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 2024.09.26 23:37:35 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 2 2.77 15 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.78 26 2.80 27 2.80 28 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 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 19 2.77 36 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78 44 2.78 7 2.80 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 23 2.77 38 2.77 25 2.78 26 2.78 18 2.78 3 2.80 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 28 2.77 24 2.77 17 2.77 27 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 38 2.77 31 2.77 22 2.77 37 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 23 2.77 31 2.77 21 2.77 24 2.77 39 2.77 20 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 32 2.78 46 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 17 2.77 27 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 24 2.77 18 2.77 31 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 29 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.329 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 49 2.77 43 2.77 34 2.78 27 2.78 42 2.78 35 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 36 2.77 35 2.77 47 2.77 33 2.78 43 2.78 40 2.78 51 2.80 55 2.80 53 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 35 2.77 20 2.77 34 2.77 55 2.77 44 2.77 38 2.77 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 21 2.77 38 2.77 39 2.77 48 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 41 2.77 45 2.77 40 2.77 37 2.77 39 2.77 36 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 22 2.77 46 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 62 2.77 19 2.77 42 2.77 38 2.77 43 2.78 44 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 53 2.80 49 2.80 44 0.829 0.327 0.158- 46 2.76 35 2.76 42 2.76 29 2.76 24 2.77 48 2.77 36 2.77 41 2.78 18 2.78 58 2.80 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 62 2.77 47 2.77 38 2.77 43 2.78 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.78 24 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.828 0.158- 43 2.77 53 2.77 32 2.77 45 2.77 40 2.77 48 2.77 34 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 40 2.76 32 2.76 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.413 0.410 0.235- 66 2.68 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.79 51 2.80 43 2.80 62 2.81 50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.410 0.235- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.79 55 2.79 51 2.79 62 2.79 43 2.80 34 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.77 51 2.79 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 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 57 2.77 63 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.237- 66 2.74 58 2.75 59 2.77 64 2.77 52 2.78 49 2.78 62 2.79 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.664 0.235- 66 2.14 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 43 2.79 60 2.79 53 2.79 49 2.81 63 0.161 0.912 0.237- 57 2.76 62 2.77 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 41 2.81 36 2.81 65 0.567 0.373 0.326- 71 1.28 66 1.95 66 0.457 0.558 0.300- 69 1.10 65 1.95 62 2.14 49 2.68 60 2.74 67 0.248 0.504 0.330- 70 1.00 68 1.59 68 0.103 0.646 0.329- 70 0.99 67 1.59 69 0.429 0.538 0.334- 66 1.10 70 0.151 0.550 0.317- 68 0.99 67 1.00 71 0.605 0.352 0.368- 65 1.28 72 0.325 0.480 0.392- 73 0.471 0.461 0.395- 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 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660730280 0.663055900 0.000709690 0.410958760 0.913074020 0.000541220 0.410938550 0.663144440 0.000770740 0.160765580 0.913101140 0.000978070 0.910683360 0.412930530 0.000744570 0.911086970 0.162719690 0.001065910 0.661001100 0.412937310 0.000848200 0.160994040 0.162955860 0.000704500 0.910791050 0.913046030 0.001117530 0.910499640 0.663212340 0.000601950 0.660710870 0.912994530 0.000780010 0.160758470 0.663131370 0.000633880 0.660992800 0.162718420 0.000938270 0.411139640 0.412808010 0.000749710 0.411011200 0.162804130 0.000891510 0.160905890 0.412843920 0.000602610 0.744325450 0.745852460 0.079787740 0.744683720 0.495486880 0.079835490 0.494448490 0.746146110 0.079694770 0.994328250 0.495737960 0.079399900 0.494566730 0.995734600 0.079970130 0.244745300 0.245878510 0.079840880 0.244622060 0.996212690 0.079698430 0.994987880 0.245396010 0.079907090 0.494640860 0.495716150 0.079647290 0.244278540 0.745804150 0.079698100 0.244562520 0.495526930 0.079418420 0.994513980 0.745620610 0.079789460 0.744964170 0.245235480 0.079939880 0.744353040 0.995699620 0.080108910 0.494606740 0.245648230 0.079945370 0.994883360 0.995084670 0.080407200 0.328509610 0.328225370 0.157481250 0.077779420 0.578167030 0.156746430 0.077719010 0.328150250 0.157347970 0.827884510 0.578025020 0.157292070 0.578112440 0.078646490 0.157916020 0.577960000 0.828618520 0.157730470 0.327816970 0.078965700 0.157742320 0.827694270 0.829222320 0.157570100 0.578686820 0.578284970 0.157235280 0.579359760 0.328006400 0.157344510 0.328065650 0.578602770 0.156851900 0.828924210 0.327405220 0.157670900 0.327188080 0.830217200 0.157100790 0.077911550 0.078509950 0.157932430 0.078373800 0.827943340 0.158144930 0.828483190 0.078184030 0.158071840 0.412704190 0.409795980 0.235486160 0.411651730 0.160430900 0.237024110 0.160033580 0.409969940 0.235391610 0.661936070 0.160844700 0.237136720 0.161465050 0.660988770 0.235902110 0.910927640 0.911570660 0.237294440 0.909438630 0.662085840 0.235477260 0.661146390 0.911638930 0.237078490 0.161157390 0.160780120 0.237016550 0.910839340 0.411187900 0.236772160 0.911488800 0.161072990 0.237346070 0.662706180 0.411063030 0.236664040 0.411329240 0.912016410 0.236911950 0.411931500 0.663618800 0.234912510 0.161462220 0.911997880 0.237116760 0.661387960 0.661765560 0.236863550 0.567061280 0.372689630 0.326185090 0.456776020 0.557848160 0.299582980 0.247744710 0.504483140 0.330005600 0.102884930 0.646097090 0.329356240 0.429459660 0.538242520 0.334014990 0.151108000 0.550252110 0.317059800 0.605476000 0.351769440 0.368419540 0.324936620 0.479627140 0.391851490 0.471162430 0.461048520 0.394964540 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) 0.030065516 -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 0.970587 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 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66073028 0.66305590 0.00070969 0.41095876 0.91307402 0.00054122 0.41093855 0.66314444 0.00077074 0.16076558 0.91310114 0.00097807 0.91068336 0.41293053 0.00074457 0.91108697 0.16271969 0.00106591 0.66100110 0.41293731 0.00084820 0.16099404 0.16295586 0.00070450 0.91079105 0.91304603 0.00111753 0.91049964 0.66321234 0.00060195 0.66071087 0.91299453 0.00078001 0.16075847 0.66313137 0.00063388 0.66099280 0.16271842 0.00093827 0.41113964 0.41280801 0.00074971 0.41101120 0.16280413 0.00089151 0.16090589 0.41284392 0.00060261 0.74432545 0.74585246 0.07978774 0.74468372 0.49548688 0.07983549 0.49444849 0.74614611 0.07969477 0.99432825 0.49573796 0.07939990 0.49456673 0.99573460 0.07997013 0.24474530 0.24587851 0.07984088 0.24462206 0.99621269 0.07969843 0.99498788 0.24539601 0.07990709 0.49464086 0.49571615 0.07964729 0.24427854 0.74580415 0.07969810 0.24456252 0.49552693 0.07941842 0.99451398 0.74562061 0.07978946 0.74496417 0.24523548 0.07993988 0.74435304 0.99569962 0.08010891 0.49460674 0.24564823 0.07994537 0.99488336 0.99508467 0.08040720 0.32850961 0.32822537 0.15748125 0.07777942 0.57816703 0.15674643 0.07771901 0.32815025 0.15734797 0.82788451 0.57802502 0.15729207 0.57811244 0.07864649 0.15791602 0.57796000 0.82861852 0.15773047 0.32781697 0.07896570 0.15774232 0.82769427 0.82922232 0.15757010 0.57868682 0.57828497 0.15723528 0.57935976 0.32800640 0.15734451 0.32806565 0.57860277 0.15685190 0.82892421 0.32740522 0.15767090 0.32718808 0.83021720 0.15710079 0.07791155 0.07850995 0.15793243 0.07837380 0.82794334 0.15814493 0.82848319 0.07818403 0.15807184 0.41270419 0.40979598 0.23548616 0.41165173 0.16043090 0.23702411 0.16003358 0.40996994 0.23539161 0.66193607 0.16084470 0.23713672 0.16146505 0.66098877 0.23590211 0.91092764 0.91157066 0.23729444 0.90943863 0.66208584 0.23547726 0.66114639 0.91163893 0.23707849 0.16115739 0.16078012 0.23701655 0.91083934 0.41118790 0.23677216 0.91148880 0.16107299 0.23734607 0.66270618 0.41106303 0.23666404 0.41132924 0.91201641 0.23691195 0.41193150 0.66361880 0.23491251 0.16146222 0.91199788 0.23711676 0.66138796 0.66176556 0.23686355 0.56706128 0.37268963 0.32618509 0.45677602 0.55784816 0.29958298 0.24774471 0.50448314 0.33000560 0.10288493 0.64609709 0.32935624 0.42945966 0.53824252 0.33401499 0.15110800 0.55025211 0.31705980 0.60547600 0.35176944 0.36841954 0.32493662 0.47962714 0.39185149 0.47116243 0.46104852 0.39496454 position of ions in cartesian coordinates (Angst): 11.00106645 6.36635531 0.02061821 9.61783757 8.76691337 0.01572375 8.23214160 6.36720543 0.02239186 6.84412142 8.76717376 0.02841529 12.38571372 3.96476748 0.02163155 11.00315745 1.56235901 0.03096726 9.61754933 3.96483258 0.02464226 2.68826216 1.56462661 0.02046742 15.15927248 8.76664462 0.03246694 13.77110131 6.36785737 0.01748810 12.38637332 8.76615014 0.02266117 5.45834790 6.36707993 0.01841574 8.23038163 1.56234682 0.02725901 6.84664381 3.96359110 0.02178088 5.45933603 1.56316977 0.02590052 4.07252659 3.96393589 0.01750727 12.38685616 7.16132948 2.31802631 11.00293942 4.75743527 2.31941356 9.61812340 7.16414898 2.31532531 13.77211493 4.75984603 2.30675862 11.00301540 9.56058193 2.32332518 4.07648140 2.36081144 2.31957015 8.23455438 9.56517233 2.31543164 12.39167033 2.35617870 2.32149371 8.23201045 4.75963662 2.31394590 6.84261882 7.16086563 2.31542205 5.45836825 4.75781982 2.30729667 15.15938585 7.15910337 2.31807628 9.61879284 2.35463737 2.32244634 13.77217706 9.56024607 2.32735707 6.84539338 2.35860040 2.32260584 16.54637245 9.55434160 2.33602312 5.46165347 3.15146781 4.57521019 4.06737206 5.55129174 4.55386189 2.68074701 3.15074654 4.57133808 12.38292414 5.54992822 4.56971405 6.84544699 0.75512713 4.58784130 11.00118867 7.95601082 4.58245063 4.07221595 0.75819204 4.58279490 13.77331442 7.96180822 4.57779149 9.62153556 5.55242414 4.56806416 8.24158987 3.14936536 4.57123756 6.84468570 5.55547551 4.55692605 11.00515309 3.14359311 4.58071998 8.22976795 7.97136060 4.56415690 1.29901339 0.75381614 4.58831805 5.45858415 7.94952805 4.59449169 9.61871857 0.75068680 4.59236825 6.84729279 3.93467099 6.84144098 5.45328164 1.54038311 6.88612214 4.04692361 3.93634127 6.83869408 8.23045270 1.54435623 6.88939373 5.45430428 6.34650768 6.85352533 15.15260820 8.75247880 6.89397588 13.75309330 6.35704124 6.84118242 12.38368719 8.75313430 6.88770201 2.67801210 1.54373616 6.88590250 12.37778288 3.94803556 6.87880239 10.99848410 1.54654816 6.89547585 9.62606340 3.94683661 6.87566124 9.61608224 8.75675869 6.88286362 8.24577993 6.37176001 6.82477507 6.84572913 8.75658077 6.88881385 11.00120514 6.35396606 6.88145749 8.35293708 3.57839302 9.47646368 8.15663243 5.35619937 8.70360822 5.54329716 4.84381319 9.58745871 4.72228114 6.20352468 9.56859324 7.74509584 5.16795510 9.70394116 4.72561368 5.28326562 9.21135200 8.66286719 3.37752705 10.70347633 6.26132809 4.60515740 11.38423100 7.77952923 4.42677411 11.47467261 -------------------------------------------------------------------------------------------------------- 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 : 8984 total energy-change (2. order) : 0.4219326E+04 (-0.2537332E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14367.836323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005111 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742594 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403928.61735497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.95848973 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00031346 eigenvalues EBANDS = 2485.55212686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4219.32557675 eV energy without entropy = 4219.32526329 energy(sigma->0) = 4219.32547227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4320756E+04 (-0.3916997E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14367.836323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005111 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742594 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403928.61735497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.95848973 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00281227 eigenvalues EBANDS = -1835.20588897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.42994027 eV energy without entropy = -101.43275254 energy(sigma->0) = -101.43087770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3237752E+03 (-0.3024028E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14367.836323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005111 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742594 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403928.61735497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.95848973 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00944837 eigenvalues EBANDS = -2158.98769380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.20510900 eV energy without entropy = -425.21455737 energy(sigma->0) = -425.20825846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8730465E+01 (-0.8614855E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14367.836323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005111 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742594 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403928.61735497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.95848973 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01068477 eigenvalues EBANDS = -2167.71939480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.93557361 eV energy without entropy = -433.94625838 energy(sigma->0) = -433.93913520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10952 total energy-change (2. order) :-0.2949506E+00 (-0.2942196E+00) number of electron 674.0000010 magnetization 69.8641222 augmentation part 188.1814842 magnetization 53.6580229 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14367.836323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97106E+01 rms(broyden)= 0.97102E+01 rms(prec ) = 0.97913E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742594 