigma->0) = -410.06347072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16853 total energy-change (2. order) :-0.4209956E+00 (-0.8019102E-02) number of electron 674.0000009 magnetization 4.3678087 augmentation part 199.8638407 magnetization 4.2467169 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.654571 electrons x Angstroem Tr[quadrupol] -14421.924956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012535 eV added-field ion interaction -17.228926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77353E+00 rms(broyden)= 0.77353E+00 rms(prec ) = 0.82353E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5812 2.1857 2.1857 1.5761 1.0895 1.0895 0.8612 0.8612 0.6438 0.6438 0.9662 0.9662 0.9288 0.9288 0.8708 0.8708 0.8002 0.8002 0.5203 0.5203 0.5269 0.4910 0.2997 0.2997 0.0488 0.0595 0.3732 0.3505 0.3505 0.3321 0.3321 0.1046 0.2804 0.2726 0.2484 0.2484 0.2333 0.1552 0.1552 0.1554 0.1631 0.2122 0.1992 0.1853 0.1853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.41082102 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402886.04333809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.74455804 PAW double counting = 61749.20231782 -60125.67743332 entropy T*S EENTRO = 0.01246562 eigenvalues EBANDS = -2273.33865310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.48164737 eV energy without entropy = -410.49411299 energy(sigma->0) = -410.48580258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16589 total energy-change (2. order) : 0.5481934E+00 (-0.8567710E-02) number of electron 674.0000009 magnetization 6.9744098 augmentation part 199.8751894 magnetization 7.0167755 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.640358 electrons x Angstroem Tr[quadrupol] -14421.623510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011996 eV added-field ion interaction -16.854814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77609E+00 rms(broyden)= 0.77609E+00 rms(prec ) = 0.82676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5527 1.8281 1.8281 1.5698 1.1299 1.1299 1.0747 0.9905 0.9905 0.7014 0.7014 0.9600 0.7882 0.5029 0.5029 0.6095 0.6095 0.4067 0.4067 0.4473 0.4290 0.4290 0.4041 0.0654 0.3268 0.3268 0.0997 0.2682 0.2682 0.1229 0.2601 0.2601 0.2531 0.1404 0.1549 0.1549 0.1767 0.1767 0.2000 0.2000 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.78547095 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402877.38910688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.01893275 PAW double counting = 61734.32034852 -60110.76155441 entropy T*S EENTRO = 0.01621434 eigenvalues EBANDS = -2282.13137392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.93345400 eV energy without entropy = -409.94966834 energy(sigma->0) = -409.93885878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.4422560E+01 (-0.1030756E+01) number of electron 674.0000009 magnetization 5.1139288 augmentation part 200.2533135 magnetization 3.8795598 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.405628 electrons x Angstroem Tr[quadrupol] -14420.023358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004813 eV added-field ion interaction -7.045795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79041E+00 rms(broyden)= 0.78922E+00 rms(prec ) = 0.83958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5604 1.8542 1.8542 1.5695 1.2924 1.2924 0.8091 0.8091 0.9982 0.9982 1.0460 0.9661 0.7807 0.6373 0.6373 0.4524 0.4524 0.4082 0.4082 0.4783 0.4398 0.4398 0.3998 0.0535 0.3299 0.3299 0.0955 0.1079 0.3032 0.3032 0.2502 0.2502 0.2554 0.2554 0.1466 0.1560 0.1560 0.1642 0.1866 0.1971 0.1971 0.2147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.60167297 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402835.69204834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.40718497 PAW double counting = 61790.15934919 -60166.74926045 entropy T*S EENTRO = 0.01021171 eigenvalues EBANDS = -2335.30073877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35601408 eV energy without entropy = -414.36622579 energy(sigma->0) = -414.35941799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17901 total energy-change (2. order) :-0.4332650E-01 (-0.2403200E-01) number of electron 674.0000009 magnetization 3.4597200 augmentation part 200.2257558 magnetization 2.4837483 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.548925 electrons x Angstroem Tr[quadrupol] -14421.223334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008815 eV added-field ion interaction -11.172671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67178E+00 rms(broyden)= 0.67172E+00 rms(prec ) = 0.70257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5708 1.8945 1.8945 1.5304 1.5304 1.5417 0.8465 0.8465 1.0198 1.0198 1.0590 0.9682 0.7872 0.6447 0.6447 0.4445 0.4445 0.5226 0.5226 0.4225 0.4225 0.0347 0.4153 0.3918 0.0871 0.3147 0.3147 0.3286 0.3211 0.1272 0.1272 0.2509 0.2509 0.2621 0.2501 0.1566 0.1566 0.1643 0.2241 0.2016 0.2016 0.1876 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.47079561 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402866.75600594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17971621 PAW double counting = 61771.04295970 -60147.83415843 entropy T*S EENTRO = 0.01235358 eigenvalues EBANDS = -2299.72261597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.39934058 eV energy without entropy = -414.41169417 energy(sigma->0) = -414.40345844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17727 total energy-change (2. order) : 0.2412852E+00 (-0.5032853E-02) number of electron 674.0000009 magnetization 2.5244052 augmentation part 200.2071302 magnetization 1.8450624 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.694493 electrons x Angstroem Tr[quadrupol] -14422.550646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014110 eV added-field ion interaction -16.207619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60384E+00 rms(broyden)= 0.60383E+00 rms(prec ) = 0.62534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5757 2.0313 2.0313 1.5800 1.5800 1.5228 0.8747 0.8747 0.9875 0.9875 1.0641 0.9917 0.6800 0.6800 0.6966 0.5705 0.5705 0.4571 0.4571 0.4226 0.4226 0.0409 0.4120 0.4120 0.0913 0.3030 0.3030 0.3319 0.3166 0.2726 0.2726 0.1296 0.1296 0.2672 0.2514 0.2295 0.2295 0.1566 0.1566 0.1772 0.1772 0.2213 0.1948 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.43055181 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402901.31229575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32540504 PAW double counting = 61755.03809162 -60132.07499471 entropy T*S EENTRO = 0.00862442 eigenvalues EBANDS = -2259.78105251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.15805543 eV energy without entropy = -414.16667985 energy(sigma->0) = -414.16093023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17866 total energy-change (2. order) :-0.4257396E+00 (-0.1218707E-01) number of electron 674.0000009 magnetization 2.6265471 augmentation part 199.4121416 magnetization 2.4661271 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.909591 electrons x Angstroem Tr[quadrupol] -14425.114476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024204 eV added-field ion interaction -21.227426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90208E+00 rms(broyden)= 0.90042E+00 rms(prec ) = 0.10312E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5954 2.0841 2.0841 1.5640 1.5640 1.8140 1.5553 1.0142 1.0142 0.8677 0.8677 0.9535 0.9535 0.7217 0.5921 0.5921 0.5904 0.5904 0.5282 0.0027 0.4127 0.4127 0.4154 0.3201 0.3201 0.0615 0.3598 0.3598 0.0916 0.2712 0.2712 0.1230 0.2906 0.2783 0.2783 0.2492 0.2446 0.1553 0.1606 0.1805 0.1805 0.1934 0.1934 0.2101 0.2101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.40065141 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402958.00127490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35688281 PAW double counting = 61753.25804810 -60130.62873062 entropy T*S EENTRO = 0.03091590 eigenvalues EBANDS = -2198.20790243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58379507 eV energy without entropy = -414.61471097 energy(sigma->0) = -414.59410037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16474 total energy-change (2. order) : 0.3212028E+00 (-0.4988770E-02) number of electron 674.0000009 magnetization 3.9720997 augmentation part 199.4116959 magnetization 3.8132260 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.918397 electrons x Angstroem Tr[quadrupol] -14425.201256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024675 eV added-field ion interaction -21.432923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89862E+00 rms(broyden)= 0.89855E+00 rms(prec ) = 0.10304E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5808 1.7474 1.7474 1.7951 1.2723 1.2723 1.1326 1.1326 0.9820 0.9820 0.7775 0.7775 0.7286 0.7286 0.7265 0.7265 0.6514 0.3516 0.3516 0.4471 0.3713 0.3713 0.3797 0.3797 0.0579 0.3481 0.2369 0.2369 0.0881 0.2849 0.2736 0.2736 0.1191 0.2387 0.2112 0.1622 0.1622 0.1919 0.1871 0.1604 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.19468314 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402959.98390579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67785048 PAW double counting = 61761.02914528 -60138.51678375 entropy T*S EENTRO = 0.03135845 eigenvalues EBANDS = -2195.90255477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.26259230 eV energy without entropy = -414.29395075 energy(sigma->0) = -414.27304512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.3736914E+00 (-0.1484815E-01) number of electron 674.0000009 magnetization 4.7782282 augmentation part 200.2280732 magnetization 4.1086748 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.651647 electrons x Angstroem Tr[quadrupol] -14421.500851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012423 eV added-field ion interaction -32.706076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56289E+00 rms(broyden)= 0.56041E+00 rms(prec ) = 0.60072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5775 1.8363 1.7528 1.7528 1.2874 1.2874 0.7756 0.7756 1.1146 1.1146 0.9926 0.7144 0.7144 0.8524 0.8524 0.7215 0.7215 0.3743 0.3743 0.4449 0.4270 0.4270 0.0585 0.3237 0.3237 0.3430 0.3430 0.0945 0.2255 0.2255 0.2965 0.2733 0.2733 0.1191 0.2452 0.1521 0.1521 0.2132 0.1918 0.1864 0.1576 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.93378262 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402883.37553326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.42597065 PAW double counting = 61806.91298090 -60184.50005057 entropy T*S EENTRO = 0.00652086 eigenvalues EBANDS = -2260.50018672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.88890088 eV energy without entropy = -413.89542174 energy(sigma->0) = -413.89107450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17855 total energy-change (2. order) :-0.4829599E+00 (-0.4463969E-02) number of electron 674.0000009 magnetization 6.4345259 augmentation part 200.2207898 magnetization 5.6324754 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.659872 electrons x Angstroem Tr[quadrupol] -14421.839405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012738 eV added-field ion interaction -25.243650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52805E+00 rms(broyden)= 0.52794E+00 rms(prec ) = 0.56696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5978 2.6248 1.6525 1.6525 1.2913 1.2913 1.3231 1.3231 1.0729 0.8058 0.8058 0.8271 0.8271 0.6945 0.6945 0.7326 0.7326 0.4947 0.4947 0.3935 0.3935 0.4365 0.3444 