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 16:09:34 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.78 14 2.78 26 2.79 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 16 2.77 8 2.77 10 2.77 1 2.77 18 2.79 20 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.80 24 2.80 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 12 2.77 6 2.77 11 2.77 10 2.77 4 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 13 2.77 1 2.77 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.78 14 2.78 26 2.79 28 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.78 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 16 2.77 14 2.77 31 2.80 21 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 19 2.77 40 2.77 36 2.77 21 2.77 28 2.77 30 2.77 38 2.77 18 2.77 20 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 25 2.77 24 2.77 29 2.77 44 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.75 24 2.77 18 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77 35 2.78 16 2.79 5 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 17 2.77 38 2.77 37 2.77 31 2.77 22 2.77 39 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 27 2.76 31 2.76 35 2.76 39 2.77 33 2.77 23 2.77 24 2.77 21 2.77 20 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.996 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 29 2.77 27 2.77 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 47 2.77 27 2.77 19 2.78 25 2.78 23 2.78 4 2.79 3 2.79 12 2.79 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77 33 2.79 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.079- 34 2.76 20 2.77 17 2.77 47 2.77 26 2.77 30 2.77 40 2.77 32 2.77 27 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 25 2.77 31 2.77 18 2.77 48 2.78 24 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 21 2.77 31 2.77 17 2.77 29 2.77 37 2.77 28 2.77 48 2.77 32 2.78 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 30 2.77 25 2.77 33 2.77 21 2.77 29 2.77 37 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.75 29 2.77 48 2.77 26 2.77 46 2.77 28 2.77 30 2.78 23 2.78 24 2.78 6 2.80 4 2.80 9 2.80 33 0.329 0.329 0.158- 49 2.74 22 2.77 37 2.77 31 2.77 39 2.77 34 2.77 43 2.77 35 2.78 42 2.78 27 2.79 51 2.80 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78 43 2.78 47 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 44 2.76 22 2.76 39 2.77 34 2.77 46 2.77 24 2.77 36 2.77 51 2.77 33 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 41 2.76 18 2.76 20 2.77 17 2.77 34 2.77 35 2.77 44 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 39 2.77 38 2.77 33 2.77 30 2.77 21 2.77 42 2.77 31 2.78 48 2.78 52 2.79 56 2.80 50 2.80 38 0.578 0.829 0.158- 41 2.77 21 2.77 37 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77 23 2.78 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 38 2.77 28 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 25 2.77 38 2.77 43 2.78 42 2.78 44 2.78 60 2.79 45 2.80 64 2.82 42 0.580 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 44 2.77 37 2.77 33 2.78 41 2.78 49 2.78 43 2.79 60 2.79 52 2.82 43 0.328 0.580 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.78 47 2.78 34 2.78 45 2.78 42 2.79 53 2.79 62 2.79 49 2.80 44 0.830 0.328 0.157- 46 2.75 24 2.75 35 2.76 48 2.76 29 2.77 60 2.77 36 2.77 42 2.77 18 2.77 41 2.78 58 2.81 59 2.82 45 0.327 0.832 0.157- 23 2.75 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.83 46 0.078 0.080 0.158- 44 2.75 45 2.75 35 2.77 47 2.77 39 2.77 24 2.77 48 2.77 32 2.77 23 2.78 63 2.80 57 2.80 59 2.81 47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 46 2.77 45 2.77 40 2.77 28 2.77 26 2.77 43 2.78 34 2.78 63 2.81 54 2.82 48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 46 2.77 30 2.77 29 2.78 37 2.78 52 2.79 54 2.80 59 2.80 49 0.412 0.412 0.235- 33 2.74 66 2.75 52 2.78 50 2.78 42 2.78 53 2.79 51 2.79 43 2.80 60 2.81 62 2.83 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.80 39 2.80 37 2.80 33 2.81 51 0.159 0.413 0.236- 58 2.75 57 2.77 55 2.77 35 2.77 49 2.79 50 2.80 53 2.80 33 2.80 34 2.81 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.79 37 2.79 42 2.82 53 0.161 0.664 0.234- 68 2.75 47 2.75 54 2.76 63 2.76 34 2.78 43 2.79 55 2.79 49 2.79 62 2.80 51 2.80 54 0.911 0.913 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.663 0.236- 64 2.75 56 2.76 51 2.77 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 64 2.77 61 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 51 2.77 50 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.81 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81 44 2.82 60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 41 2.79 52 2.79 42 2.79 49 2.81 62 2.81 61 0.411 0.913 0.237- 62 2.73 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.83 62 0.412 0.666 0.234- 66 2.26 61 2.73 64 2.75 45 2.75 41 2.76 63 2.76 43 2.79 53 2.80 60 2.81 49 2.83 63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.546 0.396 0.320- 69 1.04 66 1.67 66 0.449 0.561 0.303- 69 1.02 65 1.67 62 2.26 49 2.75 67 0.252 0.500 0.326- 70 0.98 68 1.56 68 0.104 0.632 0.324- 70 0.97 67 1.56 53 2.75 69 0.445 0.480 0.318- 66 1.02 65 1.04 70 0.153 0.531 0.322- 68 0.97 67 0.98 71 0.595 0.390 0.382- 72 0.328 0.522 0.400- 73 0.472 0.408 0.405- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660952270 0.663163010 0.000638140 0.411157040 0.913092340 0.000441540 0.411157910 0.663189110 0.000574320 0.160893320 0.913237220 0.000686490 0.911018790 0.412980710 0.000712280 0.911361960 0.162804000 0.000977070 0.661263310 0.412943350 0.000691800 0.161281900 0.163162340 0.000822890 0.910907840 0.913090240 0.000802090 0.910690510 0.663188520 0.000497580 0.661002620 0.912941480 0.000660570 0.160849120 0.663175790 0.000386630 0.661240980 0.162622860 0.000838560 0.411315280 0.412782300 0.000549790 0.411158670 0.162896100 0.000972740 0.161141800 0.412810420 0.000714090 0.744586370 0.746008760 0.079752110 0.745091700 0.495766350 0.079644850 0.494766170 0.746323190 0.079550530 0.994681650 0.495971060 0.079505690 0.494880240 0.995884130 0.079893000 0.245312710 0.246458280 0.080255110 0.244778470 0.996739030 0.079536030 0.995513700 0.246017490 0.079956020 0.495035010 0.495765950 0.079325530 0.244444880 0.746181920 0.079222530 0.244900200 0.495751310 0.079312130 0.994523270 0.745898370 0.079459590 0.745079900 0.245596600 0.079733110 0.744470050 0.995973030 0.079971180 0.494700860 0.246012360 0.079931290 0.994760940 0.996002420 0.080020820 0.328712080 0.329405140 0.157983840 0.077865220 0.578904160 0.156689670 0.078626140 0.328976170 0.157836770 0.828258470 0.578487500 0.157345210 0.578021150 0.078999740 0.157894280 0.578105880 0.829161530 0.157681850 0.328079550 0.079600330 0.157836720 0.827886500 0.829772290 0.157410180 0.579135240 0.578939030 0.156873620 0.579543710 0.328371650 0.156962250 0.328449170 0.579727010 0.156242360 0.830031920 0.327584870 0.157298260 0.326877830 0.831544430 0.156651940 0.078246010 0.079591810 0.157867790 0.077762890 0.830015880 0.157206720 0.828513170 0.078999640 0.157853290 0.411563510 0.411712750 0.234885600 0.411608460 0.161065870 0.237230340 0.158950810 0.412910740 0.236396360 0.662142110 0.161473260 0.236730440 0.160699750 0.664414610 0.234472880 0.911074350 0.912630900 0.237066770 0.909696630 0.663428000 0.235619070 0.661396590 0.912402290 0.237088070 0.161358840 0.161950030 0.237269330 0.911323530 0.412125250 0.236879360 0.911878000 0.161821150 0.237242620 0.664482090 0.411977080 0.235262720 0.411402710 0.913346740 0.236908680 0.412057720 0.666444440 0.234097210 0.161399230 0.913315780 0.236836660 0.661796000 0.662751310 0.236853000 0.546192550 0.395759860 0.320068650 0.448821990 0.561227260 0.303407240 0.251895120 0.499546030 0.326011410 0.104212150 0.632471030 0.324392830 0.444762510 0.480113800 0.318450740 0.152946090 0.531290630 0.322453050 0.594905200 0.389609870 0.381604870 0.328452160 0.521880120 0.400186500 0.472111690 0.408139400 0.404696090 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66095227 0.66316301 0.00063814 0.41115704 0.91309234 0.00044154 0.41115791 0.66318911 0.00057432 0.16089332 0.91323722 0.00068649 0.91101879 0.41298071 0.00071228 0.91136196 0.16280400 0.00097707 0.66126331 0.41294335 0.00069180 0.16128190 0.16316234 0.00082289 0.91090784 0.91309024 0.00080209 0.91069051 0.66318852 0.00049758 0.66100262 0.91294148 0.00066057 0.16084912 0.66317579 0.00038663 0.66124098 0.16262286 0.00083856 0.41131528 0.41278230 0.00054979 0.41115867 0.16289610 0.00097274 0.16114180 0.41281042 0.00071409 0.74458637 0.74600876 0.07975211 0.74509170 0.49576635 0.07964485 0.49476617 0.74632319 0.07955053 0.99468165 0.49597106 0.07950569 0.49488024 0.99588413 0.07989300 0.24531271 0.24645828 0.08025511 0.24477847 0.99673903 0.07953603 0.99551370 0.24601749 0.07995602 0.49503501 0.49576595 0.07932553 0.24444488 0.74618192 0.07922253 0.24490020 0.49575131 0.07931213 0.99452327 0.74589837 0.07945959 0.74507990 0.24559660 0.07973311 0.74447005 0.99597303 0.07997118 0.49470086 0.24601236 0.07993129 0.99476094 0.99600242 0.08002082 0.32871208 0.32940514 0.15798384 0.07786522 0.57890416 0.15668967 0.07862614 0.32897617 0.15783677 0.82825847 0.57848750 0.15734521 0.57802115 0.07899974 0.15789428 0.57810588 0.82916153 0.15768185 0.32807955 0.07960033 0.15783672 0.82788650 0.82977229 0.15741018 0.57913524 0.57893903 0.15687362 0.57954371 0.32837165 0.15696225 0.32844917 