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403928.61735497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.95848973 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01069662 eigenvalues EBANDS = -2168.01435729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.23052425 eV energy without entropy = -434.24122087 energy(sigma->0) = -434.23408979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9672 total energy-change (2. order) : 0.4291437E+02 (-0.1068603E+02) number of electron 674.0000010 magnetization 67.7620586 augmentation part 200.2213636 magnetization 51.6472479 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.973284 electrons x Angstroem Tr[quadrupol] -14354.510275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027713 eV added-field ion interaction 11.109366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78700E+01 rms(broyden)= 0.78688E+01 rms(prec ) = 0.86640E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7442 0.7442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.73396809 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403071.72546880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40847178 PAW double counting = 51834.32984314 -50126.21101573 entropy T*S EENTRO = 0.02001494 eigenvalues EBANDS = -2907.79462314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.31615771 eV energy without entropy = -391.33617264 energy(sigma->0) = -391.32282935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11343 total energy-change (2. order) :-0.4055641E+03 (-0.3911638E+02) number of electron 674.0000009 magnetization 66.4755982 augmentation part 181.6973625 magnetization 46.8045181 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -6.742763 electrons x Angstroem Tr[quadrupol] -14364.226349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.330068 eV added-field ion interaction -318.377492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14989E+02 rms(broyden)= 0.14988E+02 rms(prec ) = 0.20389E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5010 0.8795 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1033.94475491 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403896.08870072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.91157269 PAW double counting = 54661.06664358 -52975.58733929 entropy T*S EENTRO = 0.01287808 eigenvalues EBANDS = -2126.06272090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -796.88025963 eV energy without entropy = -796.89313771 energy(sigma->0) = -796.88455232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10017 total energy-change (2. order) : 0.3193096E+03 (-0.9962998E+01) number of electron 674.0000010 magnetization 62.8804832 augmentation part 195.0674417 magnetization 51.9212623 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.044875 electrons x Angstroem Tr[quadrupol] -14372.357784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031939 eV added-field ion interaction 43.101562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83201E+01 rms(broyden)= 0.83196E+01 rms(prec ) = 0.93734E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5869 1.2915 0.3335 0.1357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.72193727 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403743.03639676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.70160151 PAW double counting = 56252.57979631 -54587.77662251 entropy T*S EENTRO = -0.01598746 eigenvalues EBANDS = -2300.66763077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.57065039 eV energy without entropy = -477.55466293 energy(sigma->0) = -477.56532124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10295 total energy-change (2. order) : 0.5985102E+02 (-0.7480333E+01) number of electron 674.0000010 magnetization 59.6222698 augmentation part 200.2968552 magnetization 50.9495117 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.699050 electrons x Angstroem Tr[quadrupol] -14348.451965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014296 eV added-field ion interaction -22.579027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60952E+01 rms(broyden)= 0.60950E+01 rms(prec ) = 0.82594E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7104 1.7820 0.6350 0.3123 0.1123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.05899144 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403003.16708877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.58034385 PAW double counting = 59573.08858720 -57945.87187469 entropy T*S EENTRO = -0.00103602 eigenvalues EBANDS = -2884.33020540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71963036 eV energy without entropy = -417.71859435 energy(sigma->0) = -417.71928502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10238 total energy-change (2. order) : 0.5184508E+02 (-0.2774827E+01) number of electron 674.0000010 magnetization 57.5972091 augmentation part 199.9571605 magnetization 41.7734273 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.296189 electrons x Angstroem Tr[quadrupol] -14376.731708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.049151 eV added-field ion interaction -34.131730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23708E+01 rms(broyden)= 0.23705E+01 rms(prec ) = 0.25676E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7136 1.9930 0.5788 0.5788 0.3043 0.1130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.47143381 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403658.59396549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.31239112 PAW double counting = 60750.53263373 -59124.95550940 entropy T*S EENTRO = -0.02565480 eigenvalues EBANDS = -2169.53853249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.87455150 eV energy without entropy = -365.84889670 energy(sigma->0) = -365.86599990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) :-0.1099622E+01 (-0.1356797E+01) number of electron 674.0000010 magnetization 56.3700841 augmentation part 201.3529169 magnetization 41.0228244 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.084264 electrons x Angstroem Tr[quadrupol] -14369.523742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction -2.721701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19191E+01 rms(broyden)= 0.19185E+01 rms(prec ) = 0.20072E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6903 2.0670 0.5848 0.5848 0.4858 0.3061 0.1130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.93040573 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403479.44383612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.96373655 PAW double counting = 61366.34570859 -59748.03769967 entropy T*S EENTRO = -0.00695844 eigenvalues EBANDS = -2369.64818217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.97417351 eV energy without entropy = -366.96721507 energy(sigma->0) = -366.97185403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10267 total energy-change (2. order) :-0.1858420E+01 (-0.4006037E+00) number of electron 674.0000011 magnetization 54.6308632 augmentation part 201.1240560 magnetization 37.9353822 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.330210 electrons x Angstroem Tr[quadrupol] -14369.398633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003190 eV added-field ion interaction 10.665636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14742E+01 rms(broyden)= 0.14741E+01 rms(prec ) = 0.16603E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6923 2.0861 0.7287 0.7287 0.5832 0.1130 0.3232 0.2829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.31476052 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403488.17777551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.71948184 PAW double counting = 61470.60746663 -59851.98627908 entropy T*S EENTRO = 0.00085981 eigenvalues EBANDS = -2375.23375958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.83259337 eV energy without entropy = -368.83345317 energy(sigma->0) = -368.83287997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10210 total energy-change (2. order) :-0.3411200E+01 (-0.2581890E+00) number of electron 674.0000010 magnetization 53.0388322 augmentation part 200.8223638 magnetization 37.0329094 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.372547 electrons x Angstroem Tr[quadrupol] -14366.453795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004060 eV added-field ion interaction 9.810053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12369E+01 rms(broyden)= 0.12368E+01 rms(prec ) = 0.13054E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6999 1.9641 0.9127 0.9127 0.5722 0.5722 0.1130 0.2984 0.2541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.45830728 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403450.97383256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.52816110 PAW double counting = 61466.16503342 -59846.16989484 entropy T*S EENTRO = -0.00346307 eigenvalues EBANDS = -2414.17075660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.24379325 eV energy without entropy = -372.24033018 energy(sigma->0) = -372.24263890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10327 total energy-change (2. order) :-0.5398672E+01 (-0.2189333E+00) number of electron 674.0000010 magnetization 51.0455351 augmentation part 200.6099609 magnetization 35.2937607 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.357363 electrons x Angstroem Tr[quadrupol] -14365.217011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003736 eV added-field ion interaction 20.072547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12909E+01 rms(broyden)= 0.12908E+01 rms(prec ) = 0.13739E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6787 1.6225 1.3266 1.0108 0.6264 0.6264 0.1130 0.3040 0.2396 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.72112580 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403427.84010143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.00748017 PAW double counting = 61349.28024162 -59727.45056210 entropy T*S EENTRO = -0.00175724 eigenvalues EBANDS = -2451.28154438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.64246554 eV energy without entropy = -377.64070830 energy(sigma->0) = -377.64187980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10388 total energy-change (2. order) :-0.3471707E+01 (-0.1364970E+00) number of electron 674.0000010 magnetization 48.6430400 augmentation part 200.4458488 magnetization 33.2859470 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.467760 electrons x Angstroem Tr[quadrupol] -14364.901019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006401 eV added-field ion interaction 17.899678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90569E+00 rms(broyden)= 0.90567E+00 rms(prec ) = 0.93982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7157 1.7407 1.7407 0.8755 0.6307 0.6307 0.6074 0.1130 0.3046 0.3046 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.54559156 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403427.17864022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73151483 PAW double counting = 61224.52939281 -59601.06439155 entropy T*S EENTRO = -0.00486568 eigenvalues EBANDS = -2452.59542589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.11417212 eV energy without entropy = -381.10930644 energy(sigma->0) = -381.11255023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10763 total energy-change (2. order) :-0.5039036E+01 (-0.1182429E+00) number of electron 674.0000010 magnetization 46.6911226 augmentation part 200.4001680 magnetization 31.8900801 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.664841 electrons x Angstroem Tr[quadrupol] -14364.645377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012931 eV added-field ion interaction 35.359497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79762E+00 rms(broyden)= 0.79758E+00 rms(prec ) = 0.83651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7090 1.8137 1.8137 0.8139 0.8139 0.6329 0.6329 0.1130 0.3437 0.3374 0.2754 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.99888048 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403415.43950257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06417750 PAW double counting = 61262.70947241 -59640.01343620 entropy T*S EENTRO = -0.00752541 eigenvalues EBANDS = -2482.38792654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.15320832 eV energy without entropy = -386.14568291 energy(sigma->0) = -386.15069985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10512 total energy-change (2. order) :-0.3131047E+01 (-0.6566956E-01) number of electron 674.0000010 magnetization 43.4398099 augmentation part 200.4120286 magnetization 29.0292756 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.742096 electrons x Angstroem Tr[quadrupol] -14364.381759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016111 eV added-field ion interaction 48.324803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59966E+00 rms(broyden)= 0.59964E+00 rms(prec ) = 0.61286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7418 1.9748 1.9748 0.9685 0.9685 0.6300 0.6300 0.5639 0.1130 0.3140 0.2837 0.2735 0.2070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.96100708 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403400.46422436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.64834053 PAW double counting = 61283.61367540 -59661.56300654 entropy T*S EENTRO = -0.01234597 eigenvalues EBANDS = -2510.39035312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.28425497 eV energy without entropy = -389.27190900 energy(sigma->0) = -389.28013965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11371 total energy-change (2. order) :-0.4515063E+01 (-0.1204310E+00) number of electron 674.0000010 magnetization 40.7264855 augmentation part 200.4152935 magnetization 27.5830297 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.754594 electrons x Angstroem Tr[quadrupol] -14364.114751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016658 eV added-field ion interaction 51.390074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57655E+00 rms(broyden)= 0.57654E+00 rms(prec ) = 0.59098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7819 2.2344 2.2344 1.0911 1.0911 0.6008 0.6008 0.5671 0.5671 0.1130 0.3046 0.3046 0.2478 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.02573033 