0.3444 0.0612 0.3456 0.3456 0.1340 0.1340 0.1054 0.2927 0.2713 0.2713 0.1481 0.1481 0.2439 0.1561 0.2114 0.2114 0.1840 0.1840 0.1921 0.2151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.39589284 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402878.07739047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.88012074 PAW double counting = 61824.11391169 -60201.75067400 entropy T*S EENTRO = 0.00988062 eigenvalues EBANDS = -2273.15121684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.37186078 eV energy without entropy = -414.38174140 energy(sigma->0) = -414.37515432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17722 total energy-change (2. order) :-0.3056555E+00 (-0.3249986E-02) number of electron 674.0000009 magnetization 6.8081632 augmentation part 200.2094285 magnetization 5.7797092 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.646894 electrons x Angstroem Tr[quadrupol] -14421.901393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012242 eV added-field ion interaction -20.887019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48716E+00 rms(broyden)= 0.48716E+00 rms(prec ) = 0.52904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6032 3.1145 1.6448 1.6448 1.3040 1.3040 1.5304 1.1506 0.7857 0.7857 0.8595 0.8595 0.8069 0.8069 0.8142 0.6788 0.6788 0.5333 0.5333 0.4063 0.4063 0.1413 0.1413 0.4397 0.3432 0.3432 0.0619 0.3508 0.3405 0.3405 0.1071 0.2896 0.2681 0.2681 0.1454 0.1454 0.1585 0.2380 0.1817 0.1817 0.1898 0.1898 0.2070 0.2158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.75302001 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402872.63732965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44024560 PAW double counting = 61863.31538670 -60241.23860010 entropy T*S EENTRO = 0.01513461 eigenvalues EBANDS = -2282.53298807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.67751627 eV energy without entropy = -414.69265087 energy(sigma->0) = -414.68256114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16281 total energy-change (2. order) :-0.2419369E+00 (-0.1055267E-02) number of electron 674.0000009 magnetization 6.0212478 augmentation part 200.2052009 magnetization 4.9460305 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.636560 electrons x Angstroem Tr[quadrupol] -14421.639159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011854 eV added-field ion interaction -18.654107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44095E+00 rms(broyden)= 0.44095E+00 rms(prec ) = 0.47502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6197 3.2090 1.7401 1.7401 1.3297 1.3297 1.5106 1.2538 0.8936 0.8936 0.8925 0.8925 0.8875 0.6732 0.6732 0.7628 0.7628 0.6257 0.6257 0.5450 0.4036 0.4036 0.4294 0.0617 0.3291 0.3291 0.3490 0.3490 0.1548 0.1548 0.3107 0.1265 0.1265 0.1241 0.2759 0.2759 0.2567 0.1566 0.2341 0.1811 0.1811 0.1897 0.2078 0.2078 0.2078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.98632044 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402865.58719001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09389221 PAW double counting = 61868.38377273 -60246.45813963 entropy T*S EENTRO = 0.01619853 eigenvalues EBANDS = -2291.56192213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91945320 eV energy without entropy = -414.93565172 energy(sigma->0) = -414.92485271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17020 total energy-change (2. order) :-0.4882172E+00 (-0.1778503E-02) number of electron 674.0000009 magnetization 5.2740276 augmentation part 200.2104186 magnetization 4.2843551 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.614076 electrons x Angstroem Tr[quadrupol] -14420.533913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011032 eV added-field ion interaction -25.323885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34549E+00 rms(broyden)= 0.34548E+00 rms(prec ) = 0.36719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6055 2.5441 1.6168 1.6168 1.6981 1.6981 1.2653 1.1506 0.8558 0.8558 0.8882 0.8882 0.7769 0.5656 0.5656 0.6708 0.5504 0.4060 0.4060 0.4826 0.1668 0.1668 0.3574 0.3574 0.3778 0.0661 0.0926 0.0926 0.3273 0.3039 0.3039 0.2619 0.2619 0.1546 0.1641 0.1862 0.1862 0.2093 0.2093 0.2366 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.31736442 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402843.90558872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48342371 PAW double counting = 61856.76445495 -60234.97578889 entropy T*S EENTRO = 0.01505481 eigenvalues EBANDS = -2306.31420532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40767038 eV energy without entropy = -415.42272519 energy(sigma->0) = -415.41268865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17612 total energy-change (2. order) :-0.3558365E+00 (-0.3623183E-02) number of electron 674.0000009 magnetization 4.2630648 augmentation part 200.2104881 magnetization 3.3541484 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.613179 electrons x Angstroem Tr[quadrupol] -14420.256419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011000 eV added-field ion interaction -16.139456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25669E+00 rms(broyden)= 0.25668E+00 rms(prec ) = 0.26180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6059 2.5503 1.7318 1.7318 1.5729 1.5729 1.3295 1.1426 0.9946 0.9946 0.8383 0.8383 0.5909 0.5909 0.6989 0.6989 0.5501 0.4011 0.4011 0.4818 0.3884 0.3884 0.1832 0.1832 0.0658 0.0883 0.0883 0.3633 0.3633 0.3248 0.2861 0.2861 0.3039 0.1510 0.1616 0.2497 0.2497 0.2281 0.1775 0.1917 0.2061 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.50182631 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402832.79202103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09222440 PAW double counting = 61829.27700864 -60207.47306669 entropy T*S EENTRO = 0.01176202 eigenvalues EBANDS = -2326.58885513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76350685 eV energy without entropy = -415.77526886 energy(sigma->0) = -415.76742752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17030 total energy-change (2. order) :-0.2885409E+00 (-0.1677132E-02) number of electron 674.0000009 magnetization 3.0996709 augmentation part 200.2143273 magnetization 2.3364580 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.630795 electrons x Angstroem Tr[quadrupol] -14419.953384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011641 eV added-field ion interaction -26.013333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19932E+00 rms(broyden)= 0.19932E+00 rms(prec ) = 0.20592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6082 2.5300 1.5353 1.5353 1.6171 1.6171 1.3238 1.2287 1.2287 1.0963 0.8089 0.8089 0.6534 0.6534 0.7320 0.7320 0.4204 0.4204 0.5948 0.4939 0.4136 0.4136 0.0584 0.1717 0.1717 0.0953 0.0953 0.3840 0.3599 0.3170 0.3170 0.3246 0.2893 0.2893 0.2633 0.1517 0.1628 0.1748 0.1865 0.2256 0.2050 0.2050 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.62730823 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402829.02685380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74326413 PAW double counting = 61823.63964866 -60201.92873693 entropy T*S EENTRO = 0.00802754 eigenvalues EBANDS = -2320.32232018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05204770 eV energy without entropy = -416.06007524 energy(sigma->0) = -416.05472355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17129 total energy-change (2. order) :-0.1745770E+00 (-0.3446819E-02) number of electron 674.0000009 magnetization 2.6772316 augmentation part 200.2139788 magnetization 2.0899288 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.645950 electrons x Angstroem Tr[quadrupol] -14419.619080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012207 eV added-field ion interaction -30.492858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13805E+00 rms(broyden)= 0.13805E+00 rms(prec ) = 0.14631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6260 2.6831 1.8949 1.8949 1.7140 1.2952 1.2952 1.2483 1.2242 0.8474 0.8474 0.9810 0.8698 0.8698 0.6381 0.6381 0.4731 0.4731 0.6343 0.5001 0.4210 0.4210 0.4544 0.0536 0.1655 0.1655 0.0971 0.0971 0.3234 0.3234 0.3385 0.3385 0.3240 0.1450 0.2860 0.2860 0.1615 0.2627 0.1734 0.1868 0.2034 0.2034 0.2256 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.14721671 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402821.96034739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51716198 PAW double counting = 61811.23607702 -60189.53776009 entropy T*S EENTRO = 0.00498509 eigenvalues EBANDS = -2322.84157265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22662469 eV energy without entropy = -416.23160977 energy(sigma->0) = -416.22828638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16928 total energy-change (2. order) :-0.6508507E-01 (-0.1706165E-02) number of electron 674.0000009 magnetization 2.5918813 augmentation part 200.1942883 magnetization 2.0674718 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.694269 electrons x Angstroem Tr[quadrupol] -14419.628449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014101 eV added-field ion interaction -34.845235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12655E+00 rms(broyden)= 0.12654E+00 rms(prec ) = 0.13019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6323 2.6111 2.0023 2.0023 1.7784 1.3491 1.3491 1.4219 0.9276 0.9276 1.1193 0.9137 0.8962 0.8962 0.6136 0.6136 0.6396 0.4750 0.4750 0.5361 0.4894 0.4209 0.4209 0.0486 0.1636 0.1636 0.0959 0.0959 0.3810 0.3810 0.1443 0.3353 0.2966 0.2966 0.3203 0.2864 0.2864 0.1616 0.1712 0.1865 0.2026 0.2026 0.2281 0.2556 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.79294564 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402824.63090082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33951855 PAW double counting = 61815.11424184 -60193.57491809 entropy T*S EENTRO = 0.00376519 eigenvalues EBANDS = -2315.54397672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29170976 eV energy without entropy = -416.29547496 energy(sigma->0) = -416.29296483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15677 total energy-change (2. order) :-0.9960520E-02 (-0.6120882E-03) number of electron 674.0000009 magnetization 2.0878913 augmentation part 200.1753346 magnetization 1.5795040 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.714092 electrons x Angstroem Tr[quadrupol] -14419.692836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014918 eV added-field ion interaction -33.709595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13605E+00 rms(broyden)= 0.13605E+00 rms(prec ) = 0.14025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5980 2.4258 1.5505 1.5505 1.6298 1.6298 1.1041 1.1041 0.9672 0.9672 0.8255 0.8255 0.5947 0.5947 0.6533 0.6533 0.6055 0.6055 0.0532 0.4104 0.4104 0.1669 0.1669 0.0880 0.1140 0.3526 0.3526 0.3620 0.3279 0.3279 0.1604 0.1647 0.1776 0.1951 0.1951 0.3152 0.2484 0.2484 0.2488 0.2769 0.