0.57972701 0.15624236 0.83003192 0.32758487 0.15729826 0.32687783 0.83154443 0.15665194 0.07824601 0.07959181 0.15786779 0.07776289 0.83001588 0.15720672 0.82851317 0.07899964 0.15785329 0.41156351 0.41171275 0.23488560 0.41160846 0.16106587 0.23723034 0.15895081 0.41291074 0.23639636 0.66214211 0.16147326 0.23673044 0.16069975 0.66441461 0.23447288 0.91107435 0.91263090 0.23706677 0.90969663 0.66342800 0.23561907 0.66139659 0.91240229 0.23708807 0.16135884 0.16195003 0.23726933 0.91132353 0.41212525 0.23687936 0.91187800 0.16182115 0.23724262 0.66448209 0.41197708 0.23526272 0.41140271 0.91334674 0.23690868 0.41205772 0.66644444 0.23409721 0.16139923 0.91331578 0.23683666 0.66179600 0.66275131 0.23685300 0.54619255 0.39575986 0.32006865 0.44882199 0.56122726 0.30340724 0.25189512 0.49954603 0.32601141 0.10421215 0.63247103 0.32439283 0.44476251 0.48011380 0.31845074 0.15294609 0.53129063 0.32245305 0.59490520 0.38960987 0.38160487 0.32845216 0.52188012 0.40018650 0.47211169 0.40813940 0.40469609 position of ions in cartesian coordinates (Angst): 11.00412172 6.36738385 0.01853951 9.62013776 8.76708943 0.01282780 8.23482152 6.36763445 0.01668538 6.84629226 8.76848050 0.01994419 12.38971111 3.96524936 0.02069345 11.00667389 1.56316855 0.02838624 9.62049018 3.96489065 0.02009846 2.69259833 1.56660916 0.02390694 15.16081285 8.76706927 0.02330265 13.77308582 6.36762878 0.01445590 12.38931423 8.76564094 0.01919115 5.45959936 6.36750655 0.01123253 8.23260366 1.56142933 0.02436219 6.84844880 3.96334432 0.01597273 5.46148100 1.56405285 0.02826044 4.07495653 3.96361432 0.02074604 12.39061577 7.16283034 2.31699113 11.00901219 4.76011870 2.31387497 9.62262742 7.16584935 2.31113474 13.77732561 4.76208424 2.30983203 11.00732053 9.56201782 2.32108432 4.08598627 2.36637817 2.33160449 8.23920652 9.57022618 2.31071348 12.40094551 2.36214591 2.32291521 8.23665666 4.76011486 2.30459795 6.84655740 7.16449294 2.30160555 5.46335609 4.75997430 2.30420865 15.16102904 7.16177042 2.30849272 9.62207804 2.35810472 2.31643913 13.77499040 9.56287140 2.32335564 6.84845561 2.36209665 2.32219674 16.55010319 9.56315359 2.32479780 5.47043839 3.16279547 4.58981155 4.07240972 5.55836942 4.55221279 2.69538281 3.15867670 4.58553881 12.38963429 5.55436885 4.57125781 6.84639327 0.75851889 4.58720962 11.00581653 7.96122469 4.58103801 4.07864529 0.76428547 4.58553736 13.77849479 7.96708893 4.57314535 9.63013319 5.55870423 4.55755698 8.24565428 3.15287238 4.56013190 6.85517013 5.56627005 4.53921736 11.01843034 3.14531809 4.56989380 8.23368595 7.98410420 4.55111665 1.30871879 0.76420367 4.58644002 5.46330029 7.96942777 4.56723434 9.62357249 0.75851793 4.58601876 6.84527191 3.95307500 6.82399314 5.45632199 1.54647983 6.89211349 4.05122137 3.96457754 6.86788436 8.23622165 1.55039140 6.87759019 5.46481064 6.37940113 6.81200263 15.16011261 8.76265890 6.88736139 13.76339432 6.36992816 6.84530221 12.39069317 8.76046389 6.88798020 2.68673097 1.55496912 6.89324624 12.38834753 3.95703563 6.88191668 11.00694679 1.55373168 6.89247025 9.65082000 3.95561297 6.83494938 9.62427173 8.76953206 6.88276849 8.26284338 6.39889062 6.80108851 6.85233673 8.76923480 6.88067614 11.01119383 6.36343089 6.88115085 8.24945646 3.79990274 9.29876617 8.08717903 5.38864402 8.81471203 5.56194390 4.79640944 9.47141768 4.66146070 6.07269368 9.42439403 7.59252363 4.60983017 9.25176199 4.64088056 5.10120638 9.36803874 8.75543654 3.74085339 11.08654177 6.53453198 5.01085102 11.62638293 7.49675479 3.91876535 11.75739740 -------------------------------------------------------------------------------------------------------- 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 4627 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4223594E+04 (-0.2538328E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14398.783019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005136 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741780 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -403230.44618431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.54403605 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00063783 eigenvalues EBANDS = 2469.93978413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.59376094 eV energy without entropy = 4223.59312311 energy(sigma->0) = 4223.59354833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4326648E+04 (-0.3926054E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14398.783019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005136 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741780 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -403230.44618431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.54403605 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00466210 eigenvalues EBANDS = -1856.70318208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.05450520 eV energy without entropy = -103.04984310 energy(sigma->0) = -103.05295117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3236547E+03 (-0.3021214E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14398.783019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005136 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741780 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -403230.44618431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.54403605 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00930353 eigenvalues EBANDS = -2180.37181253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.70917002 eV energy without entropy = -426.71847355 energy(sigma->0) = -426.71227119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.8593900E+01 (-0.8489088E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14398.783019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005136 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741780 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -403230.44618431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.54403605 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01119866 eigenvalues EBANDS = -2188.96760778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.30307014 eV energy without entropy = -435.31426880 energy(sigma->0) = -435.30680302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11072 total energy-change (2. order) :-0.2930552E+00 (-0.2922959E+00) number of electron 674.0000009 magnetization 69.8699419 augmentation part 188.2996887 magnetization 53.6357170 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14398.783019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99694E+01 rms(broyden)= 0.99689E+01 rms(prec ) = 0.10046E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741780 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -403230.44618431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.54403605 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01122885 eigenvalues EBANDS = -2189.26069314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.59612531 eV energy without entropy = -435.60735416 energy(sigma->0) = -435.59986826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9688 total energy-change (2. order) : 0.4553899E+02 (-0.1112649E+02) number of electron 674.0000009 magnetization 67.2691255 augmentation part 199.4790144 magnetization 50.7288074 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.900511 electrons x Angstroem Tr[quadrupol] -14385.273823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023723 eV added-field ion interaction 10.252802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73845E+01 rms(broyden)= 0.73838E+01 rms(prec ) = 0.79734E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8817 0.8817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.88136037 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402381.15234816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99305411 PAW double counting = 52084.77378680 -50376.76442555 entropy T*S EENTRO = 0.00484678 eigenvalues EBANDS = -2917.83955843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.05713835 eV energy without entropy = -390.06198513 energy(sigma->0) = -390.05875394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11397 total energy-change (2. order) :-0.4374839E+03 (-0.4595178E+02) number of electron 674.0000008 magnetization 65.8259551 augmentation part 181.5639887 magnetization 45.0858645 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.766346 electrons x Angstroem Tr[quadrupol] -14406.163099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.339388 eV added-field ion interaction -77.038535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15238E+02 rms(broyden)= 0.15238E+02 rms(prec ) = 0.20559E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5837 1.0307 0.1367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.27435894 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -403195.75653847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.89053220 PAW double counting = 55804.92281389 -54127.83011265 entropy T*S EENTRO = 0.00650145 eigenvalues EBANDS = -2414.09470215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -827.54100104 eV energy without entropy = -827.54750249 energy(sigma->0) = -827.54316819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9944 total energy-change (2. order) : 0.3329484E+03 (-0.1066971E+02) number of electron 674.0000009 magnetization 62.8441624 augmentation part 194.9170074 magnetization 51.3107743 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.363142 electrons x Angstroem Tr[quadrupol] -14403.164181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.054360 eV added-field ion interaction 31.788468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91306E+01 rms(broyden)= 0.91303E+01 rms(prec ) = 0.10265E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6137 1.3662 0.3116 0.