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403391.54965697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.52158557 PAW double counting = 61220.47309466 -59598.34921532 entropy T*S EENTRO = -0.02071704 eigenvalues EBANDS = -2523.82279151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.79931826 eV energy without entropy = -393.77860122 energy(sigma->0) = -393.79241258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11408 total energy-change (2. order) :-0.2695842E+01 (-0.7955668E-01) number of electron 674.0000010 magnetization 37.2932593 augmentation part 200.3566931 magnetization 25.1953162 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.717841 electrons x Angstroem Tr[quadrupol] -14364.478568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015075 eV added-field ion interaction 48.887098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60674E+00 rms(broyden)= 0.60673E+00 rms(prec ) = 0.63296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8232 2.7410 2.4379 1.2410 1.2410 0.6121 0.6121 0.6132 0.6132 0.1130 0.3094 0.3094 0.2545 0.2066 0.2207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.52433793 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403399.94014011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.88320964 PAW double counting = 61150.07179384 -59527.42594262 entropy T*S EENTRO = -0.01718109 eigenvalues EBANDS = -2514.51388981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.49516020 eV energy without entropy = -396.47797911 energy(sigma->0) = -396.48943317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11875 total energy-change (2. order) :-0.3255929E+01 (-0.9849217E-01) number of electron 674.0000010 magnetization 32.6969861 augmentation part 200.2672990 magnetization 21.7172786 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.644089 electrons x Angstroem Tr[quadrupol] -14365.260990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012136 eV added-field ion interaction 41.942673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50253E+00 rms(broyden)= 0.50252E+00 rms(prec ) = 0.51710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8810 3.7880 2.3052 1.3688 1.3688 0.6265 0.6265 0.6083 0.6083 0.5360 0.1130 0.3003 0.3003 0.2575 0.2075 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.58285122 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403419.30461851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.65169884 PAW double counting = 61066.86703873 -59443.47901340 entropy T*S EENTRO = -0.01402420 eigenvalues EBANDS = -2489.97767376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.75108904 eV energy without entropy = -399.73706484 energy(sigma->0) = -399.74641431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12487 total energy-change (2. order) :-0.4405675E+01 (-0.1477882E+00) number of electron 674.0000010 magnetization 25.6450662 augmentation part 200.0585856 magnetization 16.1857965 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.496202 electrons x Angstroem Tr[quadrupol] -14366.779570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007203 eV added-field ion interaction 27.870903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44673E+00 rms(broyden)= 0.44671E+00 rms(prec ) = 0.46059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9753 5.2613 2.2815 1.4972 1.4972 0.7627 0.7627 0.6231 0.6231 0.5840 0.1130 0.3376 0.3032 0.3032 0.2520 0.2079 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.51601458 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403453.30773986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.28483403 PAW double counting = 60990.48060013 -59366.38480367 entropy T*S EENTRO = -0.01349675 eigenvalues EBANDS = -2443.65482429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.15676381 eV energy without entropy = -404.14326706 energy(sigma->0) = -404.15226490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13390 total energy-change (2. order) :-0.4819717E+01 (-0.2461218E+00) number of electron 674.0000010 magnetization 22.6569885 augmentation part 199.8760972 magnetization 16.1702649 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.225617 electrons x Angstroem Tr[quadrupol] -14369.921718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001489 eV added-field ion interaction 19.404089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49668E+00 rms(broyden)= 0.49665E+00 rms(prec ) = 0.52097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9618 5.6766 2.3208 1.5265 1.5265 0.7833 0.7833 0.6216 0.6216 0.5764 0.1130 0.3449 0.3035 0.3035 0.2484 0.2092 0.1958 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.05491469 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403497.31704340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32794600 PAW double counting = 60902.71245959 -59278.30960834 entropy T*S EENTRO = -0.02896655 eigenvalues EBANDS = -2392.33883512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.97648110 eV energy without entropy = -408.94751456 energy(sigma->0) = -408.96682559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11374 total energy-change (2. order) :-0.1024509E+01 (-0.3759763E-01) number of electron 674.0000010 magnetization 22.9175472 augmentation part 199.8400738 magnetization 17.8377279 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.107141 electrons x Angstroem Tr[quadrupol] -14371.071276 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000336 eV added-field ion interaction 10.493338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49782E+00 rms(broyden)= 0.49781E+00 rms(prec ) = 0.52203E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9234 5.6415 2.2986 1.5159 1.5159 0.7918 0.7918 0.6216 0.6216 0.5811 0.2488 0.1130 0.3649 0.3016 0.3016 0.2541 0.2541 0.2076 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.14531652 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403514.74826352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.49088784 PAW double counting = 60857.60414517 -59233.13347116 entropy T*S EENTRO = -0.02986713 eigenvalues EBANDS = -2366.25239012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.00099038 eV energy without entropy = -409.97112325 energy(sigma->0) = -409.99103467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10550 total energy-change (2. order) : 0.9569191E-01 (-0.2222332E-02) number of electron 674.0000010 magnetization 23.3531494 augmentation part 199.8408720 magnetization 18.1313710 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.041014 electrons x Angstroem Tr[quadrupol] -14370.816234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 2.181315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52189E+00 rms(broyden)= 0.52189E+00 rms(prec ) = 0.57010E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9235 5.8601 2.3294 1.4839 1.4839 0.6868 0.8130 0.8130 0.6238 0.6238 0.5908 0.1130 0.3897 0.3124 0.2852 0.2852 0.2572 0.2071 0.1971 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.83358003 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403513.34149289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60424344 PAW double counting = 60861.61965266 -59237.15711151 entropy T*S EENTRO = -0.02885222 eigenvalues EBANDS = -2359.35796999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.90529847 eV energy without entropy = -409.87644625 energy(sigma->0) = -409.89568106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) : 0.2570291E+00 (-0.1971657E-02) number of electron 674.0000010 magnetization 25.1045672 augmentation part 199.8389044 magnetization 19.5357711 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.040427 electrons x Angstroem Tr[quadrupol] -14371.094691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction 1.305762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46415E+00 rms(broyden)= 0.46415E+00 rms(prec ) = 0.46848E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 5.9192 2.3223 1.6702 1.4902 1.4902 0.8505 0.8505 0.6254 0.6254 0.5688 0.1130 0.4150 0.4150 0.3158 0.2960 0.2960 0.2520 0.2077 0.1942 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.95802856 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403520.99957781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86219871 PAW double counting = 60850.24570691 -59225.58601270 entropy T*S EENTRO = -0.03269955 eigenvalues EBANDS = -2351.01856554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.64826941 eV energy without entropy = -409.61556986 energy(sigma->0) = -409.63736956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13316 total energy-change (2. order) :-0.3935415E+00 (-0.1329327E-01) number of electron 674.0000010 magnetization 26.8426716 augmentation part 199.8369247 magnetization 20.5190154 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.183460 electrons x Angstroem Tr[quadrupol] -14371.653266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000985 eV added-field ion interaction 3.736184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79893E+00 rms(broyden)= 0.79892E+00 rms(prec ) = 0.99362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9388 5.7871 2.2252 2.3083 1.5074 1.5074 0.8618 0.8618 0.6266 0.6266 0.5489 0.4143 0.4143 0.1130 0.3251 0.2956 0.2956 0.2507 0.2076 0.1944 0.1716 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.38751406 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403535.39902498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92811558 PAW double counting = 60848.40081227 -59223.59568896 entropy T*S EENTRO = -0.02340240 eigenvalues EBANDS = -2339.66278847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.04181090 eV energy without entropy = -410.01840850 energy(sigma->0) = -410.03401010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12416 total energy-change (2. order) : 0.1231064E+01 (-0.8143296E-02) number of electron 674.0000010 magnetization 25.4840682 augmentation part 199.8525469 magnetization 18.4313254 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.370168 electrons x Angstroem Tr[quadrupol] -14372.043112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004009 eV added-field ion interaction 25.209496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95118E+00 rms(broyden)= 0.95117E+00 rms(prec ) = 0.12418E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9001 5.9670 2.3039 1.4846 1.5060 1.5060 0.8584 0.8584 0.4932 0.6303 0.6303 0.5468 0.4546 0.4546 0.1130 0.3271 0.3004 0.3004 0.2500 0.2353 0.2077 0.1941 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.85780224 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403530.72476598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.43911972 PAW double counting = 60872.83562821 -59248.14572908 entropy T*S EENTRO = -0.02974783 eigenvalues EBANDS = -2365.96570597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.81074668 eV energy without entropy = -408.78099885 energy(sigma->0) = -408.80083073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) : 0.5002068E+00 (-0.2915169E-02) number of electron 674.0000010 magnetization 23.5870474 augmentation part 199.8428974 magnetization 17.2215038 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.265112 electrons x Angstroem Tr[quadrupol] -14372.118880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002056 eV added-field ion interaction 9.354008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98232E+00 rms(broyden)= 0.98232E+00 rms(prec ) = 0.12735E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9141 6.2873 2.2859 1.3376 1.3376 1.5096 1.5096 0.8585 0.8585 0.6350 0.6350 0.5374 0.4596 0.4596 0.1130 0.3359 0.3025 0.3025 0.2454 0.2302 0.2082 0.2082 0.1942 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.00426640 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403539.45130840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.97597878 PAW double counting = 60856.16417491 -59231.40075340 entropy T*S EENTRO = -0.02606206 eigenvalues EBANDS = -2341.49948818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.31053992 eV energy without entropy = -408.28447787 energy(sigma->0) = -408.30185257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11350 total energy-change (2. order) :-0.1994176E+00 (-0.3923770E-02) number of electron 674.0000010 magnetization 24.5281129 augmentation part 199.8313399 magnetization 19.1118413 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.213006 electrons x Angstroem Tr[quadrupol] -14372.865682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001327 eV added-field ion interaction 5.608965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10784E+01 rms(broyden)= 0.10783E+01 rms(prec ) = 0.14142E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8904 6.3755 2.2801 1.4381 1.4381 1.5105 1.5105 0.8602 0.8602 0.6353 0.6353 0.5337 0.4543 0.4543 0.1130 0.3362 0.3020 0.3020 0.2481 0.2137 0.2137 0.2080 0.1944 0.1719 0.0799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.25995248 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403551.49839350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.95727569 PAW double counting = 60839.37918395 -59214.56532546 entropy T*S EENTRO = -0.01546531 eigenvalues EBANDS = -2325.94983741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.50995755 eV energy without entropy = -408.49449224 energy(sigma->0) = -408.50480244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) : 0.7626052E+00 (-0.6707676E-03) number of electron 674.0000010 magnetization 25.2117436 augmentation part 199.8416761 magnetization 19.3265945 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.232782 electrons x Angstroem Tr[quadrupol] -14372.457734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001585 eV added-field ion interaction 4.740638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10491E+01 rms(broyden)= 0.10491E+01 rms(prec ) = 0.13727E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8638 6.3352 2.2837 1.5103 1.5103 1.1669 1.1669 0.8601 0.8601 0.5864 0.6375 0.6375 0.5323 0.4272 0.4272 0.1130 0.3451 0.3088 0.3088 0.2892 0.2892 0.2503 0.2077 0.1943 0.1764 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.39136785 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403546.32470232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.67531522 PAW double counting = 60846.88098298 -59222.10141565 entropy T*S EENTRO = -0.02114324 eigenvalues EBANDS = -2330.17040921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.74735234 eV energy without entropy = -407.72620910 energy(sigma->0) = -407.74030459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10117 total energy-change (2. order) : 0.3552030E-01 (-0.4330549E-03) number of electron 674.0000010 magnetization 27.3119483 augmentation part 199.8476944 magnetization 21.0835967 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.242715 electrons x Angstroem Tr[quadrupol] -14372.068694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001723 eV added-field ion interaction 2.770429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10527E+01 rms(broyden)= 0.10527E+01 rms(prec ) = 0.13801E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9512 6.2555 3.3453 2.2856 1.5074 1.5074 1.1242 1.1242 0.8692 0.8692 0.6410 0.6410 0.4548 0.4548 0.5008 0.5008 0.1130 0.3720 0.3221 0.2955 0.2955 0.2517 0.2473 0.2078 0.1940 0.1808 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.42102022 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403543.23925404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.74943853 PAW double counting = 60851.64609745 -59226.88473453 entropy T*S EENTRO = -0.02495340 eigenvalues EBANDS = -2331.30209828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.71183204 eV energy without entropy = -407.68687864 energy(sigma->0) = -407.70351424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11884 total energy-change (2. order) : 0.4319085E+00 (-0.1865804E-02) number of electron 674.0000010 magnetization 32.7073820 augmentation part 199.8681856 magnetization 25.3411072 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.281361 electrons x Angstroem Tr[quadrupol] -14371.301099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002316 eV added-field ion interaction 2.372071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10606E+01 rms(broyden)= 0.10606E+01 rms(prec ) = 0.13959E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0702 6.7256 6.1515 2.2101 1.5278 1.5278 1.3154 1.3154 0.8666 0.8666 0.6306 0.6306 0.5197 0.5197 0.5041 0.5041 0.4869 0.1130 0.3516 0.3048 0.3048 0.2684 0.2582 0.2400 0.2078 0.1939 0.1812 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.02207003 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403534.53557995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.32749712 PAW double counting = 60864.61344875 -59239.91374782 entropy T*S EENTRO = -0.03268048 eigenvalues EBANDS = -2339.68358317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.27992351 eV energy without entropy = -407.24724303 energy(sigma->0) = -407.26903001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15538 total energy-change (2. order) : 0.1281132E+01 (-0.1230870E-01) number of electron 674.0000010 magnetization 38.2290279 augmentation part 199.9100271 magnetization 28.3311870 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.342818 electrons x Angstroem Tr[quadrupol] -14369.463540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003438 eV added-field ion interaction 3.913031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94206E+00 rms(broyden)= 0.94205E+00 rms(prec ) = 0.12078E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1182 8.9573 5.9526 2.1742 1.5318 1.5318 1.3887 1.3887 0.8526 0.8526 0.6305 0.6305 0.5378 0.5378 0.5207 0.5130 0.5130 0.1130 0.3658 0.3032 0.3032 0.2761 0.2620 0.2455 0.2078 0.1940 0.1798 0.1726 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.56190748 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403507.30963677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.75015179 PAW double counting = 60913.13751747 -59288.76458427 entropy T*S EENTRO = -0.00684957 eigenvalues EBANDS = -2368.28994973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.99879158 eV energy without entropy = -405.99194201 energy(sigma->0) = -405.99650839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15133 total energy-change (2. order) : 0.3152268E+00 (-0.9982441E-02) number of electron 674.0000010 magnetization 23.7740983 augmentation part 199.9103996 magnetization 13.3287762 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.445941 electrons x Angstroem Tr[quadrupol] -14367.822625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005818 eV added-field ion interaction 11.742674 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10834E+01 rms(broyden)= 0.10834E+01 rms(prec ) = 0.12794E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9900 7.1810 4.5913 2.1071 1.6319 1.6319 1.2002 1.2002 0.6825 0.8427 0.8427 0.6250 0.6250 0.5559 0.5559 0.5817 0.5817 0.4510 0.1130 0.3604 0.3031 0.3031 0.2839 0.2584 0.2459 0.2077 0.2023 0.1936 0.1816 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.38917095 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403481.80689411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.37396716 PAW double counting = 60963.85244633 -59339.78975826 entropy T*S EENTRO = 0.00280923 eigenvalues EBANDS = -2401.62795808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.68356477 eV energy without entropy = -405.68637400 energy(sigma->0) = -405.68450118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17493 total energy-change (2. order) :-0.2945072E+01 (-0.6601130E-01) number of electron 674.0000010 magnetization 17.2066371 augmentation part 199.8585159 magnetization 11.0277065 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.049073 electrons x Angstroem Tr[quadrupol] -14372.087779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction 0.999376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63280E+00 rms(broyden)= 0.63276E+00 rms(prec ) = 0.72358E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0319 8.8727 2.6584 2.6584 2.0882 1.8041 1.8041 1.0126 1.0126 0.8536 0.8536 0.6201 0.6201 0.6037 0.6037 0.6225 0.6225 0.5128 0.1130 0.3742 0.3206 0.3045 0.3045 0.2730 0.2556 0.2408 0.2077 0.1958 0.1932 0.1816 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.65162047 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403530.68517677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.27936235 PAW double counting = 60880.58967293 -59256.55578909 entropy T*S EENTRO = -0.02546451 eigenvalues EBANDS = -2340.80551438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.62863699 eV energy without entropy = -408.60317248 energy(sigma->0) = -408.62014882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16695 total energy-change (2. order) :-0.1813569E+01 (-0.2621509E-01) number of electron 674.0000010 magnetization 0.8470365 augmentation part 199.8398933 magnetization -2.3561156 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.156446 electrons x Angstroem Tr[quadrupol] -14374.519169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000716 eV added-field ion interaction -2.719265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60167E+00 rms(broyden)= 0.60165E+00 rms(prec ) = 0.64291E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2538 15.4649 2.8644 2.8644 2.2066 1.9724 1.9724 1.0521 1.0521 0.8201 0.8201 0.6906 0.6906 0.6393 0.6393 0.5626 0.5626 0.5419 0.1130 0.3798 0.3253 0.3253 0.3055 0.3055 0.2683 0.2543 0.2373 0.2078 0.1939 0.1702 0.1814 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.93233404 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403550.96909334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25337484 PAW double counting = 60848.94221398 -59225.28718298 entropy T*S EENTRO = -0.01163117 eigenvalues EBANDS = -2316.22487323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.44220585 eV energy without entropy = -410.43057468 energy(sigma->0) = -410.43832879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17682 total energy-change (2. order) :-0.7617080E+00 (-0.7315436E-01) number of electron 674.0000010 magnetization -3.3226000 augmentation part 199.9014170 magnetization -3.1246984 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.519202 electrons x Angstroem Tr[quadrupol] -14380.634386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007886 eV added-field ion interaction -10.573621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54440E+00 rms(broyden)= 0.54437E+00 rms(prec ) = 0.70164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2991 17.9748 2.8635 2.8635 2.1186 1.9451 1.9451 1.0409 1.0409 0.8355 0.8355 0.6982 0.6982 0.6258 0.6258 0.5837 0.5837 0.5577 0.4225 0.1130 0.3320 0.3320 0.3026 0.3026 0.2651 0.2651 0.2473 0.2078 0.2214 0.1938 0.1703 0.1809 0.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.07080743 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403609.15302226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.57651288 PAW double counting = 60721.87624706 -59098.47730916 entropy T*S EENTRO = 0.00522577 eigenvalues EBANDS = -2250.02502754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.20391381 eV energy without entropy = -411.20913958 energy(sigma->0) = -411.20565574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14854 total energy-change (2. order) : 0.1337447E-01 (-0.6137913E-02) number of electron 674.0000010 magnetization -2.8567177 augmentation part 199.9462475 magnetization -2.0814193 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.612597 electrons x Angstroem Tr[quadrupol] -14381.528463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010979 eV added-field ion interaction -12.475630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54369E+00 rms(broyden)= 0.54369E+00 rms(prec ) = 0.64155E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2604 17.7682 2.8641 2.8641 2.0601 1.9468 1.9468 1.0250 1.0250 0.8542 0.8542 0.6890 0.6890 0.6327 0.6327 0.5913 0.5913 0.5499 0.4325 0.1130 0.2628 0.2628 0.3351 0.3010 0.3010 0.3104 0.2626 0.2554 0.2369 0.2078 0.1939 0.1702 0.1814 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.16570653 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403613.03050758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.46788598 PAW double counting = 60717.28772898 -59094.17179138 entropy T*S EENTRO = 0.01500220 eigenvalues EBANDS = -2243.84721608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.19053934 eV energy without entropy = -411.20554154 energy(sigma->0) = -411.19554008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10613 total energy-change (2. order) : 0.7328958E-01 (-0.4728480E-03) number of electron 674.0000010 magnetization -1.0945000 augmentation part 199.9487998 magnetization -0.3390700 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.604707 electrons x Angstroem Tr[quadrupol] -14381.163552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010698 eV added-field ion interaction -12.314942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48572E+00 rms(broyden)= 0.48572E+00 rms(prec ) = 0.56665E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2475 17.5344 2.8514 2.8514 2.0081 2.0081 1.9405 0.9884 0.9884 0.9593 0.9593 0.7806 0.7806 0.6283 0.6283 0.6515 0.6515 0.5114 0.5114 0.5167 0.3950 0.1130 0.3289 0.3158 0.3158 0.2980 0.2688 0.2534 0.2365 0.2077 0.2051 0.1938 0.1702 0.1810 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.32667489 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403607.14147654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.50165948 PAW double counting = 60734.96527778 -59111.94941458 entropy T*S EENTRO = 0.01615821 eigenvalues EBANDS = -2249.75878102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.11724976 eV energy without entropy = -411.13340797 energy(sigma->0) = -411.12263583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12615 total energy-change (2. order) :-0.4768092E+00 (-0.2257760E-02) number of electron 674.0000010 magnetization 1.0353535 augmentation part 199.9538128 magnetization 1.6610800 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.577759 electrons x Angstroem Tr[quadrupol] -14380.344084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009765 eV added-field ion interaction -11.766145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38158E+00 rms(broyden)= 0.38158E+00 rms(prec ) = 0.45211E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2601 18.0190 2.9503 2.9503 2.1621 2.1621 1.7614 1.2519 1.2519 0.9550 0.9550 0.8026 0.8026 0.6450 0.6450 0.6310 0.6310 0.5421 0.5421 0.5217 0.1130 0.3616 0.3443 0.3443 0.3075 0.3075 0.2768 0.2635 0.2520 0.2326 0.2078 0.1939 0.1702 0.1849 0.1805 0.