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.92776899 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402825.82138538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28165988 PAW double counting = 61816.63696094 -60195.14880734 entropy T*S EENTRO = 0.00383996 eigenvalues EBANDS = -2315.38932198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30167028 eV energy without entropy = -416.30551024 energy(sigma->0) = -416.30295027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15637 total energy-change (2. order) :-0.5305288E-01 (-0.5955079E-03) number of electron 674.0000009 magnetization 1.6420346 augmentation part 200.1748586 magnetization 1.2203462 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.702671 electrons x Angstroem Tr[quadrupol] -14419.437232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014444 eV added-field ion interaction -31.073941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14170E+00 rms(broyden)= 0.14170E+00 rms(prec ) = 0.14824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6031 2.8467 1.5273 1.5273 1.6322 1.6322 1.1031 1.1031 0.9556 0.9556 0.8055 0.8055 0.8305 0.5901 0.5901 0.6409 0.6409 0.6023 0.0537 0.4020 0.4020 0.1700 0.1700 0.0869 0.3512 0.3512 0.1122 0.3726 0.3545 0.3545 0.1608 0.1608 0.1767 0.1950 0.1950 0.3136 0.2814 0.2814 0.2557 0.2557 0.2381 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.56389578 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402819.72656215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23078122 PAW double counting = 61807.69259502 -60186.12963693 entropy T*S EENTRO = 0.00320943 eigenvalues EBANDS = -2324.19662019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35472317 eV energy without entropy = -416.35793260 energy(sigma->0) = -416.35579298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14250 total energy-change (2. order) : 0.9351134E-03 (-0.3139162E-03) number of electron 674.0000009 magnetization 1.1468978 augmentation part 200.1761991 magnetization 0.7921731 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.707352 electrons x Angstroem Tr[quadrupol] -14419.370570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014638 eV added-field ion interaction -31.280952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13864E+00 rms(broyden)= 0.13864E+00 rms(prec ) = 0.14484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6308 4.0917 1.5083 1.5083 1.5859 1.5859 1.0835 1.0835 0.9748 0.9748 0.9886 0.6177 0.6177 0.7584 0.7584 0.6756 0.6756 0.6588 0.4567 0.4188 0.4188 0.0489 0.0858 0.1731 0.1731 0.3388 0.3388 0.3736 0.3486 0.3486 0.1213 0.3074 0.2873 0.1598 0.1727 0.1877 0.1877 0.2615 0.2615 0.2344 0.2344 0.2200 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.35669231 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402817.88514427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21172307 PAW double counting = 61806.09182488 -60184.54482056 entropy T*S EENTRO = 0.00405335 eigenvalues EBANDS = -2325.79573147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35378805 eV energy without entropy = -416.35784140 energy(sigma->0) = -416.35513917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13601 total energy-change (2. order) :-0.1009900E+00 (-0.2320022E-03) number of electron 674.0000009 magnetization 0.9140024 augmentation part 200.1806826 magnetization 0.6530663 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.703797 electrons x Angstroem Tr[quadrupol] -14419.149624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014491 eV added-field ion interaction -31.123754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13314E+00 rms(broyden)= 0.13314E+00 rms(prec ) = 0.13885E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6483 4.7279 1.4796 1.4796 1.5586 1.5586 1.1928 1.0617 1.0617 0.9961 0.9961 0.7886 0.7886 0.5920 0.5920 0.8009 0.6471 0.6471 0.6355 0.0495 0.4456 0.3975 0.3975 0.1739 0.1739 0.0864 0.3552 0.3552 0.3800 0.1139 0.3490 0.3142 0.3030 0.1579 0.1579 0.2817 0.2725 0.2431 0.2431 0.2484 0.1753 0.1949 0.1949 0.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.51403616 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402813.42668241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08758570 PAW double counting = 61805.22796232 -60183.68893366 entropy T*S EENTRO = 0.00558200 eigenvalues EBANDS = -2330.38194285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45477809 eV energy without entropy = -416.46036009 energy(sigma->0) = -416.45663876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12858 total energy-change (2. order) :-0.1161178E+00 (-0.1695521E-03) number of electron 674.0000009 magnetization 0.8207457 augmentation part 200.1712904 magnetization 0.6018443 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.699888 electrons x Angstroem Tr[quadrupol] -14419.147402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014330 eV added-field ion interaction -26.774500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12750E+00 rms(broyden)= 0.12750E+00 rms(prec ) = 0.13275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6633 5.0316 1.6571 1.6571 1.4434 1.4434 1.2205 1.2205 1.1026 1.1026 0.8559 0.8559 0.8923 0.8923 0.5773 0.5773 0.6662 0.6662 0.6267 0.4280 0.4280 0.4636 0.1743 0.1743 0.0690 0.0764 0.3597 0.3597 0.3858 0.1240 0.1581 0.1749 0.1749 0.1907 0.1907 0.2013 0.2363 0.2363 0.2563 0.2563 0.2803 0.3383 0.3275 0.3184 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.86345102 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402809.78081265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95230184 PAW double counting = 61808.13381736 -60186.60667670 entropy T*S EENTRO = 0.00560850 eigenvalues EBANDS = -2338.34619992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57089590 eV energy without entropy = -416.57650440 energy(sigma->0) = -416.57276540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12965 total energy-change (2. order) :-0.1523059E+00 (-0.2565637E-03) number of electron 674.0000009 magnetization 0.9125869 augmentation part 199.9622621 magnetization 0.2828574 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.698177 electrons x Angstroem Tr[quadrupol] -14419.021701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014260 eV added-field ion interaction -24.625937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31170E+00 rms(broyden)= 0.31104E+00 rms(prec ) = 0.34492E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6613 5.2624 1.5898 1.5898 1.5332 1.0735 1.0735 1.2232 0.9867 0.9867 0.7929 0.6785 0.6785 0.5677 0.5677 0.6905 0.6288 0.6288 0.2735 0.2735 0.0231 0.4194 0.4194 0.0829 0.0829 0.4280 0.3651 0.3651 0.1744 0.1660 0.1683 0.2016 0.2016 0.3327 0.3237 0.3027 0.2695 0.2695 0.2364 0.2724 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.01208461 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402806.93730771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79920534 PAW double counting = 61811.88262432 -60190.35853648 entropy T*S EENTRO = 0.00000084 eigenvalues EBANDS = -2343.32888736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72320179 eV energy without entropy = -416.72320263 energy(sigma->0) = -416.72320207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13220 total energy-change (2. order) :-0.9900156E-01 (-0.9446425E-03) number of electron 674.0000009 magnetization 0.9344164 augmentation part 199.7804541 magnetization -0.0877885 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.689357 electrons x Angstroem Tr[quadrupol] -14417.285829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013902 eV added-field ion interaction -53.109652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51734E+00 rms(broyden)= 0.51686E+00 rms(prec ) = 0.58031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6585 5.3818 1.6246 1.6246 1.5045 1.0435 1.0435 1.2223 0.9835 0.9835 0.7736 0.7736 0.6714 0.6714 0.5735 0.5735 0.6303 0.6303 0.3300 0.3300 0.0112 0.4443 0.4443 0.0831 0.0831 0.3987 0.3601 0.3601 0.3543 0.3311 0.2884 0.2884 0.1657 0.1693 0.1693 0.1744 0.2007 0.3021 0.2315 0.2549 0.2549 0.2579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.52872691 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402803.33001349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74376003 PAW double counting = 61814.74557783 -60193.22409947 entropy T*S EENTRO = 0.01117726 eigenvalues EBANDS = -2318.50494708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82220335 eV energy without entropy = -416.83338060 energy(sigma->0) = -416.82592910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10951 total energy-change (2. order) : 0.2628554E-01 (-0.1116031E-03) number of electron 674.0000009 magnetization 0.9237350 augmentation part 199.7815303 magnetization -0.1019767 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.691925 electrons x Angstroem Tr[quadrupol] -14416.520627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014006 eV added-field ion interaction -67.758615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51387E+00 rms(broyden)= 0.51385E+00 rms(prec ) = 0.57832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6824 6.2453 1.6236 1.6236 1.5411 1.1419 1.1419 1.2031 0.9879 0.9286 0.8240 0.8240 0.6061 0.6061 0.6967 0.6967 0.6355 0.6355 0.0167 0.3348 0.3348 0.5187 0.5187 0.0800 0.0800 0.4100 0.2859 0.2859 0.1625 0.1662 0.1755 0.1755 0.2002 0.3603 0.3278 0.3278 0.2844 0.2844 0.3222 0.3019 0.2342 0.2565 0.2565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.87966038 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402802.59935315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76416965 PAW double counting = 61814.64743017 -60193.12623052 entropy T*S EENTRO = 0.01121578 eigenvalues EBANDS = -2304.58042476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79591781 eV energy without entropy = -416.80713359 energy(sigma->0) = -416.79965641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9397 total energy-change (2. order) :-0.2992008E-02 (-0.9878778E-05) number of electron 674.0000009 magnetization 0.8736393 augmentation part 199.7801232 magnetization -0.1529593 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.700826 electrons x Angstroem Tr[quadrupol] -14416.090597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014369 eV added-field ion interaction -76.994143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51662E+00 rms(broyden)= 0.51662E+00 rms(prec ) = 0.58252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6858 6.2196 1.6543 1.6543 1.5370 1.2035 1.1397 1.1397 0.8819 0.8819 0.9224 0.9224 0.9767 0.8575 0.6305 0.6305 0.6251 0.6251 0.6217 0.0101 0.0101 0.2539 0.2539 0.0967 0.3860 0.3860 0.3897 0.3897 0.4119 0.3590 0.3508 0.1625 0.1683 0.1776 0.1776 0.2070 0.2070 0.3239 0.2854 0.2854 0.2512 0.2579 0.2738 0.