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.38638947 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -403029.34448220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.18913436 PAW double counting = 57712.62787982 -56059.42166428 entropy T*S EENTRO = 0.00774301 eigenvalues EBANDS = -2333.08374813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.59260221 eV energy without entropy = -494.60034522 energy(sigma->0) = -494.59518321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) : 0.6524276E+02 (-0.7028711E+01) number of electron 674.0000009 magnetization 59.8744495 augmentation part 199.5387268 magnetization 49.9160169 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.890356 electrons x Angstroem Tr[quadrupol] -14381.225036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023191 eV added-field ion interaction -26.076038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63130E+01 rms(broyden)= 0.63128E+01 rms(prec ) = 0.87043E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7186 1.7214 0.6826 0.3500 0.1206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.55305190 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402335.29148068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.23998324 PAW double counting = 60610.84804325 -58989.16460294 entropy T*S EENTRO = -0.00387053 eigenvalues EBANDS = -2877.57711304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.34984306 eV energy without entropy = -429.34597253 energy(sigma->0) = -429.34855288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10292 total energy-change (2. order) : 0.6084785E+02 (-0.3763437E+01) number of electron 674.0000009 magnetization 57.4661035 augmentation part 200.4129093 magnetization 41.0488231 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.547039 electrons x Angstroem Tr[quadrupol] -14406.670783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.070017 eV added-field ion interaction -54.539993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26806E+01 rms(broyden)= 0.26804E+01 rms(prec ) = 0.34645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7230 1.8478 0.6561 0.6561 0.3323 0.1226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.04227195 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402953.53672501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.28487372 PAW double counting = 61235.13233961 -59607.99904874 entropy T*S EENTRO = 0.00658744 eigenvalues EBANDS = -2180.47843328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.50198857 eV energy without entropy = -368.50857601 energy(sigma->0) = -368.50418438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10390 total energy-change (2. order) :-0.1276186E+02 (-0.1505859E+01) number of electron 674.0000009 magnetization 56.0133899 augmentation part 201.0095805 magnetization 39.6220167 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.024464 electrons x Angstroem Tr[quadrupol] -14410.239814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 0.862447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36697E+01 rms(broyden)= 0.36692E+01 rms(prec ) = 0.48242E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7392 2.1911 0.7514 0.5305 0.5305 0.3088 0.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.51471112 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402974.74819820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.45222697 PAW double counting = 61979.21750912 -60357.38787851 entropy T*S EENTRO = 0.00017423 eigenvalues EBANDS = -2217.35853801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.26384754 eV energy without entropy = -381.26402177 energy(sigma->0) = -381.26390562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9944 total energy-change (2. order) : 0.8903496E+01 (-0.4534138E+00) number of electron 674.0000009 magnetization 54.9386724 augmentation part 200.9546675 magnetization 39.7654475 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.201085 electrons x Angstroem Tr[quadrupol] -14405.163173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001183 eV added-field ion interaction 8.289040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19939E+01 rms(broyden)= 0.19938E+01 rms(prec ) = 0.23657E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6898 2.1129 0.5895 0.5895 0.1228 0.6078 0.5108 0.2954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.94013818 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402877.53635409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.68624734 PAW double counting = 62521.83321021 -60906.15984887 entropy T*S EENTRO = -0.01625530 eigenvalues EBANDS = -2307.15363431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.36035112 eV energy without entropy = -372.34409582 energy(sigma->0) = -372.35493269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10121 total energy-change (2. order) : 0.9505441E+00 (-0.1534950E+00) number of electron 674.0000009 magnetization 54.0296153 augmentation part 200.9971334 magnetization 38.6868185 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.289384 electrons x Angstroem Tr[quadrupol] -14401.756372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002450 eV added-field ion interaction 12.792279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14113E+01 rms(broyden)= 0.14113E+01 rms(prec ) = 0.15355E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6492 2.0908 0.6704 0.6704 0.1228 0.4859 0.4859 0.3335 0.3335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.44211015 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402803.42185121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.44066141 PAW double counting = 62358.65278606 -60741.15843093 entropy T*S EENTRO = -0.01037404 eigenvalues EBANDS = -2386.40085416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.40980698 eV energy without entropy = -371.39943294 energy(sigma->0) = -371.40634896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10152 total energy-change (2. order) :-0.2362430E+01 (-0.8669392E-01) number of electron 674.0000009 magnetization 51.2448969 augmentation part 200.9583817 magnetization 35.3940040 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.301120 electrons x Angstroem Tr[quadrupol] -14400.015509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002653 eV added-field ion interaction 12.412675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11148E+01 rms(broyden)= 0.11147E+01 rms(prec ) = 0.11570E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7040 2.1186 0.9910 0.9910 0.6263 0.4892 0.4892 0.3074 0.1228 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.06230392 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402771.77259497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.03645236 PAW double counting = 62298.12283064 -60679.60259356 entropy T*S EENTRO = -0.00820841 eigenvalues EBANDS = -2418.65657287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.77223715 eV energy without entropy = -373.76402874 energy(sigma->0) = -373.76950101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11662 total energy-change (2. order) :-0.9152093E+01 (-0.2351202E+00) number of electron 674.0000009 magnetization 48.4460060 augmentation part 200.8680874 magnetization 33.4453172 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.254760 electrons x Angstroem Tr[quadrupol] -14397.228238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001899 eV added-field ion interaction 16.582472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15249E+01 rms(broyden)= 0.15249E+01 rms(prec ) = 0.18135E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7211 2.1555 1.1313 1.1313 0.7476 0.5399 0.5399 0.1228 0.3535 0.2840 0.2046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.23285448 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402728.42560667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.26261790 PAW double counting = 62384.83306747 -60766.04667862 entropy T*S EENTRO = -0.00852499 eigenvalues EBANDS = -2469.81820543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92433012 eV energy without entropy = -382.91580514 energy(sigma->0) = -382.92148846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11309 total energy-change (2. order) :-0.5147045E+01 (-0.1965566E+00) number of electron 674.0000009 magnetization 47.1076532 augmentation part 200.4984790 magnetization 31.8385033 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.188727 electrons x Angstroem Tr[quadrupol] -14397.584546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001042 eV added-field ion interaction 13.410495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13821E+01 rms(broyden)= 0.13821E+01 rms(prec ) = 0.17583E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7110 2.0712 1.1674 1.1674 0.9200 0.5785 0.5785 0.4470 0.1228 0.2897 0.2897 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.06173482 