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.87640438 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403591.66730157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.95697531 PAW double counting = 60774.54758027 -59151.72927824 entropy T*S EENTRO = 0.01088294 eigenvalues EBANDS = -2265.51197406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.59405895 eV energy without entropy = -411.60494189 energy(sigma->0) = -411.59768660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14299 total energy-change (2. order) :-0.1069634E+01 (-0.4247330E-02) number of electron 674.0000010 magnetization 1.5584429 augmentation part 199.9781438 magnetization 1.7954399 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.549356 electrons x Angstroem Tr[quadrupol] -14378.810480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008829 eV added-field ion interaction -27.578352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28024E+00 rms(broyden)= 0.28024E+00 rms(prec ) = 0.34170E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2686 18.7897 2.9531 2.9531 2.3554 2.3554 1.5732 1.2170 1.2170 0.9912 0.9912 0.8156 0.8156 0.6608 0.6608 0.6500 0.6500 0.5448 0.5448 0.5315 0.5315 0.1130 0.3704 0.3271 0.3271 0.3144 0.2890 0.2890 0.2524 0.2484 0.2315 0.2078 0.1939 0.1818 0.1821 0.1702 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.06513334 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403566.18428767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71633014 PAW double counting = 60821.91321768 -59199.41691631 entropy T*S EENTRO = 0.00331248 eigenvalues EBANDS = -2274.68313478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.66369311 eV energy without entropy = -412.66700559 energy(sigma->0) = -412.66479727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12153 total energy-change (2. order) :-0.3267121E+00 (-0.1435773E-02) number of electron 674.0000010 magnetization 1.3021494 augmentation part 200.0105033 magnetization 1.3828400 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.484487 electrons x Angstroem Tr[quadrupol] -14378.064014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006867 eV added-field ion interaction -31.549485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27959E+00 rms(broyden)= 0.27959E+00 rms(prec ) = 0.36443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2721 19.5170 2.8807 2.8807 2.5115 2.5115 1.4707 1.2196 1.2196 0.9741 0.9741 0.8246 0.8246 0.7401 0.7401 0.6712 0.6712 0.5376 0.5376 0.5627 0.5627 0.1130 0.3765 0.3765 0.3510 0.3118 0.3118 0.2973 0.2724 0.2532 0.2402 0.2303 0.2078 0.1939 0.1817 0.1817 0.1702 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.09596289 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403550.25211067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25970105 PAW double counting = 60832.48744492 -59210.20186340 entropy T*S EENTRO = 0.00109543 eigenvalues EBANDS = -2286.30328742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.99040519 eV energy without entropy = -412.99150062 energy(sigma->0) = -412.99077033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11477 total energy-change (2. order) :-0.1711271E-01 (-0.8913269E-03) number of electron 674.0000010 magnetization 0.5325556 augmentation part 200.0394395 magnetization 0.6276672 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.438417 electrons x Angstroem Tr[quadrupol] -14377.458536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005623 eV added-field ion interaction -31.165577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27066E+00 rms(broyden)= 0.27066E+00 rms(prec ) = 0.36320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3125 21.0197 2.7909 2.7909 2.6638 2.6638 1.6306 1.3090 1.3090 0.9629 0.9629 0.9552 0.9552 0.8030 0.8030 0.6505 0.6505 0.6141 0.6141 0.5342 0.5342 0.5033 0.1130 0.3648 0.3427 0.3427 0.3068 0.3068 0.2844 0.2707 0.2530 0.2365 0.2297 0.2078 0.1939 0.1817 0.1817 0.1702 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.48111444 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403533.92431112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12429843 PAW double counting = 60837.67767291 -59215.57262888 entropy T*S EENTRO = 0.00032288 eigenvalues EBANDS = -2302.71663858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.00751790 eV energy without entropy = -413.00784078 energy(sigma->0) = -413.00762553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11771 total energy-change (2. order) :-0.1116941E+00 (-0.9604338E-03) number of electron 674.0000010 magnetization 0.4483463 augmentation part 200.0604160 magnetization 0.6514241 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.414554 electrons x Angstroem Tr[quadrupol] -14376.753955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005028 eV added-field ion interaction -28.232372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21823E+00 rms(broyden)= 0.21823E+00 rms(prec ) = 0.28632E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3150 21.5931 2.7989 2.7989 2.6625 2.6625 1.9156 1.3803 1.3803 0.9909 0.9909 0.9450 0.9450 0.7852 0.7852 0.6435 0.6435 0.6112 0.6112 0.5369 0.5369 0.4691 0.4691 0.1130 0.3590 0.3388 0.3388 0.3043 0.3043 0.2858 0.2632 0.2528 0.2352 0.2297 0.2078 0.1939 0.1817 0.1817 0.1702 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.41491477 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403509.95147532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87298273 PAW double counting = 60836.68728189 -59214.62587059 entropy T*S EENTRO = 0.00070609 eigenvalues EBANDS = -2329.44040362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.11921204 eV energy without entropy = -413.11991813 energy(sigma->0) = -413.11944740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11044 total energy-change (2. order) :-0.2101369E+00 (-0.5256956E-03) number of electron 674.0000010 magnetization 0.1549036 augmentation part 200.0707500 magnetization 0.3420238 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.385729 electrons x Angstroem Tr[quadrupol] -14375.931704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004353 eV added-field ion interaction -26.269280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17177E+00 rms(broyden)= 0.17177E+00 rms(prec ) = 0.21904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3231 22.1649 2.8055 2.8055 2.5954 2.5954 2.3560 1.4197 1.4197 1.0377 1.0377 0.9203 0.9203 0.7822 0.7822 0.6453 0.6453 0.6387 0.6387 0.5418 0.5418 0.6074 0.5766 0.1130 0.3622 0.3511 0.3511 0.3066 0.3066 0.2997 0.2718 0.2636 0.2526 0.2333 0.2309 0.2078 0.1939 0.1817 0.1817 0.1702 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.37868202 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403488.89981897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56711640 PAW double counting = 60839.96822299 -59217.89412219 entropy T*S EENTRO = 0.00026780 eigenvalues EBANDS = -2352.37234899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.32934894 eV energy without entropy = -413.32961674 energy(sigma->0) = -413.32943820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10930 total energy-change (2. order) :-0.2171241E+00 (-0.4054158E-03) number of electron 674.0000010 magnetization 0.1892034 augmentation part 200.0838005 magnetization 0.4163610 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.346573 electrons x Angstroem Tr[quadrupol] -14375.120926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003514 eV added-field ion interaction -23.602653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15156E+00 rms(broyden)= 0.15156E+00 rms(prec ) = 0.19138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3192 22.3739 2.8166 2.8166 2.6322 2.6322 2.5752 1.4331 1.4331 1.0653 1.0653 0.7867 0.7867 0.9282 0.9282 0.6537 0.6537 0.7196 0.6670 0.6670 0.5399 0.5399 0.5682 0.1130 0.3714 0.3714 0.3513 0.3479 0.3103 0.3103 0.2861 0.2733 0.2540 0.2475 0.2319 0.2319 0.2078 0.1939 0.1817 0.1817 0.1702 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.04614808 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403467.41250760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26437252 PAW double counting = 60844.46340114 -59222.39743572 entropy T*S EENTRO = 0.00088302 eigenvalues EBANDS = -2376.43398650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.54647305 eV energy without entropy = -413.54735608 energy(sigma->0) = -413.54676739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11456 total energy-change (2. order) :-0.1286717E+00 (-0.4804758E-03) number of electron 674.0000010 magnetization 0.1140404 augmentation part 200.0993576 magnetization 0.3041378 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.291056 electrons x Angstroem Tr[quadrupol] -14374.085335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002478 eV added-field ion interaction -18.953375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11323E+00 rms(broyden)= 0.11323E+00 rms(prec ) = 0.13996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3217 22.6044 3.4408 2.8253 2.8253 2.5549 2.1136 1.3944 1.3944 1.0651 1.0651 0.9714 0.9714 0.7899 0.7899 0.8671 0.8671 0.6528 0.6528 0.6689 0.6689 0.5383 0.5383 0.5105 0.1130 0.3589 0.3589 0.3434 0.3434 0.3062 0.3062 0.2860 0.2653 0.2527 0.2078 0.2419 0.2313 0.2313 0.1939 0.1817 0.1817 0.1702 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.69646120 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403441.13555885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03862268 PAW double counting = 60856.88492105 -59234.89213781 entropy T*S EENTRO = 0.00042170 eigenvalues EBANDS = -2407.19052671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.67514473 eV energy without entropy = -413.67556643 energy(sigma->0) = -413.67528529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12422 total energy-change (2. order) :-0.1802127E+00 (-0.8657216E-03) number of electron 674.0000010 magnetization 0.3430178 augmentation part 200.1248884 magnetization 0.4966014 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.194791 electrons x Angstroem Tr[quadrupol] -14372.462004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001110 eV added-field ion interaction -11.522326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70368E-01 rms(broyden)= 0.70365E-01 rms(prec ) = 0.83213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3654 22.9176 4.8803 2.8353 2.8353 2.4592 2.1301 2.1301 1.2404 1.2404 1.0217 1.0217 1.0061 1.0061 0.7909 0.7909 0.9557 0.6509 0.6509 0.5386 0.5386 0.6271 0.6271 0.5526 0.5526 0.1130 0.3633 0.3502 0.3502 0.3097 0.3097 0.3087 0.2827 0.2677 0.2528 0.2078 0.2381 0.2316 0.2316 0.1939 0.1817 0.1817 0.1702 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.12887862 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403401.96040620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.73014922 PAW double counting = 60876.36699943 -59254.52787095 entropy T*S EENTRO = -0.00010327 eigenvalues EBANDS = -2453.51565629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.85535743 eV energy without entropy = -413.85525416 energy(sigma->0) = -413.85532301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12644 total energy-change (2. order) :-0.1475395E+00 (-0.1035409E-02) number of electron 674.0000010 magnetization 0.7592131 augmentation part 200.1478904 magnetization 0.8068324 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.069795 electrons x Angstroem Tr[quadrupol] -14370.602516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction -2.462606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55019E-01 rms(broyden)= 0.55014E-01 rms(prec ) = 0.68823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3912 23.1118 6.2727 2.8355 2.8355 2.3897 2.2971 2.2971 1.3133 1.3133 1.0102 1.0102 1.0544 1.0544 0.9837 0.7904 0.7904 0.6507 0.6507 0.6424 0.6424 0.5387 0.5387 0.6257 0.5327 0.1130 0.3692 0.3499 0.3499 0.3351 0.3072 0.3072 0.2935 0.2853 0.2663 0.2527 0.2078 0.2383 0.2311 0.2311 0.1939 0.1817 0.1817 0.1702 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.18956602 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403359.20447102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.47052681 PAW double counting = 60891.63651177 -59269.89576814 entropy T*S EENTRO = -0.00091444 eigenvalues EBANDS = -2505.12100000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00289698 eV energy without entropy = -414.00198255 energy(sigma->0) = -414.00259217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12367 total energy-change (2. order) :-0.5782395E-01 (-0.8826074E-03) number of electron 674.0000010 magnetization 0.0521300 augmentation part 200.1602645 magnetization -0.0418231 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.031188 electrons x Angstroem Tr[quadrupol] -14368.741369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 0.821243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51348E-01 rms(broyden)= 0.51344E-01 rms(prec ) = 0.59041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 23.3846 3.9499 2.8377 2.8377 2.5894 1.6948 1.6948 1.1514 1.1514 1.1660 1.1660 0.7408 0.7408 0.8162 0.8162 0.6480 0.6480 0.6287 0.6287 0.5084 0.4407 0.4407 0.0517 0.3598 0.3598 0.3128 0.1681 0.1709 0.2866 0.2825 0.1815 0.1912 0.1912 0.2078 0.2643 0.2643 0.2529 0.2350 0.2327 0.2327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.47352963 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403323.25235213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.34093502 PAW double counting = 60898.75926067 -59277.02942637 entropy T*S EENTRO = -0.00097899 eigenvalues EBANDS = -2544.27434078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.06072093 eV energy without entropy = -414.05974194 energy(sigma->0) = -414.06039460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11843 total energy-change (2. order) :-0.3466299E-01 (-0.7991547E-03) number of electron 674.0000010 magnetization 0.2280349 augmentation part 200.1398673 magnetization 0.2843506 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.057419 electrons x Angstroem Tr[quadrupol] -14369.980124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction -1.340668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41784E-01 rms(broyden)= 0.41781E-01 rms(prec ) = 0.52804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3941 23.3356 5.1667 2.8379 2.8379 2.6379 1.9105 1.9105 1.1090 1.1090 1.1136 1.1136 0.9934 0.9934 0.7419 0.7419 0.6811 0.6811 0.6417 0.6417 0.4504 0.4504 0.4645 0.0511 0.3719 0.3719 0.3476 0.3100 0.2833 0.2833 0.1681 0.1709 0.1815 0.1914 0.1914 0.2078 0.2646 0.2535 0.2466 0.2319 0.2319 0.2359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.31155068 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403351.41258594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39506588 PAW double counting = 60875.13626202 -59253.24504738 entropy T*S EENTRO = -0.00084856 eigenvalues EBANDS = -2514.20243262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09538392 eV energy without entropy = -414.09453535 energy(sigma->0) = -414.09510106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11459 total energy-change (2. order) :-0.7684794E-01 (-0.5311742E-03) number of electron 674.0000010 magnetization 0.1106984 augmentation part 200.1289843 magnetization 0.0812693 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.024723 electrons x Angstroem Tr[quadrupol] -14369.001135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -0.577261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27776E-01 rms(broyden)= 0.27775E-01 rms(prec ) = 0.32707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4111 23.6643 6.1969 2.8358 2.8358 2.6193 1.9498 1.9498 1.1144 1.1144 1.1314 1.1314 1.0303 1.0303 0.7457 0.7457 0.7279 0.6736 0.6736 0.5887 0.4680 0.4680 0.4984 0.4984 0.0516 0.3658 0.3658 0.3400 0.3064 0.2855 0.2855 0.1681 0.1710 0.1815 0.1916 0.1916 0.2078 0.2622 0.2534 0.2458 0.2319 0.2319 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.07503590 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403336.11747451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.30950682 PAW double counting = 60872.86874319 -59250.91709052 entropy T*S EENTRO = -0.00108762 eigenvalues EBANDS = -2530.31251714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.17223186 eV energy without entropy = -414.17114424 energy(sigma->0) = -414.17186932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10994 total energy-change (2. order) :-0.4053679E-01 (-0.2407100E-03) number of electron 674.0000010 magnetization -0.0647499 augmentation part 200.1278230 magnetization -0.0824580 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.016906 electrons x Angstroem Tr[quadrupol] -14368.543294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.394743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19746E-01 rms(broyden)= 0.19745E-01 rms(prec ) = 0.20965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4368 24.1005 7.3861 2.8227 2.8227 2.6056 2.1741 1.6894 1.2735 1.1125 1.1125 1.1572 1.1572 0.9253 0.9253 0.7563 0.7563 0.6909 0.6909 0.6135 0.6135 0.5271 0.4583 0.4583 0.0511 0.4053 0.3697 0.3619 0.3203 0.3040 0.2843 0.2843 0.1680 0.1709 0.1815 0.1916 0.1916 0.2078 0.2621 0.2535 0.2323 0.2323 0.2338 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25756320 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403328.65245603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.26072025 PAW double counting = 60874.15490459 -59252.21796687 entropy T*S EENTRO = -0.00105340 eigenvalues EBANDS = -2537.93713241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.21276865 eV energy without entropy = -414.21171525 energy(sigma->0) = -414.21241751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11229 total energy-change (2. order) :-0.4508647E-01 (-0.1963043E-03) number of electron 674.0000010 magnetization -0.0317021 augmentation part 200.1313622 magnetization -0.0147680 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.016587 electrons x Angstroem Tr[quadrupol] -14368.248598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.387284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16426E-01 rms(broyden)= 0.16425E-01 rms(prec ) = 0.17237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4624 24.1798 8.8146 2.7828 2.7828 2.5818 2.4778 1.4460 1.4460 1.1054 1.1054 1.1777 1.1777 1.1173 1.1173 0.7854 0.7854 0.6942 0.6942 0.6366 0.6366 0.5568 0.4623 0.4623 0.0507 0.4330 0.3740 0.3669 0.3491 0.3080 0.2988 0.2837 0.2837 0.1680 0.1709 0.1815 0.1918 0.1918 0.2078 0.2622 0.2534 0.2318 0.2318 0.2347 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.26502251 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403323.80525806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.20889679 PAW double counting = 60876.51848853 -59254.62188153 entropy T*S EENTRO = -0.00096680 eigenvalues EBANDS = -2542.74480858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.25785512 eV energy without entropy = -414.25688832 energy(sigma->0) = -414.25753285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11282 total energy-change (2. order) :-0.6038250E-01 (-0.1212690E-03) number of electron 674.0000010 magnetization -0.0201241 augmentation part 200.1323586 magnetization -0.0093574 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.020325 electrons x Angstroem Tr[quadrupol] -14367.986062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -1.141621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14617E-01 rms(broyden)= 0.14616E-01 rms(prec ) = 0.18916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3145 16.4683 8.4039 2.6603 2.6603 2.6446 2.6446 1.3971 1.3971 1.1450 1.1450 0.7509 0.7509 0.8498 0.8498 0.8013 0.7216 0.6119 0.5600 0.5600 0.0479 0.4845 0.3804 0.3804 0.3624 0.3425 0.3124 0.3124 0.1680 0.1705 0.1813 0.1942 0.1942 0.2845 0.2808 0.2664 0.2538 0.2312 0.2312 0.2432 0.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.51068193 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403321.39514411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.15070311 PAW double counting = 60879.82292630 -59257.95924884 entropy T*S EENTRO = -0.00098587 eigenvalues EBANDS = -2544.36982216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.31823762 eV energy without entropy = -414.31725175 energy(sigma->0) = -414.31790900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10790 total energy-change (2. order) :-0.3663866E-01 (-0.4677205E-04) number of electron 674.0000010 magnetization 0.0480355 augmentation part 200.1300176 magnetization 0.0572409 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.029074 electrons x Angstroem Tr[quadrupol] -14367.993379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -2.066783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89943E-02 rms(broyden)= 0.89936E-02 rms(prec ) = 0.99125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3417 16.8979 9.5054 2.6635 2.6635 2.7330 2.7330 1.1126 1.1126 1.3230 1.1355 1.1355 1.0393 0.7439 0.7439 0.7940 0.7940 0.7434 0.6908 0.5277 0.5277 0.0491 0.3777 0.3777 0.3765 0.3518 0.3193 0.3193 0.1680 0.1705 0.1813 0.1941 0.1941 0.3046 0.2821 0.2644 0.2644 0.2547 0.2311 0.2311 0.2427 0.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.58550651 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403323.29258315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.12264919 PAW double counting = 60881.21432757 -59259.35757447 entropy T*S EENTRO = -0.00104745 eigenvalues EBANDS = -2541.54880648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35487628 eV energy without entropy = -414.35382883 energy(sigma->0) = -414.35452713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11839 total energy-change (2. order) :-0.3690068E-01 (-0.9178982E-04) number of electron 674.0000010 magnetization 0.0818800 augmentation part 200.1265557 magnetization 0.0709490 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.031409 electrons x Angstroem Tr[quadrupol] -14367.915852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -2.326501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76791E-02 rms(broyden)= 0.76787E-02 rms(prec ) = 0.80350E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 16.9451 10.0460 2.6442 2.6442 2.9956 2.6497 1.7243 1.2824 1.2824 1.1177 1.1177 0.8724 0.8724 0.7593 0.7593 0.7792 0.6870 0.6870 0.5287 0.5287 0.0477 0.4717 0.3819 0.3819 0.3703 0.3504 0.3152 0.3152 0.3033 0.1680 0.1705 0.1812 0.1938 0.1938 0.2814 0.2668 0.2534 0.2534 0.2315 0.2315 0.2434 0.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.32578470 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403323.22870466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.09463626 PAW double counting = 60880.78569136 -59258.91601546 entropy T*S EENTRO = -0.00105838 eigenvalues EBANDS = -2541.37476278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.39177695 eV energy without entropy = -414.39071857 energy(sigma->0) = -414.39142416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10660 total energy-change (2. order) :-0.1559162E-01 (-0.2846162E-04) number of electron 674.0000010 magnetization 0.0811369 augmentation part 200.1251912 magnetization 0.0611040 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.037014 electrons x Angstroem Tr[quadrupol] -14367.940717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -2.741642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72462E-02 rms(broyden)= 0.72460E-02 rms(prec ) = 0.77338E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3549 17.0369 10.2955 2.6382 2.6382 3.1928 2.6146 2.0025 1.3457 1.3457 1.1295 1.1295 0.9183 0.9183 0.7686 0.7686 0.7482 0.6901 0.6901 0.6130 0.5371 0.5371 0.0450 0.4023 0.3753 0.3753 0.3545 0.3282 0.3282 0.1680 0.1705 0.1813 0.1937 0.1937 0.3057 0.2888 0.2835 0.2652 0.2315 0.2315 0.2354 0.2532 0.2493 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.91063281 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403324.52200306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.08642767 PAW double counting = 60879.24292490 -59257.36001041 entropy T*S EENTRO = -0.00106256 eigenvalues EBANDS = -2539.68692994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.40736858 eV energy without entropy = -414.40630602 energy(sigma->0) = -414.40701439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9870 total energy-change (2. order) :-0.1111303E-01 (-0.1693653E-04) number of electron 674.0000010 magnetization 0.0976931 augmentation part 200.1260301 magnetization 0.0761392 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.044242 electrons x Angstroem Tr[quadrupol] -14367.980028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction -3.144996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57859E-02 rms(broyden)= 0.57856E-02 rms(prec ) = 0.66467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3640 17.1391 10.5319 3.5952 2.6428 2.6428 2.6146 2.2069 1.3813 1.3813 1.1328 1.1328 0.9234 0.9234 0.7842 0.7842 0.7508 0.7508 0.7480 0.7033 0.5457 0.5078 0.5078 0.0494 0.3982 0.3982 0.3694 0.3517 0.1680 0.1705 0.1813 0.1935 0.1935 0.3202 0.3114 0.3114 0.2858 0.2745 0.2689 0.2311 0.2311 0.2530 0.2356 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.50726137 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403325.71916197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.07922918 PAW double counting = 60877.43064994 -59255.54045275 entropy T*S EENTRO = -0.00106367 eigenvalues EBANDS = -2538.09759573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.41848160 eV energy without entropy = -414.41741794 energy(sigma->0) = -414.41812705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9746 total energy-change (2. order) :-0.7114024E-02 (-0.1242080E-04) number of electron 674.0000010 magnetization 0.0529292 augmentation part 200.1270835 magnetization 0.0272656 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.049504 electrons x Angstroem Tr[quadrupol] -14368.014125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction -3.223685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86583E-02 rms(broyden)= 0.86580E-02 rms(prec ) = 0.11645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3148 15.8841 8.3244 3.8804 2.1177 2.1177 2.3425 1.9477 1.0406 1.0406 1.2099 1.2099 1.1991 0.7311 0.7311 0.7355 0.7058 0.7058 0.5630 0.5630 0.0497 0.3796 0.3796 0.3821 0.3821 0.1681 0.1706 0.1812 0.1927 0.3353 0.3201 0.3201 0.3003 0.2801 0.2620 0.2620 0.2308 0.2308 0.2432 0.2385 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.42855830 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403326.48294151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.07284311 PAW double counting = 60876.86676904 -59254.97884001 entropy T*S EENTRO = -0.00108460 eigenvalues EBANDS = -2537.25355198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42559563 eV energy without entropy = -414.42451103 energy(sigma->0) = -414.42523409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8268 total energy-change (2. order) :-0.1490043E-02 (-0.4294782E-05) number of electron 674.0000010 magnetization 0.0552874 augmentation part 200.1277174 magnetization 0.0381467 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.051335 electrons x Angstroem Tr[quadrupol] -14368.043606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction -3.189765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61834E-02 rms(broyden)= 0.61833E-02 rms(prec ) = 0.85650E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3032 15.5915 7.8134 4.2002 2.3597 2.3597 2.2494 2.2494 1.2689 1.2689 1.0303 1.0303 1.1179 0.7146 0.7146 0.7937 0.7937 0.7546 0.5616 0.5616 0.0608 0.4607 0.3899 0.3899 0.3824 0.3592 0.1682 0.1706 0.1810 0.1935 0.3293 0.3184 0.3172 0.3007 0.2801 0.2599 0.2599 0.2312 0.2312 0.2393 0.2393 0.2347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.46247292 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403326.89661089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.07066428 PAW double counting = 60876.42762284 -59254.54226688 entropy T*S EENTRO = -0.00109616 eigenvalues EBANDS = -2536.87052380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42708567 eV energy without entropy = -414.42598951 energy(sigma->0) = -414.42672028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8554 total energy-change (2. order) :-0.2427958E-02 (-0.5182276E-05) number of electron 674.0000010 magnetization 0.0100454 augmentation part 200.1277540 magnetization -0.0069472 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.051760 electrons x Angstroem Tr[quadrupol] -14368.094498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction -3.061690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36024E-02 rms(broyden)= 0.36018E-02 rms(prec ) = 0.37814E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3059 15.5746 8.0507 4.5416 2.2880 2.2880 2.3564 2.3564 1.3627 1.3627 1.0359 1.0359 0.9458 0.9458 0.7126 0.7126 0.7761 0.7100 0.7100 0.5522 0.5522 0.0614 0.4411 0.3950 0.3950 0.3793 0.3581 0.1682 0.1707 0.1813 0.1937 0.3279 0.3149 0.3149 0.3008 0.2802 0.2597 0.2597 0.2310 0.2310 0.2388 0.2388 0.2341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.59054615 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403327.70859971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.06936402 PAW double counting = 60876.36308183 -59254.47697112 entropy T*S EENTRO = -0.00107842 eigenvalues EBANDS = -2536.18850839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42951363 eV energy without entropy = -414.42843521 energy(sigma->0) = -414.42915415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8081 total energy-change (2. order) :-0.1632245E-02 (-0.4045051E-05) number of electron 674.0000010 magnetization -0.0183122 augmentation part 200.1276955 magnetization -0.0248453 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.054615 electrons x Angstroem Tr[quadrupol] -14368.169252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000087 eV added-field ion interaction -3.067648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40419E-02 rms(broyden)= 0.40416E-02 rms(prec ) = 0.58800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3149 15.5709 8.4769 4.7515 2.4037 2.4037 2.3665 2.3665 1.4344 1.4344 1.0431 1.0431 1.0499 1.0499 0.6847 0.6847 0.7822 0.7822 0.7225 0.5745 0.5745 0.0603 0.4761 0.3838 0.3838 0.3979 0.3638 0.3514 0.1681 0.1707 0.1814 0.1905 0.3257 0.3124 0.3124 0.2972 0.2800 0.2589 0.2589 0.2291 0.2291 0.2380 0.2380 0.2328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.58457895 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403328.93337501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.06982899 PAW double counting = 60875.76504301 -59253.87493273 entropy T*S EENTRO = -0.00105302 eigenvalues EBANDS = -2534.96388808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43114587 eV energy without entropy = -414.43009286 energy(sigma->0) = -414.43079487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6985 total energy-change (2. order) :-0.8741312E-03 (-0.1681260E-05) number of