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1276.64377011 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402802.76441624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76239681 PAW double counting = 61814.55427106 -60193.03272518 entropy T*S EENTRO = 0.01123873 eigenvalues EBANDS = -2295.18105976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79890982 eV energy without entropy = -416.81014856 energy(sigma->0) = -416.80265607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9888 total energy-change (2. order) :-0.3352525E-02 (-0.6299939E-04) number of electron 674.0000009 magnetization 0.8693605 augmentation part 199.7768876 magnetization -0.1517105 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.712020 electrons x Angstroem Tr[quadrupol] -14415.990020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014831 eV added-field ion interaction -82.472737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52397E+00 rms(broyden)= 0.52397E+00 rms(prec ) = 0.58884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6736 6.2116 1.7324 1.7324 1.4878 1.1588 1.1588 1.1795 0.3317 0.9175 0.9175 0.8202 0.8202 0.9741 0.8569 0.6248 0.6248 0.6203 0.5888 0.5888 0.1003 0.1003 0.0221 0.4068 0.4068 0.3371 0.3371 0.0907 0.4057 0.3619 0.3619 0.1625 0.1703 0.1703 0.1842 0.1842 0.2806 0.2806 0.3233 0.2389 0.2389 0.2844 0.2844 0.2599 0.2983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1271.16471349 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402805.68996828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76517064 PAW double counting = 61814.42591656 -60192.90274573 entropy T*S EENTRO = 0.01135685 eigenvalues EBANDS = -2286.78432053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80226235 eV energy without entropy = -416.81361920 energy(sigma->0) = -416.80604796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11344 total energy-change (2. order) :-0.9086007E-02 (-0.7734274E-04) number of electron 674.0000009 magnetization 0.8598449 augmentation part 199.7741582 magnetization -0.1683381 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 -0.721226 electrons x Angstroem Tr[quadrupol] -14415.981325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015217 eV added-field ion interaction -85.690954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53268E+00 rms(broyden)= 0.53268E+00 rms(prec ) = 0.59584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6846 5.0129 1.8323 1.8323 1.3524 1.3524 1.0439 1.0439 1.0819 0.9909 0.9909 1.0096 0.6352 0.6352 0.6337 0.6337 0.5861 0.5861 0.2913 0.2913 0.0060 0.0348 0.4514 0.4514 0.4978 0.0888 0.4453 0.1647 0.1803 0.1735 0.1735 0.3449 0.3449 0.2278 0.2412 0.2495 0.2774 0.2774 0.3107 0.3107 0.2973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1267.94610965 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402808.53989685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75952737 PAW double counting = 61814.56102204 -60193.03659047 entropy T*S EENTRO = 0.01237678 eigenvalues EBANDS = -2280.72151151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81134835 eV energy without entropy = -416.82372513 energy(sigma->0) = -416.81547395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14573 total energy-change (2. order) : 0.4592244E-01 (-0.4266362E-03) number of electron 674.0000009 magnetization 0.9218964 augmentation part 199.7938117 magnetization 0.0114408 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 -0.729566 electrons x Angstroem Tr[quadrupol] -14415.946519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015571 eV added-field ion interaction -86.681807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50479E+00 rms(broyden)= 0.50477E+00 rms(prec ) = 0.56907E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6833 5.0496 1.8429 1.8429 1.3936 1.3936 1.0757 1.0757 1.0815 0.9935 0.9935 0.9931 0.6523 0.6523 0.6377 0.6377 0.5883 0.5883 0.5934 0.2961 0.2961 0.0141 0.0345 0.4508 0.4508 0.0889 0.4522 0.1636 0.1739 0.1739 0.1766 0.3246 0.3246 0.3291 0.3291 0.3064 0.3064 0.2688 0.2688 0.2283 0.2283 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1266.95490318 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402808.53623735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76419729 PAW double counting = 61813.80426612 -60192.28150444 entropy T*S EENTRO = 0.00884068 eigenvalues EBANDS = -2279.68750605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76542592 eV energy without entropy = -416.77426659 energy(sigma->0) = -416.76837281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 107) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13861 total energy-change (2. order) :-0.2358907E-01 (-0.1880777E-03) number of electron 674.0000009 magnetization 0.8229416 augmentation part 199.9113376 magnetization 0.0929443 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 -0.706903 electrons x Angstroem Tr[quadrupol] -14415.686543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014619 eV added-field ion interaction -83.989199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36294E+00 rms(broyden)= 0.36278E+00 rms(prec ) = 0.41088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6793 5.0154 1.7172 1.7172 1.4711 1.4711 1.0954 1.0954 1.0573 1.0573 1.0692 0.9856 0.6650 0.6650 0.6096 0.6096 0.6329 0.6329 0.6260 0.3108 0.3108 0.0174 0.4631 0.4631 0.4997 0.0489 0.0902 0.3325 0.3325 0.3506 0.1665 0.1665 0.1762 0.1801 0.3158 0.3013 0.3013 0.2811 0.2811 0.2261 0.2261 0.2482 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1269.64846306 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402801.01726391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72051936 PAW double counting = 61815.69022057 -60194.17160222 entropy T*S EENTRO = 0.00011818 eigenvalues EBANDS = -2289.86708467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78901498 eV energy without entropy = -416.78913317 energy(sigma->0) = -416.78905438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 108) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14095 total energy-change (2. order) :-0.5479064E-01 (-0.1228412E-03) number of electron 674.0000009 magnetization 0.7054147 augmentation part 200.1201983 magnetization 0.4461006 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.664179 electrons x Angstroem Tr[quadrupol] -14416.873838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012905 eV added-field ion interaction -51.169913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12794E+00 rms(broyden)= 0.12599E+00 rms(prec ) = 0.13911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6805 5.0062 1.5323 1.5323 1.5504 1.5504 1.1070 1.1070 1.1968 1.1968 1.0531 0.9876 0.7449 0.7449 0.6382 0.6382 0.6563 0.6563 0.5758 0.5758 0.4985 0.4985 0.0214 0.0457 0.2935 0.2935 0.0867 0.4096 0.3387 0.3387 0.1677 0.1677 0.1667 0.1761 0.2673 0.2673 0.3227 0.3087 0.3087 0.2992 0.2207 0.2207 0.2483 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.46946284 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402793.53376660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64869131 PAW double counting = 61818.31344200 -60196.80139899 entropy T*S EENTRO = -0.00029732 eigenvalues EBANDS = -2330.14755350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84380562 eV energy without entropy = -416.84350830 energy(sigma->0) = -416.84370652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 109) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12983 total energy-change (2. order) :-0.8288544E-01 (-0.1184556E-03) number of electron 674.0000009 magnetization 0.5391603 augmentation part 200.1515038 magnetization 0.3720134 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.651501 electrons x Angstroem Tr[quadrupol] -14417.568796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012417 eV added-field ion interaction -32.698749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10094E+00 rms(broyden)= 0.10067E+00 rms(prec ) = 0.10834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6936 4.9878 1.7282 1.7282 1.4598 1.4598 1.4057 1.0529 1.0529 1.1631 1.1631 1.0015 0.7606 0.7606 0.7895 0.7895 0.6236 0.6236 0.6271 0.6271 0.6182 0.5325 0.0255 0.0458 0.4398 0.4398 0.0838 0.2949 0.2949 0.3346 0.3346 0.1638 0.1638 0.1669 0.1831 0.1919 0.3098 0.3068 0.2303 0.2303 0.2805 0.2805 0.2583 0.2583 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.94111525 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402789.58445992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57368301 PAW double counting = 61822.21675206 -60200.72011161 entropy T*S EENTRO = 0.00134597 eigenvalues EBANDS = -2352.56263046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92669107 eV energy without entropy = -416.92803703 energy(sigma->0) = -416.92713972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 110) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13353 total energy-change (2. order) :-0.6480678E-01 (-0.7416038E-04) number of electron 674.0000009 magnetization 0.3336990 augmentation part 200.0937249 magnetization 0.0734381 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.662570 electrons x Angstroem Tr[quadrupol] -14416.373054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012843 eV added-field ion interaction -53.022772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13368E+00 rms(broyden)= 0.13362E+00 rms(prec ) = 0.15551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7020 4.5621 1.1055 1.1055 1.5610 1.5610 1.4969 1.4969 1.4254 1.4254 0.9549 0.8367 0.8367 0.8108 0.8108 0.6152 0.6152 0.0213 0.0316 0.5250 0.5250 0.5401 0.5179 0.0922 0.2783 0.2783 0.3972 0.3650 0.3650 0.1649 0.1716 0.1716 0.1968 0.3100 0.3100 0.3104 0.2799 0.2799 0.2321 0.2457 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.61666691 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402786.95196788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50488372 PAW double counting = 61824.16756300 -60202.68463936 entropy T*S EENTRO = -0.00172663 eigenvalues EBANDS = -2334.84989226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99149785 eV energy without entropy = -416.98977122 energy(sigma->0) = -416.99092230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 111) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15908 total energy-change (2. order) :-0.2571680E-01 (-0.3909151E-03) number of electron 674.0000009 magnetization 0.4317334 augmentation part 200.0788106 magnetization 0.1778607 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.647566 electrons x Angstroem Tr[quadrupol] -14415.707481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012268 eV added-field ion interaction -53.754140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13567E+00 rms(broyden)= 0.13564E+00 rms(prec ) = 0.17016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6999 4.7161 1.6087 1.6087 1.1102 1.1102 1.5812 1.4179 1.4179 1.4038 0.9558 0.8663 0.8663 0.7991 0.7991 0.6220 0.6220 0.0207 0.0325 0.5504 0.5504 0.5072 0.5072 0.0905 0.2975 0.2975 0.3798 0.3664 0.3664 0.1662 0.1706 0.1749 0.1938 0.2201 0.3252 0.3252 0.3132 0.2832 0.2801 0.2801 0.2456 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.88587335 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402776.21398357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46785027 PAW double counting = 61832.15889683 -60210.70188534 entropy T*S EENTRO = -0.00255038 eigenvalues EBANDS = -2344.81903045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01721465 eV energy without entropy = -417.01466426 energy(sigma->0) = -417.01636452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 112) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13165 total energy-change (2. order) : 0.1111902E-01 (-0.7706639E-04) number of electron 674.0000009 magnetization 0.3549609 augmentation part 200.1372117 magnetization 0.2143584 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.634109 electrons x Angstroem Tr[quadrupol] -14415.528039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011763 eV added-field ion interaction -54.529047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86180E-01 rms(broyden)= 0.86030E-01 rms(prec ) = 0.10867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7049 4.6821 1.8019 1.8019 1.7624 1.1594 1.1594 1.4540 1.2840 1.2840 0.9194 0.9194 0.9651 0.7947 0.7947 0.6316 0.6316 0.6126 0.0265 0.0265 0.4136 0.4136 0.5520 0.4359 0.4359 0.0928 0.3982 0.3982 0.1627 0.1627 0.1721 0.1721 0.1926 0.2210 0.3488 0.3314 0.3314 0.3139 0.2875 0.2822 0.2822 0.2469 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.11147149 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402773.91629181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47821875 PAW double counting = 61834.28554847 -60212.83190240 entropy T*S EENTRO = -0.00006300 eigenvalues EBANDS = -2346.34069178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00609563 eV energy without entropy = -417.00603263 energy(sigma->0) = -417.00607463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 113) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12732 total energy-change (2. order) :-0.4432964E-02 (-0.8920763E-04) number of electron 674.0000009 magnetization 0.2148602 augmentation part 200.1515788 magnetization 0.1211701 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.634138 electrons x Angstroem Tr[quadrupol] -14415.814596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011764 eV added-field ion interaction -50.747478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64236E-01 rms(broyden)= 0.64186E-01 rms(prec ) = 0.75595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7228 4.9370 2.0895 2.0895 1.8861 1.1972 1.1972 1.4538 1.2519 1.1896 1.0153 0.9177 0.9177 0.7981 0.7981 0.6705 0.6324 0.6324 0.5087 0.5087 0.5736 0.0262 0.0262 0.4380 0.4380 0.0938 0.3784 0.3784 0.1878 0.1878 0.1684 0.1684 0.1751 0.1873 0.3481 0.3311 0.3311 0.3321 0.3045 0.2763 0.2763 0.2465 0.2465 0.2686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.89303871 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402775.96206054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47373972 PAW double counting = 61835.69313216 -60214.24722271 entropy T*S EENTRO = 0.00094540 eigenvalues EBANDS = -2348.06971599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01052860 eV energy without entropy = -417.01147400 energy(sigma->0) = -417.01084373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 114) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12605 total energy-change (2. order) :-0.6213621E-02 (-0.1017604E-03) number of electron 674.0000009 magnetization 0.0407048 augmentation part 200.1561717 magnetization -0.0145279 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.639491 electrons x Angstroem Tr[quadrupol] -14415.990801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011964 eV added-field ion interaction -49.267889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49006E-01 rms(broyden)= 0.48993E-01 rms(prec ) = 0.55910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7623 6.0625 3.1499 1.8526 1.8526 1.2006 1.2006 1.3851 1.2423 1.0767 1.0767 0.9485 0.9485 0.8054 0.8054 0.6812 0.6812 0.6622 0.5599 0.5599 0.6058 0.0272 0.0272 0.4795 0.0931 0.4282 0.4282 0.3685 0.3685 0.1683 0.1683 0.1796 0.1796 0.1938 0.1938 0.3274 0.3274 0.3231 0.3231 0.2613 0.2613 0.2839 0.2781 0.2466 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.37242859 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402778.08528335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46820609 PAW double counting = 61836.17453490 -60214.73540317 entropy T*S EENTRO = 0.00144303 eigenvalues EBANDS = -2347.42028294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01674222 eV energy without entropy = -417.01818524 energy(sigma->0) = -417.01722322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 115) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12481 total energy-change (2. order) :-0.5507513E-02 (-0.8932583E-04) number of electron 674.0000009 magnetization 0.0508540 augmentation part 200.1566342 magnetization 0.0348484 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.644968 electrons x Angstroem Tr[quadrupol] -14416.219616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012170 eV added-field ion interaction -45.841204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37304E-01 rms(broyden)= 0.37301E-01 rms(prec ) = 0.43068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6727 3.5985 2.0921 1.6153 1.6153 0.9583 0.9583 1.2425 1.2425 0.8843 0.8843 0.9526 0.8953 0.8953 0.6840 0.6840 0.6949 0.6311 0.5466 0.0200 0.0330 0.3808 0.3808 0.4301 0.4301 0.3784 0.3784 0.1690 0.1690 0.1677 0.1782 0.1937 0.2277 0.2277 0.3418 0.2514 0.2956 0.2956 0.2778 0.2880 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.79890790 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402779.58481091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46200055 PAW double counting = 61836.78056905 -60215.34660250 entropy T*S EENTRO = 0.00169329 eigenvalues EBANDS = -2349.34162175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02224973 eV energy without entropy = -417.02394302 energy(sigma->0) = -417.02281416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 116) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11684 total energy-change (2. order) :-0.7786714E-03 (-0.4172343E-04) number of electron 674.0000009 magnetization 0.0228066 augmentation part 200.1746296 magnetization 0.0441848 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.634485 electrons x Angstroem Tr[quadrupol] -14416.347455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011777 eV added-field ion interaction -41.309968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32991E-01 rms(broyden)= 0.32936E-01 rms(prec ) = 0.33270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6840 3.8216 2.1548 1.7206 1.5650 0.8937 0.8937 1.2719 1.2719 1.0752 1.0752 0.9711 0.8660 0.8660 0.7274 0.6622 0.6622 0.6200 0.0144 0.0413 0.5295 0.4930 0.4930 0.4056 0.4056 0.3999 0.3999 0.1682 0.1682 0.1740 0.1778 0.2013 0.2311 0.2311 0.2929 0.2929 0.2521 0.2624 0.2883 0.3178 0.3340 0.3515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.33053591 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402778.41188813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46651970 PAW double counting = 61838.89243175 -60217.46007539 entropy T*S EENTRO = 0.00297796 eigenvalues EBANDS = -2355.05114485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02302840 eV energy without entropy = -417.02600636 energy(sigma->0) = -417.02402106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 117) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10739 total energy-change (2. order) :-0.1796319E-02 (-0.2111063E-04) number of electron 674.0000009 magnetization 0.0408563 augmentation part 200.1727509 magnetization 0.0590341 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.626365 electrons x Angstroem Tr[quadrupol] -14416.316286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011478 eV added-field ion interaction -38.912495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29934E-01 rms(broyden)= 0.29932E-01 rms(prec ) = 0.31721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6951 3.8751 2.3627 1.9015 1.4893 1.3871 1.3871 0.8163 0.8163 1.0945 1.0945 0.9825 0.8874 0.8874 0.6768 0.6768 0.7658 0.6188 0.6188 0.6184 0.0136 0.0476 0.4933 0.3525 0.3525 0.4115 0.4115 0.3916 0.1610 0.1679 0.1679 0.1784 0.3337 0.3337 0.3369 0.1947 0.3154 0.3037 0.2329 0.2329 0.2798 0.2715 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.72830867 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402775.74926051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46385064 PAW double counting = 61838.88006566 -60217.44770325 entropy T*S EENTRO = 0.00197494 eigenvalues EBANDS = -2360.10967552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02482472 eV energy without entropy = -417.02679966 energy(sigma->0) = -417.02548303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 118) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9986 total energy-change (2. order) :-0.1338179E-02 (-0.1435366E-04) number of electron 674.0000009 magnetization 0.0668493 augmentation part 200.1711333 magnetization 0.0717625 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.615649 electrons x Angstroem Tr[quadrupol] -14416.277805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011088 eV added-field ion interaction -36.409911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27699E-01 rms(broyden)= 0.27698E-01 rms(prec ) = 0.30520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7136 3.4759 3.2008 2.0795 1.5312 1.4919 0.8791 0.8791 1.3348 1.1068 1.0275 1.0275 0.9767 0.8329 0.8329 0.7118 0.7118 0.6261 0.6261 0.6205 0.5670 0.0128 0.0433 0.3873 0.3873 0.4234 0.4234 0.4147 0.3649 0.1778 0.1689 0.1689 0.1683 0.1941 0.3369 0.3050 0.3050 0.3136 0.3007 0.2312 0.2312 0.2549 0.2573 0.2755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.23128264 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402772.97567507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46159482 PAW double counting = 61839.14864891 -60217.71736677 entropy T*S EENTRO = 0.00090631 eigenvalues EBANDS = -2365.38316840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02616290 eV energy without entropy = -417.02706921 energy(sigma->0) = -417.02646500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 119) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9792 total energy-change (2. order) :-0.2467634E-02 (-0.1841949E-04) number of electron 674.0000009 magnetization 0.0714190 augmentation part 200.1714129 magnetization 0.0654499 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.606349 electrons x Angstroem Tr[quadrupol] -14416.178382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010756 eV added-field ion interaction -35.859907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22518E-01 rms(broyden)= 0.22517E-01 rms(prec ) = 0.24419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7304 3.6601 3.6601 2.0719 1.5484 1.5356 0.9602 0.9602 1.2786 1.0864 1.0864 1.1127 0.9808 0.8413 0.8413 0.7483 0.7483 0.6387 0.6387 0.6253 0.0132 0.5696 0.0436 0.3975 0.3975 0.4616 0.4164 0.4164 0.3642 0.3134 0.3134 0.1665 0.1665 0.1709 0.1779 0.1941 0.3412 0.3248 0.3164 0.3003 0.2313 0.2313 0.2738 0.2587 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.78161818 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402770.93761733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45838778 PAW double counting = 61839.27600956 -60217.84496891 entropy T*S EENTRO = 0.00038794 eigenvalues EBANDS = -2367.97006240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02863053 eV energy without entropy = -417.02901848 energy(sigma->0) = -417.02875985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 120) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) :-0.2418613E-02 (-0.3131017E-04) number of electron 674.0000009 magnetization 0.0299606 augmentation part 200.1729522 magnetization 0.0198813 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.597478 electrons x Angstroem Tr[quadrupol] -14416.083164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010443 eV added-field ion interaction -35.335262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16002E-01 rms(broyden)= 0.16001E-01 rms(prec ) = 0.16805E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7141 3.3874 2.4745 2.0756 1.7162 1.3903 0.9305 0.9305 1.3058 1.0499 1.0499 0.8554 0.8554 0.8788 0.8788 0.8282 0.6545 0.6545 0.0115 0.0403 0.4737 0.4737 0.5445 0.4949 0.3754 0.3754 0.3756 0.1683 0.1683 0.1785 0.1873 0.2039 0.3259 0.3259 0.3067 0.3067 0.3045 0.2364 0.2433 0.2523 0.2744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.30657642 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402768.85795984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45376905 PAW double counting = 61839.15870200 -60217.72894077 entropy T*S EENTRO = 0.00024732 eigenvalues EBANDS = -2370.57105797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03104915 eV energy without entropy = -417.03129647 energy(sigma->0) = -417.03113159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 121) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10002 