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402766.16041362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.24581465 PAW double counting = 62451.87224453 -60832.06572818 entropy T*S EENTRO = -0.00275984 eigenvalues EBANDS = -2432.06841344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.07137533 eV energy without entropy = -388.06861549 energy(sigma->0) = -388.07045538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10563 total energy-change (2. order) :-0.7596882E+00 (-0.9152576E-01) number of electron 674.0000009 magnetization 44.8278207 augmentation part 200.2188996 magnetization 29.9500193 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.209076 electrons x Angstroem Tr[quadrupol] -14399.174430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001279 eV added-field ion interaction 7.370867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82991E+00 rms(broyden)= 0.82988E+00 rms(prec ) = 0.98167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7268 1.9433 1.9433 0.9100 0.9100 0.6153 0.6153 0.4672 0.4672 0.1228 0.3037 0.2328 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.02186955 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402819.57611970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.38480786 PAW double counting = 62364.27196976 -60742.84852465 entropy T*S EENTRO = -0.00765231 eigenvalues EBANDS = -2374.12355974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.83106349 eV energy without entropy = -388.82341118 energy(sigma->0) = -388.82851272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10916 total energy-change (2. order) :-0.3966082E+01 (-0.8095784E-01) number of electron 674.0000009 magnetization 43.1151862 augmentation part 200.2237815 magnetization 29.0189399 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.178764 electrons x Angstroem Tr[quadrupol] -14399.449410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000935 eV added-field ion interaction 8.969029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71638E+00 rms(broyden)= 0.71637E+00 rms(prec ) = 0.82050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7318 2.0812 2.0812 1.0260 0.6977 0.6977 0.7608 0.5119 0.5119 0.1228 0.3141 0.2788 0.2395 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.62037537 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402820.05541145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.39663060 PAW double counting = 62277.61744516 -60655.69826477 entropy T*S EENTRO = -0.00622094 eigenvalues EBANDS = -2376.71784555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.79714583 eV energy without entropy = -392.79092490 energy(sigma->0) = -392.79507219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10470 total energy-change (2. order) :-0.1805060E+01 (-0.3717282E-01) number of electron 674.0000009 magnetization 41.3004936 augmentation part 200.3377185 magnetization 27.9409656 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.226422 electrons x Angstroem Tr[quadrupol] -14398.818789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001500 eV added-field ion interaction 12.035709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71021E+00 rms(broyden)= 0.71021E+00 rms(prec ) = 0.81664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7298 2.1732 2.0654 0.8223 0.8223 0.8889 0.8889 0.5373 0.5373 0.1228 0.3178 0.3133 0.3133 0.2245 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.68649056 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402798.16427597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.06189113 PAW double counting = 62237.53926193 -60615.90189237 entropy T*S EENTRO = -0.01110660 eigenvalues EBANDS = -2401.85871981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.60220539 eV energy without entropy = -394.59109879 energy(sigma->0) = -394.59850319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10950 total energy-change (2. order) :-0.1816838E+01 (-0.3532719E-01) number of electron 674.0000009 magnetization 37.7883758 augmentation part 200.3989448 magnetization 25.0953414 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.258725 electrons x Angstroem Tr[quadrupol] -14398.713221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001958 eV added-field ion interaction 14.524732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67990E+00 rms(broyden)= 0.67990E+00 rms(prec ) = 0.77255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7618 2.3008 2.3008 1.1342 1.1342 0.7235 0.7235 0.5716 0.5716 0.4900 0.1228 0.3831 0.2996 0.2597 0.1900 0.2217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.17505476 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402790.55561226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.70377451 PAW double counting = 62192.14616077 -60570.49084908 entropy T*S EENTRO = -0.01479298 eigenvalues EBANDS = -2412.42892456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.41904310 eV energy without entropy = -396.40425011 energy(sigma->0) = -396.41411210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12223 total energy-change (2. order) :-0.3195640E+01 (-0.1029222E+00) number of electron 674.0000009 magnetization 33.4531329 augmentation part 200.3888487 magnetization 22.1578083 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.275900 electrons x Angstroem Tr[quadrupol] -14399.019317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002227 eV added-field ion interaction 13.842607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59480E+00 rms(broyden)= 0.59479E+00 rms(prec ) = 0.63277E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8469 2.9233 2.5806 1.4599 1.4599 0.6985 0.6985 0.7033 0.5676 0.5676 0.5169 0.1228 0.3199 0.2973 0.2367 0.1895 0.2074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.49266140 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402796.92744237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.48226972 PAW double counting = 62074.83420821 -60452.40732240 entropy T*S EENTRO = -0.01716344 eigenvalues EBANDS = -2407.11804005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.61468318 eV energy without entropy = -399.59751975 energy(sigma->0) = -399.60896204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12651 total energy-change (2. order) :-0.4145969E+01 (-0.1343703E+00) number of electron 674.0000009 magnetization 28.8830457 augmentation part 200.2312300 magnetization 19.1311908 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.178865 electrons x Angstroem Tr[quadrupol] -14400.088669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000936 eV added-field ion interaction 8.440425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51893E+00 rms(broyden)= 0.51892E+00 rms(prec ) = 0.53849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9094 4.3795 2.3279 1.5617 1.5617 0.7307 0.7307 0.7491 0.5605 0.5605 0.5953 0.1228 0.3341 0.2986 0.3139 0.2371 0.1898 0.2063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.09177019 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402825.32321129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.49064760 PAW double counting = 61959.21387137 -60335.65818148 entropy T*S EENTRO = -0.01054203 eigenvalues EBANDS = -2375.61115241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.76065230 eV energy without entropy = -403.75011027 energy(sigma->0) = -403.75713829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12616 total energy-change (2. order) :-0.3766343E+01 (-0.1184047E+00) number of electron 674.0000009 magnetization 25.5598695 augmentation part 200.0899415 magnetization 17.5136121 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.054093 electrons x Angstroem Tr[quadrupol] -14401.429248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction 2.552610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49002E+00 rms(broyden)= 0.49001E+00 rms(prec ) = 0.50100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9473 5.3832 2.3640 1.6220 1.6220 0.7611 0.7611 0.5624 0.5624 0.6890 0.6890 0.1228 0.3906 0.3350 0.2961 0.2622 0.2362 0.1897 0.2036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.20480624 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402852.28383928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.54735395 PAW double counting = 61886.41965205 -60262.45755926 entropy T*S EENTRO = -0.01952741 eigenvalues EBANDS = -2343.98402759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.52699557 eV energy without entropy = -407.50746815 energy(sigma->0) = -407.52048643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11808 total energy-change (2. order) :-0.2376058E+01 (-0.5624942E-01) number of electron 674.0000009 magnetization 23.7021654 augmentation part 200.0356141 magnetization 17.0885349 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.077119 electrons x Angstroem Tr[quadrupol] -14402.663298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000174 eV added-field ion interaction -3.639180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48907E+00 rms(broyden)= 0.48906E+00 rms(prec ) = 0.49588E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9226 5.6091 2.4006 1.6468 1.6468 0.7704 0.7704 0.6788 0.6788 0.5638 0.5638 0.1228 0.3484 0.3484 0.2953 0.2752 0.2393 0.1991 0.1887 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.01292750 