electron 674.0000010 magnetization -0.0079251 augmentation part 200.1278995 magnetization -0.0063533 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.057547 electrons x Angstroem Tr[quadrupol] -14368.217257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction -3.060640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33314E-02 rms(broyden)= 0.33312E-02 rms(prec ) = 0.48313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3209 15.5840 9.1381 4.7497 2.4837 2.4837 2.3958 2.3958 1.4202 1.4202 1.0012 1.0012 1.1721 1.1721 0.6732 0.6732 0.7877 0.7388 0.7388 0.6400 0.5669 0.5669 0.0591 0.4856 0.4209 0.4209 0.3777 0.3603 0.1682 0.1707 0.1812 0.1905 0.3299 0.3151 0.3151 0.3005 0.2801 0.2801 0.2566 0.2566 0.2168 0.2216 0.2384 0.2384 0.2334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.59157764 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403329.69856788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.06983411 PAW double counting = 60875.90671756 -59254.01916981 entropy T*S EENTRO = -0.00104680 eigenvalues EBANDS = -2534.20401684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43202000 eV energy without entropy = -414.43097321 energy(sigma->0) = -414.43167107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6820 total energy-change (2. order) :-0.5263654E-03 (-0.1034995E-05) number of electron 674.0000010 magnetization 0.0251927 augmentation part 200.1278543 magnetization 0.0250279 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.058541 electrons x Angstroem Tr[quadrupol] -14368.226639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000100 eV added-field ion interaction -2.938809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18796E-02 rms(broyden)= 0.18792E-02 rms(prec ) = 0.25876E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1434 12.2991 4.4509 4.4509 1.7270 1.7270 2.0945 2.0945 1.3248 1.3248 1.2790 1.0230 1.0230 0.8954 0.8954 0.7339 0.7074 0.5967 0.5967 0.6267 0.5755 0.0625 0.4513 0.4136 0.3755 0.3533 0.3371 0.1680 0.1722 0.1815 0.1920 0.3051 0.3020 0.2724 0.2724 0.2233 0.2258 0.2458 0.2458 0.2397 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.71340512 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403329.78623232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.06919529 PAW double counting = 60876.18054109 -59254.29404908 entropy T*S EENTRO = -0.00105094 eigenvalues EBANDS = -2534.23700755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43254637 eV energy without entropy = -414.43149543 energy(sigma->0) = -414.43219606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7105 total energy-change (2. order) :-0.6946949E-03 (-0.1579658E-05) number of electron 674.0000010 magnetization 0.0288421 augmentation part 200.1278872 magnetization 0.0220932 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.057662 electrons x Angstroem Tr[quadrupol] -14368.324751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction -1.002248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25022E-02 rms(broyden)= 0.25020E-02 rms(prec ) = 0.32184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1473 12.2948 4.9902 4.1319 1.7522 1.7522 2.2868 2.2868 1.3357 1.2993 1.2993 1.0326 1.0326 0.8758 0.8758 0.7576 0.7576 0.7089 0.5978 0.5978 0.6121 0.5460 0.0626 0.4303 0.3888 0.3677 0.3522 0.3279 0.1682 0.1715 0.1820 0.1890 0.3091 0.2992 0.2734 0.2671 0.2239 0.2254 0.2432 0.2432 0.2397 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.64996970 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403329.91663851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.06825421 PAW double counting = 60876.57901846 -59254.69436577 entropy T*S EENTRO = -0.00104933 eigenvalues EBANDS = -2536.04108183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43324106 eV energy without entropy = -414.43219173 energy(sigma->0) = -414.43289129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6487 total energy-change (2. order) :-0.3011255E-03 (-0.6322541E-06) number of electron 674.0000010 magnetization 0.0134874 augmentation part 200.1278424 magnetization 0.0056157 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.059606 electrons x Angstroem Tr[quadrupol] -14368.288759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000104 eV added-field ion interaction -1.925244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15577E-02 rms(broyden)= 0.15572E-02 rms(prec ) = 0.15760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1530 12.4560 4.8099 4.8099 2.5432 2.2402 1.7045 1.7045 1.4329 1.2940 1.2940 1.0371 1.0371 0.8296 0.8296 0.9037 0.6831 0.6831 0.7087 0.5721 0.5721 0.5842 0.0588 0.4950 0.4287 0.3959 0.3640 0.3487 0.3248 0.1683 0.1714 0.1819 0.1887 0.3080 0.2988 0.2725 0.2662 0.2229 0.2259 0.2434 0.2434 0.2396 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.72696658 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403330.05722269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.06776057 PAW double counting = 60876.44898895 -59254.56372577 entropy T*S EENTRO = -0.00105666 eigenvalues EBANDS = -2534.97790519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43354219 eV energy without entropy = -414.43248553 energy(sigma->0) = -414.43318997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6202 total energy-change (2. order) :-0.5751642E-04 (-0.3525911E-06) number of electron 674.0000010 magnetization 0.0099380 augmentation part 200.1279841 magnetization 0.0053698 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.060602 electrons x Angstroem Tr[quadrupol] -14368.282138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000107 eV added-field ion interaction -2.319052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93784E-03 rms(broyden)= 0.93721E-03 rms(prec ) = 0.10532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1589 12.5357 5.5264 4.2953 2.8451 2.2692 1.7019 1.7019 1.5413 1.2994 1.2994 1.0410 1.0410 1.0341 0.8506 0.8506 0.7614 0.7614 0.7086 0.6068 0.5211 0.5211 0.0515 0.5262 0.4206 0.4206 0.3772 0.1682 0.1714 0.1813 0.1886 0.3539 0.3398 0.3212 0.3212 0.3008 0.2777 0.2661 0.2243 0.2274 0.2399 0.2487 0.2478 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.33315498 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403330.20016214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.06735164 PAW double counting = 60876.32181241 -59254.43683181 entropy T*S EENTRO = -0.00105895 eigenvalues EBANDS = -2534.44051785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43359971 eV energy without entropy = -414.43254076 energy(sigma->0) = -414.43324672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4047 total energy-change (2. order) :-0.1322475E-03 (-0.1210561E-06) number of electron 674.0000010 magnetization 0.0106630 augmentation part 200.1279826 magnetization 0.0071621 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.060936 electrons x Angstroem Tr[quadrupol] -14368.280312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction -2.513651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73646E-03 rms(broyden)= 0.73569E-03 rms(prec ) = 0.78448E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1608 12.5426 6.0991 4.2157 3.1125 2.2724 1.6445 1.6445 1.6004 1.0441 1.0441 1.2390 1.2390 1.2140 0.8749 0.8749 0.7726 0.7726 0.7174 0.5334 0.5334 0.6130 0.0464 0.5220 0.5220 0.4345 0.3918 0.3616 0.3532 0.3286 0.1682 0.1714 0.1812 0.1889 0.3103 0.3002 0.2102 0.2774 0.2663 0.2242 0.2278 0.2485 0.2485 0.2451 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.13855475 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403330.29516790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.06708094 PAW double counting = 60876.32331775 -59254.43830899 entropy T*S EENTRO = -0.00105603 eigenvalues EBANDS = -2534.15080449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43373195 eV energy without entropy = -414.43267593 energy(sigma->0) = -414.43337994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3599 total energy-change (2. order) :-0.1074331E-03 (-0.6840125E-07) number of electron 674.0000010 magnetization 0.0034805 augmentation part 200.1279701 magnetization 0.0000361 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.061062 electrons x Angstroem Tr[quadrupol] -14368.275014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction -2.701004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61384E-03 rms(broyden)= 0.61291E-03 rms(prec ) = 0.62945E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1164 9.6035 5.1011 4.5030 3.5560 2.4479 1.6457 1.3718 1.3718 0.9807 0.9807 1.0939 1.0939 0.9135 0.9135 0.5543 0.5543 0.7239 0.6273 0.6273 0.0334 0.5498 0.4882 0.3964 0.3964 0.1681 0.1754 0.1823 0.1932 0.3639 0.3519 0.3376 0.3043 0.3043 0.2832 0.2731 0.2292 0.2292 0.2333 0.2507 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.95120140 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403330.34447362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.06691920 PAW double counting = 60876.34319612 -59254.45806199 entropy T*S EENTRO = -0.00105819 eigenvalues EBANDS = -2533.91421432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43383939 eV energy without entropy = -414.43278120 energy(sigma->0) = -414.43348666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5000 total energy-change (2. order) :-0.6614943E-04 (-0.1809397E-06) number of electron 674.0000010 magnetization 0.0055419 augmentation part 200.1280298 magnetization 0.0038461 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.061299 electrons x Angstroem Tr[quadrupol] -14368.280370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction -2.711489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46036E-03 rms(broyden)= 0.45912E-03 rms(prec ) = 0.57252E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1294 9.5813 5.5209 4.7278 3.6671 2.4445 1.6996 1.5634 1.4232 0.9855 0.9855 1.0667 1.0667 1.0026 0.8846 0.7893 0.6122 0.6122 0.6329 0.5774 0.5774 0.0369 0.5221 0.4630 0.3866 0.3866 0.1688 0.1688 0.1825 0.1926 0.3502 0.3471 0.3254 0.3040 0.3040 0.2820 0.2726 0.2290 0.2290 0.2335 0.2509 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.94071540 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403330.37993164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.06649894 PAW double counting = 60876.33809051 -59254.45325519 entropy T*S EENTRO = -0.00105354 eigenvalues EBANDS = -2533.86762202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43390554 eV energy without entropy = -414.43285200 energy(sigma->0) = -414.43355436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3455 total energy-change (2. order) :-0.1665228E-03 (-0.5589995E-07) number of electron 674.0000010 magnetization 0.0049349 augmentation part 200.1280129 magnetization 0.0029929 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.061598 electrons x Angstroem Tr[quadrupol] -14368.304360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction -2.357153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35345E-03 rms(broyden)= 0.35186E-03 rms(prec ) = 0.38709E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1605 9.6438 6.6234 4.7467 3.8044 2.4667 1.9715 1.5391 1.3891 0.9838 0.9838 1.1637 1.1637 1.0125 1.0125 0.6865 0.6865 0.6996 0.6996 0.5498 0.5498 0.5691 0.0352 0.4693 0.4407 0.3872 0.3872 0.1690 0.1690 0.1823 0.1925 0.3503 0.3388 0.3213 0.3031 0.3031 0.2826 0.2727 0.2290 0.2290 0.2343 0.2507 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.29505023 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403330.45709262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.06643709 PAW double counting = 60876.30072955 -59254.41552160 entropy T*S EENTRO = -0.00105482 eigenvalues EBANDS = -2534.14527190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43407206 eV energy without entropy = -414.43301724 energy(sigma->0) = -414.43372045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3423 total energy-change (2. order) :-0.1089317E-03 (-0.4568894E-07) number of electron 674.0000010 magnetization 0.0066910 augmentation part 200.1279933 magnetization 0.0051021 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.062046 electrons x Angstroem Tr[quadrupol] -14368.319012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000113 eV added-field ion interaction -2.189199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31250E-03 rms(broyden)= 0.31069E-03 rms(prec ) = 0.34544E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1641 9.6624 7.0103 4.6967 3.7565 2.4765 2.1542 1.5018 1.5018 0.9874 0.9874 1.2647 1.2647 1.0589 1.0194 0.7780 0.7780 0.7130 0.6254 0.6254 0.5165 0.5165 0.0305 0.4776 0.4776 0.3869 0.3869 0.3573 0.3573 0.1690 0.1690 0.3357 0.1824 0.1894 0.3029 0.3029 0.2962 0.2772 0.2711 0.2289 0.2289 0.2344 0.2505 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.46300283 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403330.52483391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.06638474 PAW double counting = 60876.27605600 -59254.39068952 entropy T*S EENTRO = -0.00105587 eigenvalues EBANDS = -2534.24569727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43418099 eV energy without entropy = -414.43312512 energy(sigma->0) = -414.43382903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3045 total energy-change (2. order) :-0.4582344E-04 (-0.3883500E-07) number of electron 674.0000010 magnetization 0.0034745 augmentation part 200.1279716 magnetization 0.0016140 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.062156 electrons x Angstroem Tr[quadrupol] -14368.320148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000113 eV added-field ion interaction -2.193063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36620E-03 rms(broyden)= 0.36467E-03 rms(prec ) = 0.38240E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1836 9.6478 7.6014 5.0382 4.0248 2.5283 2.3253 1.5904 1.5904 0.9901 0.9901 1.1113 1.1113 1.0836 1.0836 0.8059 0.8059 0.7976 0.6480 0.6480 0.5532 0.5532 0.0309 0.5483 0.4784 0.3937 0.3937 0.3809 0.3552 0.1690 0.1690 0.1824 0.1877 0.3383 0.3188 0.3014 0.3014 0.2840 0.2214 0.2311 0.2293 0.2741 0.2641 0.2499 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.45913904 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403330.52944267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.06638104 PAW double counting = 60876.29261544 -59254.40715982 entropy T*S EENTRO = -0.00105675 eigenvalues EBANDS = -2534.23735510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43422681 