total energy-change (2. order) :-0.2218107E-02 (-0.2620718E-04) number of electron 674.0000009 magnetization 0.0223091 augmentation part 200.1721338 magnetization 0.0180987 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.597702 electrons x Angstroem Tr[quadrupol] -14416.078334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010451 eV added-field ion interaction -35.348507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10462E-01 rms(broyden)= 0.10461E-01 rms(prec ) = 0.10968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7205 3.3803 2.7791 2.0622 1.7451 0.9146 0.9146 1.3678 1.3512 0.9132 0.9132 1.0127 1.0127 0.9986 0.9986 0.7785 0.6538 0.6538 0.0118 0.0404 0.5210 0.5100 0.4300 0.4300 0.4507 0.4507 0.3948 0.3739 0.1685 0.1685 0.1776 0.1889 0.3428 0.2971 0.2971 0.3102 0.3102 0.2039 0.2727 0.2539 0.2424 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.29332289 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402768.91004535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44883061 PAW double counting = 61839.06636134 -60217.63900366 entropy T*S EENTRO = 0.00026187 eigenvalues EBANDS = -2370.50060961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03326725 eV energy without entropy = -417.03352912 energy(sigma->0) = -417.03335454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 122) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8495 total energy-change (2. order) :-0.2579713E-03 (-0.7408431E-05) number of electron 674.0000009 magnetization 0.0103205 augmentation part 200.1725734 magnetization 0.0067129 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.594194 electrons x Angstroem Tr[quadrupol] -14416.206675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010329 eV added-field ion interaction -31.595348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81203E-02 rms(broyden)= 0.81198E-02 rms(prec ) = 0.86152E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7378 3.3813 3.1324 2.0935 1.8895 1.4265 1.4265 0.8689 0.8689 1.0061 1.0061 1.1076 1.0574 1.0574 0.9547 0.7677 0.6746 0.6746 0.0121 0.0412 0.5004 0.5004 0.5713 0.5556 0.4650 0.4007 0.4007 0.3743 0.1653 0.1687 0.1776 0.1864 0.2019 0.2290 0.3441 0.2425 0.2523 0.3166 0.3166 0.2971 0.2971 0.3065 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.04660499 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402767.88846316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44745981 PAW double counting = 61839.04072545 -60217.61390333 entropy T*S EENTRO = 0.00024512 eigenvalues EBANDS = -2375.27380874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03352522 eV energy without entropy = -417.03377035 energy(sigma->0) = -417.03360693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 123) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8288 total energy-change (2. order) : 0.5137566E-03 (-0.9466674E-05) number of electron 674.0000009 magnetization 0.0068180 augmentation part 200.1727732 magnetization 0.0042303 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.590405 electrons x Angstroem Tr[quadrupol] -14416.328362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010198 eV added-field ion interaction -27.870782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56355E-02 rms(broyden)= 0.56347E-02 rms(prec ) = 0.62855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7555 3.6295 3.4444 2.0642 2.0642 1.4765 1.4765 0.8803 0.8803 1.0868 1.0868 1.1732 1.0532 1.0532 0.9350 0.6848 0.6848 0.6941 0.6941 0.0110 0.0411 0.5924 0.4850 0.4850 0.5435 0.4064 0.4064 0.1648 0.1685 0.1756 0.1868 0.1948 0.3805 0.3596 0.2317 0.2462 0.2558 0.2558 0.2723 0.3188 0.3188 0.3233 0.3004 0.3004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.77130193 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402766.83430671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44667010 PAW double counting = 61839.17096583 -60217.74549004 entropy T*S EENTRO = 0.00023983 eigenvalues EBANDS = -2380.05000707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03301147 eV energy without entropy = -417.03325129 energy(sigma->0) = -417.03309141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 124) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6834 total energy-change (2. order) : 0.3206494E-03 (-0.1669847E-05) number of electron 674.0000009 magnetization 0.0037290 augmentation part 200.1731605 magnetization 0.0016544 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.587918 electrons x Angstroem Tr[quadrupol] -14416.372172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010112 eV added-field ion interaction -25.999275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45153E-02 rms(broyden)= 0.45149E-02 rms(prec ) = 0.50724E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7692 4.1473 3.3694 2.2551 2.0270 1.6053 1.3966 1.3091 0.8854 0.8854 1.0990 1.0990 1.0210 1.0210 0.9360 0.7692 0.7692 0.6959 0.6959 0.0089 0.0421 0.5896 0.5556 0.4897 0.4897 0.4776 0.1640 0.1689 0.1741 0.1847 0.1894 0.3837 0.3837 0.3821 0.2310 0.2440 0.2523 0.2687 0.2766 0.3295 0.3295 0.3021 0.3021 0.3235 0.3154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.64289487 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402766.00091821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44670215 PAW double counting = 61839.24530264 -60217.82096185 entropy T*S EENTRO = 0.00023436 eigenvalues EBANDS = -2382.75355942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03269082 eV energy without entropy = -417.03292518 energy(sigma->0) = -417.03276894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 125) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6358 total energy-change (2. order) : 0.1199719E-03 (-0.1382257E-05) number of electron 674.0000009 magnetization -0.0023323 augmentation part 200.1735769 magnetization -0.0040221 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.585695 electrons x Angstroem Tr[quadrupol] -14416.514286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010036 eV added-field ion interaction -22.405996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36365E-02 rms(broyden)= 0.36362E-02 rms(prec ) = 0.41760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7391 3.6270 2.8931 1.9609 1.7381 1.4816 0.9245 0.9245 1.1609 1.1609 1.1479 1.0055 1.0055 0.8529 0.7964 0.0084 0.7100 0.7100 0.6403 0.6403 0.0397 0.5296 0.5296 0.4761 0.3938 0.3836 0.1704 0.1753 0.1753 0.1839 0.2048 0.3423 0.3330 0.2346 0.3113 0.3113 0.2922 0.2887 0.2627 0.2646 0.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.23624957 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402765.33235931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44654113 PAW double counting = 61839.25787220 -60217.83436312 entropy T*S EENTRO = 0.00023331 eigenvalues EBANDS = -2387.01435928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03257085 eV energy without entropy = -417.03280416 energy(sigma->0) = -417.03264862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 126) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7013 total energy-change (2. order) : 0.2084181E-03 (-0.4975850E-05) number of electron 674.0000009 magnetization -0.0007080 augmentation part 200.1739099 magnetization -0.0020127 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.582993 electrons x Angstroem Tr[quadrupol] -14416.565765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009943 eV added-field ion interaction -20.563201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34287E-02 rms(broyden)= 0.34280E-02 rms(prec ) = 0.39932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7485 3.6393 2.9141 1.9543 1.7350 1.7350 0.9382 0.9382 1.1770 1.1770 1.1906 1.1906 0.9980 0.7981 0.7981 0.8070 0.8016 0.0076 0.0429 0.6388 0.6388 0.5473 0.5216 0.5216 0.4412 0.1697 0.1760 0.1760 0.1815 0.2021 0.3772 0.3682 0.2351 0.3316 0.3316 0.3050 0.3050 0.2904 0.2904 0.2737 0.2612 0.2636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.07913779 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402764.67328884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44610281 PAW double counting = 61839.23064561 -60217.80796760 entropy T*S EENTRO = 0.00023303 eigenvalues EBANDS = -2389.51483988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03236243 eV energy without entropy = -417.03259546 energy(sigma->0) = -417.03244011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 127) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.2045493E-03 (-0.5235767E-06) number of electron 674.0000009 magnetization -0.0000544 augmentation part 200.1741734 magnetization -0.0015601 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.581180 electrons x Angstroem Tr[quadrupol] -14416.450097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009881 eV added-field ion interaction -22.233279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31648E-02 rms(broyden)= 0.31645E-02 rms(prec ) = 0.36196E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7556 3.6443 2.8814 2.1245 1.9729 1.7306 0.9220 0.9220 1.2071 1.2071 1.2043 1.2043 0.9835 0.8606 0.8606 0.8038 0.7882 0.7060 0.0074 0.6342 0.0445 0.5532 0.5243 0.5243 0.4758 0.4224 0.1694 0.1755 0.1755 0.1814 0.2024 0.3768 0.3679 0.3399 0.3335 0.2350 0.3102 0.3000 0.2590 0.2747 0.2747 0.2649 0.2832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.40912129 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402764.20488991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44599152 PAW double counting = 61839.24743738 -60217.82514246 entropy T*S EENTRO = 0.00022662 eigenvalues EBANDS = -2388.31292606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03256698 eV energy without entropy = -417.03279360 energy(sigma->0) = -417.03264252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 128) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5661 total energy-change (2. order) :-0.2918886E-03 (-0.4070426E-06) number of electron 674.0000009 magnetization -0.0003721 augmentation part 200.1744682 magnetization -0.0017482 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.579657 electrons x Angstroem Tr[quadrupol] -14416.602750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009830 eV added-field ion interaction -18.716045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28128E-02 rms(broyden)= 0.28126E-02 rms(prec ) = 0.31819E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7687 3.6425 2.7337 2.7337 1.9396 1.7678 1.4420 0.9523 0.9523 1.1525 1.1525 1.1715 1.0229 1.0229 0.7953 0.7953 0.7973 0.7973 0.0074 0.0445 0.6347 0.6347 0.5286 0.5286 0.5337 0.4336 0.1694 0.1754 0.1754 0.1819 0.1974 0.3779 0.3695 0.3440 0.2359 0.3242 0.3242 0.3047 0.2959 0.2959 0.2591 0.2714 0.2714 0.2654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.92640722 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402763.81933699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44592583 PAW double counting = 61839.26356616 -60217.84144355 entropy T*S EENTRO = 0.00022475 eigenvalues EBANDS = -2392.21581695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03285887 eV energy without entropy = -417.03308362 energy(sigma->0) = -417.03293378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 129) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6024 total energy-change (2. order) :-0.3194248E-03 (-0.5151557E-06) number of electron 674.0000009 magnetization 0.0003775 augmentation part 200.1748177 magnetization -0.0006534 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.578167 