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402871.98952621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.59603067 PAW double counting = 61830.06072451 -60205.94464334 entropy T*S EENTRO = -0.02650150 eigenvalues EBANDS = -2318.65821119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.90305383 eV energy without entropy = -409.87655232 energy(sigma->0) = -409.89421999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11077 total energy-change (2. order) :-0.1094882E+01 (-0.1666683E-01) number of electron 674.0000009 magnetization 22.2573883 augmentation part 200.0009533 magnetization 16.5198214 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.156818 electrons x Angstroem Tr[quadrupol] -14403.573414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000719 eV added-field ion interaction -5.996400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48800E+00 rms(broyden)= 0.48800E+00 rms(prec ) = 0.49318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8773 5.6011 2.3994 1.6460 1.6460 0.7702 0.7702 0.6794 0.6794 0.5638 0.5638 0.3502 0.3502 0.1228 0.2952 0.2769 0.2392 0.1990 0.1879 0.1879 0.0178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.65516226 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402886.13750716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.69197841 PAW double counting = 61793.66323223 -60169.36965267 entropy T*S EENTRO = -0.02853704 eigenvalues EBANDS = -2302.51875727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.99793548 eV energy without entropy = -410.96939845 energy(sigma->0) = -410.98842314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) :-0.6086682E+00 (-0.7891049E-02) number of electron 674.0000009 magnetization 22.5786802 augmentation part 199.9847787 magnetization 17.5579762 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.208925 electrons x Angstroem Tr[quadrupol] -14404.213403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001277 eV added-field ion interaction -7.365541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50052E+00 rms(broyden)= 0.50052E+00 rms(prec ) = 0.50709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8831 5.4503 2.3872 1.6137 1.6137 0.7951 0.7762 0.7762 0.6749 0.6749 0.5667 0.5667 0.4206 0.4206 0.1228 0.3087 0.3036 0.2690 0.2356 0.2058 0.1898 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.28546315 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402894.42561212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19916875 PAW double counting = 61764.91623934 -60140.49152815 entropy T*S EENTRO = -0.02777772 eigenvalues EBANDS = -2293.10870265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.60660366 eV energy without entropy = -411.57882595 energy(sigma->0) = -411.59734442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10492 total energy-change (2. order) : 0.5077859E-02 (-0.8049498E-03) number of electron 674.0000009 magnetization 24.2324200 augmentation part 199.9895261 magnetization 19.0398081 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.195232 electrons x Angstroem Tr[quadrupol] -14404.147345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001115 eV added-field ion interaction -6.300289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49739E+00 rms(broyden)= 0.49739E+00 rms(prec ) = 0.50514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9028 5.3294 2.3756 1.6919 1.5982 1.5982 0.7947 0.7947 0.5736 0.5736 0.6595 0.6595 0.5487 0.5487 0.1228 0.3199 0.3199 0.2948 0.2557 0.2362 0.1897 0.2042 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.35087767 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402893.07227187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19368847 PAW double counting = 61768.28582211 -60143.86754084 entropy T*S EENTRO = -0.02816171 eigenvalues EBANDS = -2295.51008537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.60152580 eV energy without entropy = -411.57336410 energy(sigma->0) = -411.59213857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11149 total energy-change (2. order) : 0.1334215E+00 (-0.3350243E-02) number of electron 674.0000009 magnetization 27.3035941 augmentation part 200.0187097 magnetization 21.2216558 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.147165 electrons x Angstroem Tr[quadrupol] -14403.663689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000634 eV added-field ion interaction -5.188236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49765E+00 rms(broyden)= 0.49765E+00 rms(prec ) = 0.50884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9793 5.2878 3.3926 2.4599 1.6246 1.6246 0.9041 0.9041 0.6983 0.6983 0.5623 0.5623 0.6351 0.6351 0.4250 0.1228 0.3150 0.3081 0.3081 0.2544 0.2356 0.1897 0.2046 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.46341222 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402886.22738863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.29236017 PAW double counting = 61781.99087306 -60157.68369469 entropy T*S EENTRO = -0.02803780 eigenvalues EBANDS = -2303.32177435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46810427 eV energy without entropy = -411.44006647 energy(sigma->0) = -411.45875834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12788 total energy-change (2. order) :-0.3373412E-01 (-0.8425467E-02) number of electron 674.0000009 magnetization 32.2256645 augmentation part 200.0501844 magnetization 24.4318577 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.109668 electrons x Angstroem Tr[quadrupol] -14402.761218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000352 eV added-field ion interaction -4.193480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49148E+00 rms(broyden)= 0.49148E+00 rms(prec ) = 0.50192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0873 5.9027 5.6674 2.5162 1.5943 1.5943 1.0592 1.0592 0.7237 0.7237 0.5623 0.5623 0.6049 0.6049 0.5014 0.1228 0.3258 0.3258 0.3097 0.2830 0.2510 0.2357 0.1897 0.2045 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.45844996 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402871.37371123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.38786477 PAW double counting = 61787.30972753 -60162.97143300 entropy T*S EENTRO = -0.01815263 eigenvalues EBANDS = -2319.34072953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.50183839 eV energy without entropy = -411.48368575 energy(sigma->0) = -411.49578751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14913 total energy-change (2. order) : 0.1466941E+00 (-0.2332305E-01) number of electron 674.0000009 magnetization 33.9804988 augmentation part 200.0579053 magnetization 24.3567114 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.022791 electrons x Angstroem Tr[quadrupol] -14401.586163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -0.939498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64125E+00 rms(broyden)= 0.64124E+00 rms(prec ) = 0.66532E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0634 6.3778 5.6024 2.5243 1.5869 1.5869 1.0658 1.0658 0.7248 0.7248 0.5623 0.5623 0.6077 0.6077 0.4891 0.1228 0.3278 0.3278 0.3157 0.2877 0.2518 0.2357 0.1897 0.2045 0.1711 0.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.71276827 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402854.04905334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.10173467 PAW double counting = 61791.01857199 -60166.53223773 entropy T*S EENTRO = -0.01188353 eigenvalues EBANDS = -2340.64119040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.35514433 eV energy without entropy = -411.34326080 energy(sigma->0) = -411.35118316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10578 total energy-change (2. order) : 0.1994965E+00 (-0.1657713E-02) number of electron 674.0000009 magnetization 18.9871807 augmentation part 200.0569147 magnetization 8.9562307 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.020581 electrons x Angstroem Tr[quadrupol] -14401.083436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.848376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69084E+00 rms(broyden)= 0.69083E+00 rms(prec ) = 0.71262E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0183 7.8544 2.3546 1.8372 1.8372 1.7116 1.7116 1.0693 1.0693 0.7308 0.7308 0.5630 0.5630 0.6177 0.5794 0.5794 0.1228 0.3657 0.3164 0.3164 0.2948 0.2545 0.2358 0.2046 0.1897 0.1709 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.50064538 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402847.18386059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.42280438 PAW double counting = 61804.20268695 -60179.73051228 entropy T*S EENTRO = -0.00831678 eigenvalues EBANDS = -2349.40524063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.15564783 eV energy without entropy = -411.14733105 energy(sigma->0) = -411.15287557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16717 total energy-change (2. order) :-0.1421881E+01 (-0.1054186E+00) number of electron 674.0000009 magnetization 19.1078284 augmentation part 199.6430481 magnetization 13.9158646 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.425704 electrons x Angstroem Tr[quadrupol] -14406.670578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005302 eV added-field ion interaction -16.278078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80461E+00 rms(broyden)= 0.80380E+00 rms(prec ) = 