eV energy without entropy = -414.43317006 energy(sigma->0) = -414.43387456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3304 total energy-change (2. order) :-0.2963314E-04 (-0.3236982E-07) number of electron 674.0000010 magnetization -0.0001194 augmentation part 200.1279884 magnetization -0.0011795 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.062349 electrons x Angstroem Tr[quadrupol] -14368.313701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction -2.385884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18736E-03 rms(broyden)= 0.18434E-03 rms(prec ) = 0.18950E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1586 7.3682 7.3682 4.7499 3.3853 2.6847 2.0673 1.6031 1.4144 1.2697 1.1786 1.1786 1.0949 0.9141 0.8444 0.6744 0.6744 0.7348 0.0159 0.6353 0.5992 0.4771 0.4470 0.3874 0.3874 0.3720 0.3637 0.1687 0.1704 0.1904 0.3390 0.2130 0.2096 0.3084 0.3017 0.2933 0.2301 0.2731 0.2465 0.2549 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.26631685 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403330.54682527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.06627488 PAW double counting = 60876.25618605 -59254.37070458 entropy T*S EENTRO = -0.00105600 eigenvalues EBANDS = -2534.02710039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43425645 eV energy without entropy = -414.43320045 energy(sigma->0) = -414.43390445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3410 total energy-change (2. order) :-0.1362936E-04 (-0.4143473E-07) number of electron 674.0000010 magnetization 0.0001119 augmentation part 200.1280163 magnetization -0.0000425 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.062557 electrons x Angstroem Tr[quadrupol] -14368.316103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction -2.393858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99470E-04 rms(broyden)= 0.93663E-04 rms(prec ) = 0.10411E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1605 7.5383 7.5383 4.7672 3.5260 2.7968 2.1578 1.6386 1.4327 1.2779 1.2180 1.2180 1.1198 0.9048 0.9048 0.6788 0.6788 0.7166 0.0171 0.6468 0.6144 0.4862 0.4278 0.4000 0.4000 0.1688 0.1690 0.1836 0.1920 0.2115 0.3649 0.3587 0.2271 0.3390 0.3318 0.2464 0.2499 0.2566 0.2725 0.2938 0.3024 0.3060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.25834237 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403330.55634731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.06618184 PAW double counting = 60876.22694974 -59254.34148891 entropy T*S EENTRO = -0.00105567 eigenvalues EBANDS = -2534.00950415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43427008 eV energy without entropy = -414.43321441 energy(sigma->0) = -414.43391819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2921 total energy-change (2. order) :-0.1326696E-04 (-0.2609317E-07) number of electron 674.0000010 magnetization 0.0000689 augmentation part 200.1280142 magnetization -0.0000889 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.062593 electrons x Angstroem Tr[quadrupol] -14368.306657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction -2.582007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69601E-04 rms(broyden)= 0.61022E-04 rms(prec ) = 0.77715E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1566 7.5522 7.5522 4.6671 3.7764 2.8057 2.1630 1.5913 1.4187 1.3962 1.3962 1.1737 1.0688 0.9245 0.9245 0.7341 0.7341 0.6876 0.6876 0.0174 0.6414 0.4882 0.4882 0.4447 0.4040 0.4040 0.3785 0.3632 0.1786 0.1688 0.1697 0.1917 0.2110 0.3390 0.2250 0.3066 0.3027 0.2923 0.2827 0.2739 0.2554 0.2490 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.07019301 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403330.54310188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.06613319 PAW double counting = 60876.22879265 -59254.34330056 entropy T*S EENTRO = -0.00105625 eigenvalues EBANDS = -2533.83459552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43428334 eV energy without entropy = -414.43322709 energy(sigma->0) = -414.43393126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2521 total energy-change (2. order) :-0.4224436E-05 (-0.1166615E-07) number of electron 674.0000010 magnetization 0.0000689 augmentation part 200.1280142 magnetization -0.0000889 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.062638 electrons x Angstroem Tr[quadrupol] -14368.306487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction -2.583863 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.06833660 Ewald energy TEWEN = 353421.97201870 -Hartree energ DENC = -403330.52785684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.06608488 PAW double counting = 60876.22976571 -59254.34425161 entropy T*S EENTRO = -0.00105615 eigenvalues EBANDS = -2533.84796217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43428757 eV energy without entropy = -414.43323142 energy(sigma->0) = -414.43393552 -------------------------------------------------------------------------------------------------------- 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 -73.8943 2 -73.8827 3 -73.8892 4 -73.8986 5 -73.8931 6 -73.8963 7 -73.8931 8 -73.8949 9 -73.9027 10 -73.8837 11 -73.8936 12 -73.8814 13 -73.8987 14 -73.8929 15 -73.8987 16 -73.8885 17 -74.4070 18 -74.4203 19 -74.4008 20 -74.4077 21 -74.4043 22 -74.4156 23 -74.3984 24 -74.4245 25 -74.4095 26 -74.4067 27 -74.4114 28 -74.4048 29 -74.4202 30 -74.4141 31 -74.4137 32 -74.4170 33 -74.4231 34 -74.4040 35 -74.4349 36 -74.4105 37 -74.4048 38 -74.3969 39 -74.4089 40 -74.4096 41 -74.4085 42 -74.4062 43 -74.4150 44 -74.4071 45 -74.3932 46 -74.4104 47 -74.4371 48 -74.3995 49 -73.8988 50 -73.8810 51 -73.9277 52 -73.8968 53 -73.9630 54 -73.8643 55 -73.9073 56 -73.8979 57 -73.8947 58 -73.8920 59 -73.8922 60 -73.9054 61 -73.9029 62 -73.9681 63 -73.8734 64 -73.8930 65 -38.4631 66 -38.2125 67 -39.0897 68 -39.7888 69 -75.2225 70 -76.1452 71 -76.7679 72 -76.1388 73 -95.0027 E-fermi : -0.2430 XC(G=0): -5.1354 alpha+bet : -5.3876 Fermi energy: -0.2430353601 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.5304 1.00000 2 -20.5484 1.00000 3 -20.3268 1.00000 4 -18.2467 1.00000 5 -11.7025 1.00000 6 -9.8406 1.00000 7 -8.5259 1.00000 8 -8.4200 1.00000 9 -8.3725 1.00000 10 -8.0026 1.00000 11 -8.0010 1.00000 12 -7.9985 1.00000 13 -7.9975 1.00000 14 -7.9938 1.00000 15 -7.9919 1.00000 16 -7.3977 1.00000 17 -7.3216 1.00000 18 -7.1945 1.00000 19 -7.0709 1.00000 20 -7.0678 1.00000 21 -7.0660 1.00000 22 -6.9303 1.00000 23 -6.9274 1.00000 24 -6.9266 1.00000 25 -6.9199 1.00000 26 -6.9101 1.00000 27 -6.9077 1.00000 28 -6.9060 1.00000 29 -6.9051 1.00000 30 -6.8946 1.00000 31 -6.4669 1.00000 32 -6.4654 1.00000 33 -6.4634 1.00000 34 -6.3450 1.00000 35 -6.1839 1.00000 36 -6.1680 1.00000 37 -6.1659 1.00000 38 -6.1639 1.00000 39 -6.1616 1.00000 40 -6.1596 1.00000 41 -6.1573 1.00000 42 -6.1546 1.00000 43 -6.1533 1.00000 44 -6.1523 1.00000 45 -6.1511 1.00000 46 -6.1477 1.00000 47 -6.1464 1.00000 48 -6.1423 1.00000 49 -6.1409 1.00000 50 -6.0658 1.00000 51 -6.0600 1.00000 52 -6.0574 1.00000 53 -6.0016 1.00000 54 -5.9974 1.00000 55 -5.9958 1.00000 56 -5.9930 1.00000 57 -5.9914 1.00000 58 -5.9872 1.00000 59 -5.8345 1.00000 60 -5.8186 1.00000 61 -5.8052 1.00000 62 -5.8008 1.00000 63 -5.7988 1.00000 64 -5.7918 1.00000 65 -5.6809 1.00000 66 -5.6784 1.00000 67 -5.6735 1.00000 68 -5.6724 1.00000 69 -5.6691 1.00000 70 -5.6678 1.00000 71 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1.00000 123 -4.2202 1.00000 124 -4.2152 1.00000 125 -4.2131 1.00000 126 -4.2071 1.00000 127 -4.1471 1.00000 128 -4.1455 1.00000 129 -4.1371 1.00000 130 -4.1029 1.00000 131 -4.0860 1.00000 132 -4.0817 1.00000 133 -4.0705 1.00000 134 -4.0678 1.00000 135 -4.0623 1.00000 136 -4.0606 1.00000 137 -3.9593 1.00000 138 -3.9314 1.00000 139 -3.9273 1.00000 140 -3.9264 1.00000 141 -3.9212 1.00000 142 -3.9151 1.00000 143 -3.9092 1.00000 144 -3.9058 1.00000 145 -3.9056 1.00000 146 -3.7987 1.00000 147 -3.7926 1.00000 148 -3.7836 1.00000 149 -3.7035 1.00000 150 -3.6971 1.00000 151 -3.6923 1.00000 152 -3.6864 1.00000 153 -3.6834 1.00000 154 -3.6767 1.00000 155 -3.6045 1.00000 156 -3.6013 1.00000 157 -3.5899 1.00000 158 -3.5454 1.00000 159 -3.4611 1.00000 160 -3.4425 1.00000 161 -3.4409 1.00000 162 -3.4377 1.00000 163 -3.4344 1.00000 164 -3.4298 1.00000 165 -3.4247 1.00000 166 -3.3368 1.00000 167 -3.3346 1.00000 168 -3.3324 1.00000 169 -3.3262 1.00000 170 -3.3221 1.00000 171 -3.3163 1.00000 172 -3.3035 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VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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-.163E+02 -.736E-04 -.273E-04 0.401E-03 ----------------------------------------------------------------------------------------------- -.492E+02 -.248E+02 0.312E+01 -.313E-12 0.448E-12 0.202E-10 0.492E+02 0.248E+02 -.294E+01 0.196E-03 -.171E-03 -.181E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00107 6.36636 0.02062 0.003087 -0.003893 -0.003863 9.61784 8.76691 0.01572 0.006227 -0.001775 0.005664 8.23214 6.36721 0.02239 -0.001630 -0.003031 -0.020095 6.84412 8.76717 0.02842 -0.000420 -0.001954 -0.007895 12.38571 3.96477 0.02163 0.006320 -0.002811 -0.004781 11.00316 1.56236 0.03097 0.001451 0.000338 -0.000614 9.61755 3.96483 0.02464 -0.001704 -0.002827 -0.013390 2.68826 1.56463 0.02047 -0.002348 0.007373 -0.002302 15.15927 8.76664 0.03247 0.003470 -0.002139 -0.000260 13.77110 6.36786 0.01749 0.004291 -0.002461 -0.004348 12.38637 8.76615 0.02266 0.002657 -0.000243 0.007616 5.45835 6.36708 0.01842 0.002231 -0.006325 -0.012246 8.23038 1.56235 0.02726 0.001088 0.002137 -0.002707 6.84664 3.96359 0.02178 -0.003090 0.000886 -0.004824 5.45934 1.56317 0.02590 0.002813 -0.000680 -0.005457 4.07253 3.96394 0.01751 0.003894 0.000654 -0.015337 12.38686 7.16133 2.31803 0.001342 -0.003193 -0.002472 11.00294 4.75744 2.31941 -0.002726 0.000307 -0.010529 9.61812 7.16415 2.31533 -0.005504 0.004545 -0.002495 13.77211 4.75985 2.30676 0.011078 0.003176 0.008019 11.00302 9.56058 2.32333 -0.005206 -0.000582 0.006388 4.07648 2.36081 2.31957 -0.006940 -0.005394 -0.020530 8.23455 9.56517 2.31543 -0.000560 0.006203 -0.009101 12.39167 2.35618 2.32149 0.005443 0.004027 0.003794 8.23201 4.75964 2.31395 -0.002167 0.006974 -0.006853 6.84262 7.16087 2.31542 0.004123 0.004169 0.000585 5.45837 4.75782 2.30730 -0.005263 0.009769 0.004964 15.15939 7.15910 2.31808 0.006069 -0.005640 0.002934 9.61879 2.35464 2.32245 0.000448 0.001343 -0.002903 13.77218 9.56025 2.32736 0.005490 0.000774 -0.002958 6.84539 2.35860 2.32261 -0.004674 -0.003548 -0.007465 16.54637 9.55434 2.33602 0.003064 -0.007112 0.003540 5.46165 3.15147 4.57521 -0.022389 -0.000512 -0.046652 4.06737 5.55129 4.55386 0.013162 0.006053 -0.004270 2.68075 3.15075 4.57134 0.020029 0.007905 0.006466 12.38292 5.54993 4.56971 0.000788 0.002040 -0.014212 6.84545 0.75513 4.58784 0.005807 0.006773 -0.014162 11.00119 7.95601 4.58245 0.001440 0.000691 -0.017290 4.07222 0.75819 4.58279 -0.001578 -0.005049 -0.017807 13.77331 7.96181 4.57779 -0.002617 -0.010192 -0.004148 9.62154 5.55242 4.56806 -0.009685 0.000823 -0.013293 8.24159 3.14937 4.57124 -0.013919 0.013417 0.008593 6.84469 5.55548 4.55693 -0.003710 -0.010659 0.019067 11.00515 3.14359 4.58072 -0.020900 0.025836 -0.001674 8.22977 7.97136 4.56416 0.005348 -0.026666 0.003406 1.29901 0.75382 4.58832 0.001053 -0.005935 -0.020351 5.45858 7.94953 4.59449 0.000213 -0.020026 0.001241 9.61872 0.75069 4.59237 -0.008215 0.004377 -0.011709 6.84729 3.93467 6.84144 0.031370 0.006872 0.076940 5.45328 1.54038 6.88612 0.020275 0.030399 -0.020457 4.04692 3.93634 6.83869 0.048704 -0.004703 -0.003606 8.23045 1.54436 6.88939 -0.004252 0.029505 0.021052 5.45430 6.34651 6.85353 -0.028676 -0.050679 0.065813 15.15261 8.75248 6.89398 0.000782 0.002026 -0.010574 13.75309 6.35704 6.84118 -0.008830 0.004697 0.000819 12.38369 8.75313 6.88770 -0.002379 0.006819 -0.013999 2.67801 1.54374 6.88590 0.004455 -0.004360 -0.016576 12.37778 3.94804 6.87880 -0.010801 0.002163 -0.018822 10.99848 1.54655 6.89548 -0.010381 0.011672 -0.026661 9.62606 3.94684 6.87566 -0.092939 -0.007212 0.098321 9.61608 8.75676 6.88286 -0.007049 -0.009526 -0.031728 8.24578 6.37176 6.82478 -0.060448 -0.178335 0.307479 6.84573 8.75658 6.88881 0.002083 -0.007062 -0.037061 11.00121 6.35397 6.88146 0.009420 -0.002692 -0.043744 8.35294 3.57839 9.47646 0.267840 0.174666 3.066110 8.15663 5.35620 8.70361 0.179713 0.181245 1.992323 5.54330 4.84381 9.58746 -0.352721 0.584764 0.013940 4.72228 6.20352 9.56859 0.059745 -0.562385 -0.028616 7.74510 5.16796 9.70394 -0.378413 0.981286 -2.500492 4.72561 5.28327 9.21135 0.314879 0.298107 0.099338 8.66287 3.37753 10.70348 -0.865376 -1.564116 -1.317104 6.26133 4.60516 11.38423 2.831987 -1.689146 1.093705 7.77953 4.42677 11.47467 -1.946168 1.778053 -2.519686 ----------------------------------------------------------------------------------- total drift: -0.000461 0.000023 -0.000308 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.1617968134 eV energy without entropy= -452.1607406641 energy(sigma->0) = -452.16144476 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.274 7.196 7.836 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.836 36 0.365 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.197 7.838 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.202 7.841 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.192 7.831 48 0.365 0.273 7.198 7.836 49 0.372 0.214 7.215 7.802 50 0.375 0.213 7.204 7.793 51 0.367 0.212 7.210 7.789 52 0.375 0.215 7.202 7.792 53 0.361 0.215 7.204 7.781 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.799 56 0.376 0.215 7.202 7.792 57 0.375 0.215 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.375 0.217 7.207 7.799 61 0.376 0.215 7.202 7.793 62 0.381 0.228 7.209 7.817 63 0.374 0.213 7.205 7.792 64 0.375 0.214 7.204 7.793 65 0.792 0.342 0.166 1.300 66 1.028 0.561 0.254 1.843 67 1.123 0.628 0.334 2.085 68 1.160 0.606 0.339 2.105 69 0.153 0.622 0.000 0.775 70 0.148 0.637 0.000 0.785 71 0.154 0.621 0.000 0.775 72 0.156 0.615 0.000 0.771 73 0.532 0.654 0.081 1.267 -------------------------------------------------- tot 28.92 20.90 462.01 511.83 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): 6558.675 User time (sec): 5321.061 System time (sec): 1237.614 Elapsed time (sec): 6572.035 Maximum memory used (kb): 200992. Average memory used (kb): N/A Minor page faults: 666015 Major page faults: 9 Voluntary context switches: 3618