electrons x Angstroem Tr[quadrupol] -14416.667233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009779 eV added-field ion interaction -16.942935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25609E-02 rms(broyden)= 0.25606E-02 rms(prec ) = 0.28611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7853 3.6333 3.3548 2.8664 1.9353 1.7331 1.5232 0.9260 0.9260 1.1384 1.1384 1.1513 1.1513 1.1261 0.8562 0.8562 0.7913 0.7400 0.0082 0.0471 0.6689 0.6483 0.5433 0.5433 0.5509 0.4692 0.4241 0.1690 0.1755 0.1755 0.1809 0.1941 0.3747 0.3688 0.2312 0.3398 0.3312 0.3142 0.3045 0.2922 0.2922 0.2562 0.2720 0.2649 0.2649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.69956758 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402763.43511640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44594677 PAW double counting = 61839.27797898 -60217.85582844 entropy T*S EENTRO = 0.00022145 eigenvalues EBANDS = -2394.37356289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03317829 eV energy without entropy = -417.03339974 energy(sigma->0) = -417.03325211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 130) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5628 total energy-change (2. order) :-0.2496853E-03 (-0.5564009E-06) number of electron 674.0000009 magnetization 0.0005828 augmentation part 200.1751429 magnetization -0.0003965 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.576472 electrons x Angstroem Tr[quadrupol] -14416.730311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009722 eV added-field ion interaction -15.173278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21735E-02 rms(broyden)= 0.21731E-02 rms(prec ) = 0.24389E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7746 3.4875 3.4875 2.0681 1.6788 1.5626 1.5626 1.3090 0.8820 0.8820 1.1212 1.1212 0.8775 0.8775 0.8195 0.7512 0.7512 0.6949 0.6949 0.0089 0.0440 0.5819 0.5392 0.4743 0.4002 0.3907 0.1730 0.1804 0.1849 0.1934 0.3544 0.2361 0.2361 0.3262 0.3262 0.3165 0.3026 0.2671 0.2671 0.2771 0.2749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.46928127 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402763.02996845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44589878 PAW double counting = 61839.30777161 -60217.88590204 entropy T*S EENTRO = 0.00021893 eigenvalues EBANDS = -2396.54834273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03342798 eV energy without entropy = -417.03364691 energy(sigma->0) = -417.03350095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 131) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5640 total energy-change (2. order) :-0.2109192E-03 (-0.5353626E-06) number of electron 674.0000009 magnetization 0.0011321 augmentation part 200.1754560 magnetization 0.0003000 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.574907 electrons x Angstroem Tr[quadrupol] -14416.706478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009669 eV added-field ion interaction -15.132087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18540E-02 rms(broyden)= 0.18536E-02 rms(prec ) = 0.21316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7910 3.7922 3.7922 2.1521 1.6760 1.6150 1.6150 0.9398 0.9398 1.2365 1.1629 1.1629 0.8972 0.8972 0.7966 0.7966 0.8114 0.6965 0.6965 0.0086 0.0443 0.5939 0.5687 0.4772 0.4358 0.3917 0.1730 0.1802 0.1903 0.1840 0.3598 0.2335 0.2335 0.3411 0.3302 0.3187 0.3187 0.2910 0.2766 0.2747 0.2630 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.51052494 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402762.63024025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44578209 PAW double counting = 61839.32545466 -60217.90384174 entropy T*S EENTRO = 0.00021567 eigenvalues EBANDS = -2396.98914893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03363890 eV energy without entropy = -417.03385457 energy(sigma->0) = -417.03371079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 132) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4921 total energy-change (2. order) :-0.1394573E-03 (-0.3599590E-06) number of electron 674.0000009 magnetization 0.0007896 augmentation part 200.1756663 magnetization -0.0000026 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.573871 electrons x Angstroem Tr[quadrupol] -14416.779022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009634 eV added-field ion interaction -13.392612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15342E-02 rms(broyden)= 0.15338E-02 rms(prec ) = 0.17834E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8160 4.8270 3.6267 2.1714 1.7554 1.7554 1.4810 1.4810 1.4254 0.9255 0.9255 1.1257 0.9958 0.8480 0.8158 0.8158 0.8069 0.6844 0.6844 0.6500 0.0091 0.0441 0.5696 0.5033 0.4404 0.3937 0.3837 0.1730 0.1787 0.1907 0.1843 0.2063 0.3529 0.2289 0.3299 0.3215 0.3139 0.3040 0.2795 0.2745 0.2591 0.2689 0.2629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.25003484 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402762.38751361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44564784 PAW double counting = 61839.34112532 -60217.91973259 entropy T*S EENTRO = 0.00021351 eigenvalues EBANDS = -2398.97116832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03377835 eV energy without entropy = -417.03399187 energy(sigma->0) = -417.03384952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 133) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4900 total energy-change (2. order) :-0.7861858E-04 (-0.2826406E-06) number of electron 674.0000009 magnetization 0.0003190 augmentation part 200.1758190 magnetization -0.0002614 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.573052 electrons x Angstroem Tr[quadrupol] -14416.854344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009607 eV added-field ion interaction -11.663737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13453E-02 rms(broyden)= 0.13449E-02 rms(prec ) = 0.15503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8415 5.8840 3.6510 2.2018 1.9027 1.7457 1.5458 1.5458 1.3968 0.9287 0.9287 1.1180 1.0229 0.8430 0.8430 0.8044 0.8044 0.6940 0.6940 0.0100 0.6479 0.5712 0.5712 0.0438 0.4608 0.4608 0.3920 0.1724 0.1799 0.1851 0.1851 0.1924 0.3692 0.3479 0.2304 0.3242 0.3242 0.3131 0.3037 0.2601 0.2633 0.2633 0.2797 0.2766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.97893749 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402762.20125986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44558098 PAW double counting = 61839.37488230 -60217.95369231 entropy T*S EENTRO = 0.00021515 eigenvalues EBANDS = -2400.88613538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03385697 eV energy without entropy = -417.03407212 energy(sigma->0) = -417.03392869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 134) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3691 total energy-change (2. order) :-0.2095157E-04 (-0.1041037E-06) number of electron 674.0000009 magnetization -0.0003273 augmentation part 200.1758546 magnetization -0.0007789 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.572666 electrons x Angstroem Tr[quadrupol] -14416.849860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009594 eV added-field ion interaction -11.655876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13103E-02 rms(broyden)= 0.13099E-02 rms(prec ) = 0.14690E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8731 6.9407 3.7174 2.3780 2.0771 1.7264 1.5725 1.5725 1.3953 0.9309 0.9309 1.0601 1.0601 0.8800 0.8800 0.8163 0.8163 0.7304 0.7304 0.6437 0.6437 0.0100 0.0463 0.5782 0.5203 0.4980 0.4365 0.3882 0.1728 0.1728 0.1922 0.1852 0.1852 0.3587 0.2290 0.3439 0.3253 0.3128 0.3128 0.3024 0.2605 0.2643 0.2643 0.2806 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.98681154 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402762.13640995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44553609 PAW double counting = 61839.40242543 -60217.98130762 entropy T*S EENTRO = 0.00021422 eigenvalues EBANDS = -2400.95876229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03387792 eV energy without entropy = -417.03409214 energy(sigma->0) = -417.03394933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 135) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3690 total energy-change (2. order) :-0.1673966E-04 (-0.7546233E-07) number of electron 674.0000009 magnetization -0.0000806 augmentation part 200.1759148 magnetization -0.0003855 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.572112 electrons x Angstroem Tr[quadrupol] -14416.929968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009575 eV added-field ion interaction -9.937638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13360E-02 rms(broyden)= 0.13355E-02 rms(prec ) = 0.14893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8782 7.1138 3.3094 2.3357 1.8303 1.5007 1.5007 1.5041 1.3881 1.2019 0.9181 0.9181 0.9143 0.9143 0.7416 0.7416 0.7039 0.7039 0.0114 0.6013 0.0529 0.5289 0.5237 0.4863 0.4078 0.1721 0.1792 0.1792 0.1910 0.3634 0.3606 0.2280 0.2353 0.3316 0.3153 0.3010 0.3010 0.2961 0.2716 0.2716 0.2779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.70506796 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402762.03632010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44550319 PAW double counting = 61839.43635669 -60218.01530838 entropy T*S EENTRO = 0.00021539 eigenvalues EBANDS = -2402.77702407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03389466 eV energy without entropy = -417.03411006 energy(sigma->0) = -417.03396646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 136) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3325 total energy-change (2. order) : 0.1674416E-06 (-0.4966556E-07) number of electron 674.0000009 magnetization -0.0000806 augmentation part 200.1759148 magnetization -0.0003855 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.571727 electrons x Angstroem Tr[quadrupol] -14417.011013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009563 eV added-field ion interaction -8.225141 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.41757749 Ewald energy TEWEN = 352726.25698134 -Hartree energ DENC = -402761.94018017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44554354 PAW double counting = 61839.44669804 -60218.02568827 entropy T*S EENTRO = 0.00021493 eigenvalues EBANDS = -2404.58567470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03389450 eV energy without entropy = -417.03410943 energy(sigma->0) = -417.03396614 -------------------------------------------------------------------------------------------------------- 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 -73.6373 2 -73.6285 3 -73.6295 4 -73.6309 5 -73.6403 6 -73.6354 7 -73.6355 8 -73.6388 9 -73.6393 10 -73.6274 11 -73.6369 12 -73.6224 13 -73.6349 14 -73.6210 15 -73.6444 16 -73.6344 17 -74.1485 18 -74.1625 19 -74.1526 20 -74.1489 21 -74.1422 22 -74.1546 23 -74.1521 24 -74.1713 25 -74.1559 26 -74.1452 27 -74.1475 28 -74.1467 29 -74.1511 30 -74.1520 31 -74.1497 32 -74.1660 33 -74.2055 34 -74.1472 35 -74.1765 36 -74.1596 37 -74.1384 38 -74.1430 39 -74.1470 40 -74.1435 41 -74.1633 42 -74.1483 43 -74.1518 44 -74.1540 45 -74.1406 46 -74.1522 47 -74.1660 48 -74.1381 49 -73.7917 50 -73.5978 51 -73.6566 52 -73.6199 53 -73.6694 54 -73.6251 55 -73.6508 56 -73.6405 57 -73.6265 58 -73.6453 59 -73.6353 60 -73.6479 61 -73.6641 62 -73.6795 63 -73.6387 64 -73.6466 65 -40.0591 66 -39.5662 67 -39.3412 68 -39.6968 69 -76.7532 70 -75.9781 71 -77.5379 72 -77.2229 73 -95.4820 E-fermi : 0.0154 XC(G=0): -5.1419 alpha+bet : -5.3960 Fermi energy: 0.0154033026 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2677 1.00000 2 -21.7719 1.00000 3 -21.0723 1.00000 4 -20.4408 1.00000 5 -11.1945 1.00000 6 -9.5893 1.00000 7 -8.8205 1.00000 8 -8.3105 1.00000 9 -8.2190 1.00000 10 -7.7538 1.00000 11 -7.7520 1.00000 12 -7.7515 1.00000 13 -7.7446 1.00000 14 -7.7408 1.00000 15 -7.7403 1.00000 16 -7.5625 1.00000 17 -7.4477 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1.00000 172 -3.0767 1.00000 173 -3.0681 1.00000 174 -3.0659 1.00000 175 -3.0530 1.00000 176 -3.0243 1.00000 177 -3.0215 1.00000 178 -3.0113 1.00000 179 -3.0032 1.00000 180 -2.9966 1.00000 181 -2.9913 1.00000 182 -2.9892 1.00000 183 -2.9871 1.00000 184 -2.9850 1.00000 185 -2.9811 1.00000 186 -2.9774 1.00000 187 -2.9748 1.00000 188 -2.9725 1.00000 189 -2.9694 1.00000 190 -2.9687 1.00000 191 -2.9653 1.00000 192 -2.9626 1.00000 193 -2.9555 1.00000 194 -2.9547 1.00000 195 -2.9467 1.00000 196 -2.9143 1.00000 197 -2.8565 1.00000 198 -2.8473 1.00000 199 -2.8433 1.00000 200 -2.8395 1.00000 201 -2.8360 1.00000 202 -2.8184 1.00000 203 -2.8010 1.00000 204 -2.7902 1.00000 205 -2.7773 1.00000 206 -2.7731 1.00000 207 -2.7660 1.00000 208 -2.7223 1.00000 209 -2.7071 1.00000 210 -2.6937 1.00000 211 -2.6867 1.00000 212 -2.6806 1.00000 213 -2.6694 1.00000 214 -2.6613 1.00000 215 -2.6558 1.00000 216 -2.6483 1.00000 217 -2.4579 1.00000 218 -2.3546 1.00000 219 -2.2874 1.00000 220 -2.2836 1.00000 221 -2.2755 1.00000 222 -2.2722 1.00000 223 -2.2696 1.00000 224 -2.2674 1.00000 225 -2.2194 1.00000 226 -2.2157 1.00000 227 -2.2107 1.00000 228 -2.2087 1.00000 229 -2.2034 1.00000 230 -2.2015 1.00000 231 -2.1566 1.00000 232 -2.1552 1.00000 233 -2.1493 1.00000 234 -2.0954 1.00000 235 -2.0810 1.00000 236 -2.0612 1.00000 237 -2.0129 1.00000 238 -2.0097 1.00000 239 -2.0067 1.00000 240 -2.0012 1.00000 241 -1.9978 1.00000 242 -1.9913 1.00000 243 -1.9273 1.00000 244 -1.9182 1.00000 245 -1.9155 1.00000 246 -1.9110 1.00000 247 -1.8434 1.00000 248 -1.7953 1.00000 249 -1.6460 1.00000 250 -1.6322 1.00000 251 -1.6194 1.00000 252 -1.6131 1.00000 253 -1.6120 1.00000 254 -1.6061 1.00000 255 -1.5671 1.00000 256 -1.5618 1.00000 257 -1.5509 1.00000 258 -1.5400 1.00000 259 -1.5325 1.00000 260 -1.5285 1.00000 261 -1.5279 1.00000 262 -1.5229 1.00000 263 -1.5023 1.00000 264 -1.4985 1.00000 265 -1.4958 1.00000 266 -1.4946 1.00000 267 -1.4875 1.00000 268 -1.4808 1.00000 269 -1.3380 1.00000 270 -1.3284 1.00000 271 -1.3234 1.00000 272 -1.3178 1.00000 273 -1.3105 1.00000 274 -1.3069 1.00000 275 -1.2827 1.00000 276 -1.2623 1.00000 277 -1.2569 1.00000 278 -1.2526 1.00000 279 -1.2400 1.00000 280 -1.2140 1.00000 281 -1.2080 1.00000 282 -1.2039 1.00000 283 -1.2014 1.00000 284 -1.1965 1.00000 285 -1.1735 1.00000 286 -1.1695 1.00000 287 -1.0889 1.00000 288 -1.0654 1.00000 289 -1.0504 1.00000 290 -1.0442 1.00000 291 -1.0410 1.00000 292 -1.0337 1.00000 293 -1.0322 1.00000 294 -1.0179 1.00000 295 -0.9312 1.00000 296 -0.9282 1.00000 297 -0.9276 1.00000 298 -0.7520 1.00000 299 -0.7461 1.00000 300 -0.7020 1.00000 301 -0.5343 1.00000 302 -0.5319 1.00000 303 -0.5203 1.00000 304 -0.5180 1.00000 305 -0.5149 1.00000 306 -0.5131 1.00000 307 -0.4570 1.00000 308 -0.4544 1.00000 309 -0.3977 1.00000 310 -0.3370 1.00000 311 -0.3225 1.00000 312 -0.3172 1.00000 313 -0.3118 1.00000 314 -0.2856 1.00000 315 -0.2659 1.00000 316 -0.2050 1.00000 317 -0.1845 1.00000 318 -0.1614 1.00000 319 -0.1170 1.00058 320 -0.1153 1.00068 321 -0.1136 1.00080 322 -0.0072 0.84295 323 -0.0038 0.79955 324 0.0446 0.08696 325 0.0448 0.08510 326 0.0464 0.07118 327 0.0511 0.03536 328 0.0537 0.01918 329 0.0571 0.00185 330 0.0613 -0.01450 331 0.0621 -0.01685 332 0.0647 -0.02360 333 0.0711 -0.03329 334 0.0738 -0.03492 335 0.0844 -0.03245 336 0.1155 -0.00794 337 0.1164 -0.00749 338 0.1173 -0.00706 339 0.2179 -0.00000 340 0.2520 -0.00000 341 0.2702 -0.00000 342 0.2770 -0.00000 343 0.2837 -0.00000 344 0.2916 -0.00000 345 0.2951 -0.00000 346 0.2973 -0.00000 347 0.3115 -0.00000 348 0.3137 -0.00000 349 0.3152 -0.00000 350 0.3203 -0.00000 351 0.3225 -0.00000 352 0.3239 -0.00000 353 0.3606 -0.00000 354 0.4277 -0.00000 355 0.5953 -0.00000 356 0.5963 -0.00000 357 0.6005 -0.00000 358 0.6277 -0.00000 359 0.6284 -0.00000 360 0.6291 -0.00000 361 0.7116 -0.00000 362 0.9595 -0.00000 363 0.9693 -0.00000 364 1.0004 -0.00000 365 2.0800 0.00000 366 2.0816 0.00000 367 2.0825 0.00000 368 2.0834 0.00000 369 2.0854 0.00000 370 2.0873 0.00000 371 2.3168 0.00000 372 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.69932 E6 (eV) : -19.9318 E8 (eV) : -17.7676 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65228 1353.65228 1353.65228 Ewald 388363.96722387591.43172************ -486.33529 -172.09440 51.66698 Hartree398692.56386398090.89823************ -304.57584 -119.30082 84.53752 E(xc) -2990.54546 -2991.17135 -3010.01024 -0.70136 -0.21346 -0.14209 Local ************************805054.44158 771.51355 294.47026 -134.62586 n-local 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0.498E+01 -.544E+01 -.231E-03 -.306E-02 -.503E-02 ----------------------------------------------------------------------------------------------- -.495E+02 -.184E+00 -.280E+02 0.000E+00 -.568E-13 -.214E-10 0.495E+02 0.163E+00 0.277E+02 -.461E-02 0.207E-01 0.360E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00379 6.36652 0.01730 0.001357 -0.002708 -0.009408 9.61958 8.76647 0.01359 -0.003516 0.000895 -0.006829 8.23339 6.36692 0.01300 0.000068 -0.000122 -0.014140 6.84544 8.76758 0.01928 -0.000391 -0.000011 -0.011803 12.38966 3.96423 0.01831 0.003774 -0.004962 -0.008417 11.00561 1.56226 0.02741 0.003110 -0.004065 -0.005138 9.61952 3.96393 0.01716 0.000962 -0.003374 -0.013256 2.69129 1.56657 0.02285 0.000198 -0.000460 -0.009080 15.16102 8.76646 0.02404 0.001886 -0.001499 -0.011667 13.77292 6.36733 0.01418 0.000962 -0.003120 -0.002856 12.38896 8.76493 0.02074 0.002360 -0.003628 -0.000669 5.45932 6.36672 0.01078 -0.000499 0.001806 -0.010239 8.23215 1.56145 0.02378 0.002233 -0.005214 -0.006667 6.84732 3.96322 0.01450 -0.000564 -0.001942 -0.017070 5.46091 1.56332 0.02741 -0.001211 -0.002297 0.001737 4.07448 3.96378 0.01718 -0.000628 -0.001335 0.000328 12.39020 7.16200 2.31694 0.001675 0.000289 -0.009952 11.00781 4.75963 2.31075 0.002959 0.003697 -0.021723 9.62126 7.16574 2.30925 0.004450 0.002420 -0.021754 13.77768 4.76181 2.30971 0.007176 0.000403 -0.006782 11.00619 9.56233 2.32165 0.004217 0.006485 -0.011851 4.08401 2.36679 2.32799 0.014676 0.010954 0.018057 8.23750 9.56976 2.31073 0.001901 0.008787 -0.015780 12.39898 2.36230 2.32251 0.007896 0.004253 -0.012274 8.23471 4.76111 2.30303 0.001047 -0.002868 -0.021041 6.84661 7.16359 2.30361 0.003285 -0.001656 -0.028896 5.46234 4.76094 2.30470 0.002956 -0.005586 -0.008948 15.16107 7.16098 2.31022 -0.000500 -0.001448 -0.015557 9.62078 2.35859 2.31646 -0.004613 0.006989 -0.017849 13.77517 9.56235 2.32322 -0.000598 0.002215 -0.009295 6.84803 2.36236 2.32047 -0.003158 0.010510 -0.004435 16.54967 9.56125 2.32588 -0.000462 0.008326 -0.019706 5.47040 3.16218 4.58714 0.037984 0.025204 0.054065 4.07294 5.55774 4.55389 -0.000844 0.002931 -0.010595 2.69563 3.15887 4.58430 0.015202 0.004624 -0.007374 12.38876 5.55451 4.56797 0.005781 0.003900 -0.016890 6.84740 0.75944 4.58571 0.000008 0.001756 -0.010639 11.00547 7.96229 4.57755 0.005313 0.008460 -0.022345 4.07738 0.76364 4.58279 0.005542 0.010357 -0.016560 13.77768 7.96546 4.57329 0.006080 0.007208 -0.013953 9.62726 5.55875 4.55463 0.010114 0.000511 -0.040256 8.23960 3.15537 4.56223 0.001098 -0.000247 -0.021689 6.85353 5.56132 4.54312 0.000101 0.018165 -0.034153 11.01406 3.14819 4.56801 0.009567 0.001548 -0.040867 8.23329 7.97970 4.55118 -0.002958 0.026680 -0.054952 1.30652 0.76235 4.58333 0.006385 0.010270 -0.014562 5.46252 7.96460 4.56923 0.003951 0.020685 -0.041984 9.62148 0.75874 4.58434 0.002269 0.011427 -0.019298 6.84748 3.95593 6.83960 -0.005489 0.005820 0.016927 5.45817 1.54810 6.88811 -0.009703 -0.021716 0.007799 4.05826 3.96309 6.86500 -0.023101 0.023705 0.035025 8.23633 1.55299 6.87960 0.011591 -0.009629 -0.012024 5.46410 6.37543 6.81517 -0.018023 0.048706 -0.034601 15.15979 8.76096 6.88518 0.003614 0.015402 -0.007199 13.76241 6.36800 6.84509 0.003224 0.010758 0.007755 12.38963 8.76115 6.88432 0.005644 0.007537 -0.002612 2.68637 1.55354 6.88705 0.010829 0.011883 -0.002397 12.38638 3.95708 6.87528 0.018267 0.010395 -0.005104 11.00501 1.55435 6.88661 0.014901 0.003919 -0.013080 9.64446 3.95457 6.83588 0.059350 0.008384 -0.047032 9.62127 8.76506 6.87649 0.015461 0.028170 -0.006955 8.25879 6.39474 6.80174 0.058823 0.058672 -0.006207 6.85118 8.76469 6.87629 -0.000782 0.027082 -0.010460 11.00772 6.36157 6.87286 0.021143 0.010618 -0.009966 8.23109 3.93270 9.27968 -0.584339 0.334917 -0.037150 8.13170 5.38903 8.76786 -0.946688 -0.605545 0.295455 5.57895 4.84713 9.50061 -0.295309 0.110375 -0.068264 4.67644 6.10084 9.46701 -0.162842 -0.277541 -0.067764 7.53114 4.63152 9.13431 1.141597 0.145204 -0.838125 4.63968 5.12435 9.35246 0.396831 0.121873 0.283103 8.71943 3.65912 11.16544 1.460396 -0.374847 -0.529950 6.58226 4.90847 11.55063 0.541631 -0.455468 0.605572 7.54968 3.88755 11.94815 -1.875625 0.586114 1.092268 ----------------------------------------------------------------------------------- total drift: 0.000046 -0.000680 0.010340 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7332107232 eV energy without entropy= -454.7334256574 energy(sigma->0) = -454.73328237 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.791 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.792 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.203 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.203 7.792 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.197 7.836 20 0.366 0.274 7.198 7.837 21 0.365 0.272 7.198 7.836 22 0.366 0.273 7.198 7.837 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.274 7.199 7.837 27 0.365 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.198 7.836 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.836 32 0.366 0.273 7.195 7.834 33 0.367 0.277 7.188 7.831 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.193 7.834 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.198 7.836 41 0.367 0.275 7.198 7.840 42 0.366 0.274 7.198 7.839 43 0.367 0.275 7.200 7.842 44 0.366 0.275 7.199 7.840 45 0.366 0.274 7.202 7.843 46 0.366 0.274 7.198 7.837 47 0.366 0.275 7.196 7.836 48 0.365 0.273 7.199 7.837 49 0.360 0.224 7.201 7.785 50 0.374 0.212 7.208 7.794 51 0.363 0.212 7.208 7.783 52 0.375 0.214 7.207 7.796 53 0.372 0.217 7.216 7.805 54 0.375 0.214 7.204 7.793 55 0.376 0.216 7.207 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.214 7.203 7.792 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.793 60 0.378 0.218 7.216 7.812 61 0.377 0.217 7.200 7.794 62 0.384 0.227 7.222 7.832 63 0.376 0.216 7.203 7.794 64 0.376 0.216 7.203 7.795 65 1.142 0.625 0.344 2.111 66 1.111 0.609 0.315 2.035 67 1.153 0.639 0.343 2.135 68 1.170 0.619 0.345 2.134 69 0.150 0.634 0.000 0.783 70 0.148 0.636 0.000 0.784 71 0.155 0.628 0.000 0.783 72 0.156 0.620 0.000 0.776 73 0.520 0.702 0.114 1.336 -------------------------------------------------- tot 29.40 21.35 462.33 513.07 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): 11752.455 User time (sec): 10951.303 System time (sec): 801.152 Elapsed time (sec): 11760.267 Maximum memory used (kb): 223756. Average memory used (kb): N/A Minor page faults: 346010 Major page faults: 7 Voluntary context switches: 5354