0.85858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9820 7.8438 2.3593 1.8511 1.8511 1.7116 1.7116 1.0696 1.0696 0.7309 0.7309 0.5631 0.5631 0.6174 0.5797 0.5797 0.1228 0.3668 0.3164 0.3164 0.2950 0.2545 0.2358 0.2046 0.1897 0.1959 0.1709 0.0127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.36890160 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402925.19521120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62723410 PAW double counting = 61701.45648189 -60077.09914240 entropy T*S EENTRO = -0.02436893 eigenvalues EBANDS = -2253.75757006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.57752926 eV energy without entropy = -412.55316034 energy(sigma->0) = -412.56940629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11173 total energy-change (2. order) :-0.1373093E+00 (-0.2068837E-02) number of electron 674.0000009 magnetization 10.5971607 augmentation part 199.8721300 magnetization 5.8517168 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.412744 electrons x Angstroem Tr[quadrupol] -14406.638947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004984 eV added-field ion interaction -13.319593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64236E+00 rms(broyden)= 0.64218E+00 rms(prec ) = 0.67685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1638 12.2948 2.1708 2.1708 2.2089 1.9407 1.9407 1.1060 1.1060 0.7451 0.7451 0.5655 0.5655 0.6389 0.6389 0.5351 0.5351 0.1228 0.3345 0.3345 0.2934 0.2821 0.2504 0.2354 0.2046 0.1897 0.1710 0.1940 0.0648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.32770421 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402920.12497199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.44641924 PAW double counting = 61701.47640562 -60077.17625833 entropy T*S EENTRO = -0.03054180 eigenvalues EBANDS = -2261.67974122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.71483854 eV energy without entropy = -412.68429674 energy(sigma->0) = -412.70465794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15983 total energy-change (2. order) :-0.1338414E+01 (-0.3961808E-01) number of electron 674.0000009 magnetization 9.5576215 augmentation part 199.1926983 magnetization 8.2229000 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.661899 electrons x Angstroem Tr[quadrupol] -14409.933305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012817 eV added-field ion interaction -19.385192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96500E+00 rms(broyden)= 0.96405E+00 rms(prec ) = 0.10962E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 12.4123 2.1673 2.1673 2.2168 1.9436 1.9436 1.1038 1.1038 0.7451 0.7451 0.5655 0.5655 0.6373 0.6373 0.5371 0.5371 0.1228 0.3347 0.3347 0.2932 0.2825 0.2503 0.2354 0.2046 0.1897 0.1941 0.1710 0.0149 0.0648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.25427224 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402961.72085184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.40990138 PAW double counting = 61686.66766090 -60062.80703737 entropy T*S EENTRO = 0.00304695 eigenvalues EBANDS = -2213.90639010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.05325209 eV energy without entropy = -414.05629904 energy(sigma->0) = -414.05426774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11290 total energy-change (2. order) : 0.3384143E+00 (-0.1931250E-02) number of electron 674.0000009 magnetization 9.2398515 augmentation part 199.2130271 magnetization 8.1097951 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.638861 electrons x Angstroem Tr[quadrupol] -14408.973505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011940 eV added-field ion interaction -39.677734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93867E+00 rms(broyden)= 0.93864E+00 rms(prec ) = 0.10726E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1027 12.5139 2.1727 2.1727 2.1863 1.9526 1.9526 1.0965 1.0965 0.7452 0.7452 0.6398 0.6398 0.5656 0.5656 0.5317 0.5317 0.3345 0.3345 0.1228 0.2927 0.2828 0.2504 0.2355 0.2046 0.1897 0.1933 0.1710 0.1487 0.1487 0.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.96260771 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402959.51331965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58546016 PAW double counting = 61674.57978378 -60050.74434277 entropy T*S EENTRO = 0.00988552 eigenvalues EBANDS = -2195.64105830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.71483781 eV energy without entropy = -413.72472332 energy(sigma->0) = -413.71813298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10503 total energy-change (2. order) : 0.2225161E+00 (-0.3489872E-03) number of electron 674.0000009 magnetization 5.0064127 augmentation part 199.3391340 magnetization 3.9999821 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.623920 electrons x Angstroem Tr[quadrupol] -14408.401829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011388 eV added-field ion interaction -48.057444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83357E+00 rms(broyden)= 0.83354E+00 rms(prec ) = 0.94525E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1612 14.5755 2.1498 2.1498 2.1816 2.0291 2.0291 1.1128 1.1128 0.7471 0.7471 0.5661 0.5661 0.6300 0.6300 0.5629 0.5438 0.3793 0.3793 0.1228 0.3493 0.3253 0.2940 0.2855 0.2517 0.2348 0.2260 0.2044 0.1709 0.1897 0.1882 0.0623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.58344963 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402955.74738756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70123359 PAW double counting = 61678.63585715 -60054.87642224 entropy T*S EENTRO = 0.00442255 eigenvalues EBANDS = -2190.83962052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.49232166 eV energy without entropy = -413.49674421 energy(sigma->0) = -413.49379585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15384 total energy-change (2. order) :-0.3139661E+00 (-0.7006424E-02) number of electron 674.0000009 magnetization 3.3514843 augmentation part 199.6953828 magnetization 3.3691130 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.672915 electrons x Angstroem Tr[quadrupol] -14408.723989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013247 eV added-field ion interaction -55.846733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56687E+00 rms(broyden)= 0.56600E+00 rms(prec ) = 0.62352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1753 15.5741 2.1658 2.1658 2.2204 2.0258 2.0258 1.1309 1.1309 0.7396 0.7396 0.5511 0.5511 0.5657 0.5657 0.6536 0.5879 0.5879 0.5221 0.3644 0.1228 0.3198 0.2971 0.2788 0.2534 0.2372 0.2372 0.2044 0.1897 0.1711 0.1837 0.1837 0.0623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.79230119 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402953.66375550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.27750751 PAW double counting = 61671.01373436 -60047.48664727 entropy T*S EENTRO = 0.01174862 eigenvalues EBANDS = -2184.79732242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.80628777 eV energy without entropy = -413.81803639 energy(sigma->0) = -413.81020397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14397 total energy-change (2. order) :-0.5939926E+00 (-0.3419281E-02) number of electron 674.0000009 magnetization 3.8573861 augmentation part 199.5981515 magnetization 4.3721356 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.712728 electrons x Angstroem Tr[quadrupol] -14408.998347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014861 eV added-field ion interaction -61.277405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62456E+00 rms(broyden)= 0.62448E+00 rms(prec ) = 0.70046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1612 15.3963 2.3464 2.3464 2.0726 1.9849 1.9849 1.1306 1.1306 0.8288 0.8288 0.7150 0.7150 0.7112 0.5629 0.5629 0.5178 0.5178 0.5039 0.3406 0.3406 0.2970 0.2970 0.1228 0.2922 0.2797 0.2528 0.2354 0.2046 0.1897 0.1954 0.1709 0.1800 0.0623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.36001510 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402955.66245509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.74589891 PAW double counting = 61674.27609782 -60050.86469742 entropy T*S EENTRO = 0.01752217 eigenvalues EBANDS = -2177.31880761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.40028038 eV energy without entropy = -414.41780255 energy(sigma->0) = -414.40612110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12697 total energy-change (2. order) : 0.7254348E-01 (-0.1908693E-02) number of electron 674.0000009 magnetization 1.6684998 augmentation part 199.6319043 magnetization 2.2002166 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.692212 electrons x Angstroem Tr[quadrupol] -14408.603180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014018 eV added-field ion interaction -59.513500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57703E+00 rms(broyden)= 0.57702E+00 rms(prec ) = 0.64471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2537 18.4866 2.3458 2.3458 2.2598 2.2598 1.6014 1.1949 1.1949 1.1062 1.1062 0.7340 0.7340 0.5650 0.5650 0.6239 0.5799 0.5799 0.5270 0.3589 0.3589 0.1228 0.3461 0.3232 0.2923 0.2923 0.2546 0.2434 0.2358 0.0623 0.2045 0.1897 0.1903 0.1710 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.12476371 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402943.60564453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.74799840 PAW double counting = 61715.20572174 -60092.19129561 entropy T*S EENTRO = 0.01688115 eigenvalues EBANDS = -2190.67230750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.32773690 eV energy without entropy = -414.34461805 energy(sigma->0) = -414.33336395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15467 total energy-change (2. order) : 0.9813146E-01 (-0.1067209E-01) number of electron 674.0000009 magnetization 0.6765888 augmentation part 199.9758786 magnetization 0.9468825 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.662032 electrons x Angstroem Tr[quadrupol] -14407.879912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012822 eV added-field ion interaction -54.943476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25694E+00 rms(broyden)= 0.25581E+00 rms(prec ) = 0.28271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 20.5096 2.2030 2.2030 2.3676 2.3676 1.6071 1.2569 1.2569 1.0702 1.0702 0.7383 0.7383 0.5670 0.5670 0.6258 0.6258 0.5593 0.5593 0.3604 0.3604 0.4004 0.1228 0.3363 0.3084 0.3084 0.2848 0.2540 0.2466 0.2354 0.2045 0.1897 0.1905 0.1709 0.1721 0.0623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.69598341 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402904.35168585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.46369131 PAW double counting = 61755.51214888 -60133.26039326 entropy T*S EENTRO = -0.00016090 eigenvalues EBANDS = -2233.33533478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.22960544 eV energy without entropy = -414.22944455 energy(sigma->0) = -414.22955181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12610 total energy-change (2. order) :-0.5952179E+00 (-0.1314494E-02) number of electron 674.0000009 magnetization 0.7107311 augmentation part 200.1207559 magnetization 0.8460120 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.637839 electrons x Angstroem Tr[quadrupol] -14408.047516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011902 eV added-field ion interaction -51.032620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29877E+00 rms(broyden)= 0.29821E+00 rms(prec ) = 0.32356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2736 20.9194 2.4145 2.4145 2.1501 2.1501 1.5838 1.3240 1.3240 0.9950 0.9950 0.7449 0.7449 0.6484 0.6484 0.5682 0.5682 0.5256 0.4954 0.4954 0.3522 0.3522 0.1228 0.3469 0.3229 0.3229 0.2961 0.2961 0.2569 0.2467 0.2356 0.0623 0.2045 0.1897 0.1905 0.1710 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.60775902 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402898.31348789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.81897835 PAW double counting = 61757.27771718 -60135.14001110 entropy T*S EENTRO = 0.00450608 eigenvalues EBANDS = -2243.12643076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.82482338 eV energy without entropy = -414.82932946 energy(sigma->0) = -414.82632541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10854 total energy-change (2. order) :-0.2256685E+00 (-0.4353487E-03) number of electron 674.0000009 magnetization 0.9039592 augmentation part 200.1148870 magnetization 1.0171679 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.638373 electrons x Angstroem Tr[quadrupol] -14408.284704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011922 eV added-field ion interaction -45.361335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27797E+00 rms(broyden)= 0.27794E+00 rms(prec ) = 0.30324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2742 21.4085 2.4925 2.4925 2.0876 2.0876 1.5612 1.4076 1.4076 0.9219 0.9219 0.7982 0.7982 0.7199 0.7199 0.5642 0.5642 0.6318 0.5574 0.5574 0.3692 0.3692 0.4112 0.1228 0.3468 0.3214 0.2941 0.2941 0.2574 0.2478 0.2356 0.0623 0.2045 0.1898 0.1902 0.1850 0.1710 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.27902438 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402896.39450405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56027566 PAW double counting = 61766.34833237 -60144.30511616 entropy T*S EENTRO = 0.00458713 eigenvalues EBANDS = -2250.58923698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.05049191 eV energy without entropy = -415.05507904 energy(sigma->0) = -415.05202095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11238 total energy-change (2. order) :-0.1405748E+00 (-0.6942909E-03) number of electron 674.0000009 magnetization 1.3154824 augmentation part 200.0874108 magnetization 1.4107446 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.633837 electrons x Angstroem Tr[quadrupol] -14408.259062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011753 eV added-field ion interaction -43.147900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23076E+00 rms(broyden)= 0.23076E+00 rms(prec ) = 0.25474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2754 21.7266 2.4151 2.4151 2.0415 2.0415 1.5984 1.5984 1.5921 1.0312 1.0312 0.8856 0.8856 0.7240 0.7240 0.5643 0.5643 0.6450 0.5822 0.5822 0.4596 0.3677 0.3677 0.3812 0.1228 0.3174 0.3174 0.2948 0.2948 0.2543 0.2459 0.2356 0.0623 0.2045 0.1897 0.1905 0.1710 0.1723 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.49262882 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402891.27621022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.35097495 PAW double counting = 61779.95887730 -60158.07492257 entropy T*S EENTRO = 0.00218150 eigenvalues EBANDS = -2257.69074219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.19106667 eV energy without entropy = -415.19324818 energy(sigma->0) = -415.19179384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12105 total energy-change (2. order) :-0.2996201E+00 (-0.1161364E-02) number of electron 674.0000009 magnetization 1.7752000 augmentation part 200.0812787 magnetization 1.7666112 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.619418 electrons x Angstroem Tr[quadrupol] -14407.954775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011224 eV added-field ion interaction -40.318287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18189E+00 rms(broyden)= 0.18189E+00 rms(prec ) = 0.20131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 21.7225 2.3682 2.3682 1.9857 1.9857 1.7483 1.7483 1.6971 1.0590 1.0590 0.9779 0.9779 0.7281 0.7281 0.5650 0.5650 0.5890 0.5890 0.5561 0.5561 0.3667 0.3667 0.4310 0.1228 0.3347 0.3210 0.3053 0.2800 0.2800 0.2572 0.2472 0.2356 0.0623 0.2045 0.1897 0.1905 0.1709 0.1715 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.32277005 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402877.95494065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92921469 PAW double counting = 61786.13168706 -60164.39913664 entropy T*S EENTRO = 0.00081809 eigenvalues EBANDS = -2273.56724510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.49068676 eV energy without entropy = -415.49150485 energy(sigma->0) = -415.49095946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11426 total energy-change (2. order) :-0.2059486E+00 (-0.7237073E-03) number of electron 674.0000009 magnetization 1.6507773 augmentation part 200.1164535 magnetization 1.4500661 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.591411 electrons x Angstroem Tr[quadrupol] -14407.442518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010232 eV added-field ion interaction -38.495244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16785E+00 rms(broyden)= 0.16783E+00 rms(prec ) = 0.18236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2742 22.0149 2.7395 2.7395 1.9768 1.9768 1.9374 1.5254 1.5254 1.0930 1.0930 1.0770 1.0770 0.7420 0.7420 0.5656 0.5656 0.6228 0.6228 0.5879 0.5879 0.5382 0.3658 0.3658 0.3715 0.1228 0.3220 0.3220 0.2954 0.2954 0.2702 0.2516 0.2356 0.2436 0.0623 0.2045 0.1897 0.1905 0.1710 0.1718 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.14680464 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402863.44475312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62063920 PAW double counting = 61783.72509595 -60162.05277843 entropy T*S EENTRO = 0.00257638 eigenvalues EBANDS = -2289.74036572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69663536 eV energy without entropy = -415.69921174 energy(sigma->0) = -415.69749415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11891 total energy-change (2. order) :-0.1584180E+00 (-0.8021785E-03) number of electron 674.0000009 magnetization 1.0629246 augmentation part 200.1308264 magnetization 0.8500564 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.570096 electrons x Angstroem Tr[quadrupol] -14406.948300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009508 eV added-field ion interaction -35.406911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13435E+00 rms(broyden)= 0.13435E+00 rms(prec ) = 0.13855E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 22.3565 3.0486 3.0486 2.0081 2.0081 2.1753 1.4368 1.4368 1.1404 1.1404 1.0776 1.0776 0.7462 0.7462 0.6762 0.6762 0.5653 0.5653 0.6344 0.5855 0.5855 0.3661 0.3661 0.3887 0.3834 0.1228 0.3172 0.3172 0.2975 0.2975 0.0623 0.2620 0.2356 0.2494 0.2461 0.2045 0.1897 0.1905 0.1710 0.1717 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.23586225 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402846.37382563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34228582 PAW double counting = 61787.89607769 -60166.35499097 entropy T*S EENTRO = 0.00226445 eigenvalues EBANDS = -2309.64887273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85505337 eV energy without entropy = -415.85731782 energy(sigma->0) = -415.85580819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12564 total energy-change (2. order) :-0.1291248E+00 (-0.1075184E-02) number of electron 674.0000009 magnetization 0.8963300 augmentation part 200.1471698 magnetization 0.7828115 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.541550 electrons x Angstroem Tr[quadrupol] -14406.280911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008580 eV added-field ion interaction -32.018237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10743E+00 rms(broyden)= 0.10743E+00 rms(prec ) = 0.10875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2827 22.3367 3.2369 3.2369 2.3052 2.0172 2.0172 1.3577 1.3577 1.1746 1.1746 1.0882 1.0882 0.7926 0.7926 0.7434 0.7434 0.5650 0.5650 0.6110 0.6110 0.5912 0.5270 0.3663 0.3663 0.3798 0.1228 0.3402 0.3171 0.3171 0.2941 0.2941 0.0623 0.2591 0.2356 0.2487 0.2448 0.2045 0.1897 0.1905 0.1710 0.1717 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.62546521 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402823.34702924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07945670 PAW double counting = 61793.20704142 -60171.80042533 entropy T*S EENTRO = 0.00125356 eigenvalues EBANDS = -2335.79608621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98417816 eV energy without entropy = -415.98543172 energy(sigma->0) = -415.98459601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11574 total energy-change (2. order) :-0.1131665E+00 (-0.6132716E-03) number of electron 674.0000009 magnetization 0.7368281 augmentation part 200.1509697 magnetization 0.6591905 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.512382 electrons x Angstroem Tr[quadrupol] -14405.707330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007680 eV added-field ion interaction -28.764965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93794E-01 rms(broyden)= 0.93793E-01 rms(prec ) = 0.95918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2966 22.4582 3.5513 3.5513 2.0355 2.0355 2.0834 2.0834 1.1613 1.1613 1.2397 1.2397 0.9755 0.9755 0.7379 0.7379 0.7962 0.5652 0.5652 0.6412 0.6412 0.5816 0.5816 0.3662 0.3662 0.4529 0.1228 0.3818 0.0623 0.3173 0.3173 0.2999 0.2999 0.2886 0.2567 0.2357 0.2479 0.2439 0.2045 0.1897 0.1905 0.1710 0.1717 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.87963643 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402805.55801118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88273109 PAW double counting = 61801.13107507 -60179.79063135 entropy T*S EENTRO = 0.00052613 eigenvalues EBANDS = -2356.68881660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09734467 eV energy without entropy = -416.09787080 energy(sigma->0) = -416.09752004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12160 total energy-change (2. order) :-0.1027036E+00 (-0.8993227E-03) number of electron 674.0000009 magnetization 0.6988023 augmentation part 200.1526236 magnetization 0.6439327 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.480032 electrons x Angstroem Tr[quadrupol] -14404.942060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006741 eV added-field ion interaction -25.516661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79935E-01 rms(broyden)= 0.79933E-01 rms(prec ) = 0.82947E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 22.6654 4.9251 3.4544 2.1836 2.1836 2.0443 2.0443 1.2943 1.2943 1.0967 1.0967 1.1244 1.1244 0.7442 0.7442 0.7371 0.7371 0.5652 0.5652 0.5999 0.5999 0.6147 0.5404 0.3662 0.3662 0.1228 0.3746 0.0623 0.3524 0.3257 0.3257 0.2987 0.2987 0.2760 0.2542 0.2356 0.2462 0.2439 0.2045 0.1897 0.1905 0.1710 0.1717 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.12887960 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402785.04989785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69025459 PAW double counting = 61813.58942225 -60192.32497452 entropy T*S EENTRO = -0.00055136 eigenvalues EBANDS = -2380.27932674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20004830 eV energy without entropy = -416.19949694 energy(sigma->0) = -416.19986451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12153 total energy-change (2. order) :-0.5964715E-01 (-0.8130208E-03) number of electron 674.0000009 magnetization 0.3850195 augmentation part 200.1540866 magnetization 0.3154830 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.448272 electrons x Angstroem Tr[quadrupol] -14404.194547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005879 eV added-field ion interaction -21.153444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71059E-01 rms(broyden)= 0.71057E-01 rms(prec ) = 0.76903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3263 23.2611 4.1645 2.6677 1.8735 1.8735 2.0113 2.0113 1.1392 1.1392 1.0477 1.0477 0.9056 0.9056 0.6529 0.6529 0.4052 0.4052 0.5990 0.5990 0.5038 0.5038 0.4630 0.0686 0.4046 0.1248 0.3455 0.3155 0.3079 0.3079 0.1660 0.1705 0.1705 0.2044 0.1893 0.1916 0.2661 0.2358 0.2580 0.2440 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.49295921 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402766.59677554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57323273 PAW double counting = 61820.01585279 -60198.74816099 entropy T*S EENTRO = -0.00126411 eigenvalues EBANDS = -2403.04168528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25969544 eV energy without entropy = -416.25843133 energy(sigma->0) = -416.25927407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12222 total energy-change (2. order) :-0.8681500E-02 (-0.7114510E-03) number of electron 674.0000009 magnetization 0.6949893 augmentation part 200.1519540 magnetization 0.6733903 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.471180 electrons x Angstroem Tr[quadrupol] -14404.290611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006495 eV added-field ion interaction -22.234453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49350E-01 rms(broyden)= 0.49348E-01 rms(prec ) = 0.53704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 23.1114 5.0731 2.6993 1.8653 1.8653 1.9335 1.5409 1.5409 1.1487 1.1487 1.0165 1.0165 0.8247 0.7009 0.7009 0.6943 0.6943 0.4021 0.4021 0.5371 0.4935 0.4935 0.0667 0.3907 0.3907 0.1255 0.3310 0.3083 0.3083 0.3079 0.1663 0.1706 0.1706 0.1893 0.1921 0.2044 0.2357 0.2603 0.2603 0.2437 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.41133330 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402772.39914787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63728585 PAW double counting = 61801.91310890 -60180.42453865 entropy T*S EENTRO = -0.00100135 eigenvalues EBANDS = -2396.45156286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26837694 eV energy without entropy = -416.26737559 energy(sigma->0) = -416.26804316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11631 total energy-change (2. order) :-0.5676296E-01 (-0.4936862E-03) number of electron 674.0000009 magnetization 0.4466123 augmentation part 200.1501693 magnetization 0.3350404 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.443206 electrons x Angstroem Tr[quadrupol] -14403.701544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005747 eV added-field ion interaction -19.592055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46890E-01 rms(broyden)= 0.46889E-01 rms(prec ) = 0.49856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3534 23.1892 5.9600 2.9150 1.8969 1.8969 1.8017 1.8017 1.7153 1.1419 1.1419 1.1013 1.1013 0.8985 0.8985 0.6792 0.6792 0.4044 0.4044 0.6008 0.6008 0.5061 0.5061 0.0681 0.4484 0.4148 0.1231 0.3680 0.3193 0.3079 0.3079 0.3033 0.1660 0.1705 0.1705 0.1893 0.1913 0.2045 0.2607 0.2607 0.2356 0.2437 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.05447947 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402760.76831967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58518269 PAW double counting = 61807.91556436 -60186.40745167 entropy T*S EENTRO = -0.00078631 eigenvalues EBANDS = -2410.74995452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32513990 eV energy without entropy = -416.32435360 energy(sigma->0) = -416.32487780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11583 total energy-change (2. order) :-0.6958785E-01 (-0.3376846E-03) number of electron 674.0000009 magnetization 0.0646528 augmentation part 200.1492818 magnetization -0.0250215 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.438816 electrons x Angstroem Tr[quadrupol] -14402.565517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005633 eV added-field ion interaction -36.418352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36708E-01 rms(broyden)= 0.36707E-01 rms(prec ) = 0.41190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 23.4646 6.7684 2.8949 1.8940 1.8940 2.1231 2.1231 1.2860 1.2860 1.1496 1.1496 1.0331 0.9541 0.9541 0.6796 0.6796 0.6441 0.6441 0.4131 0.4131 0.4926 0.4926 0.0661 0.4466 0.4466 0.4293 0.1318 0.3665 0.3094 0.3094 0.3080 0.3051 0.1661 0.1701 0.1705 0.2045 0.1894 0.1899 0.2564 0.2564 0.2364 0.2470 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.22829630 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402755.88483800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52953265 PAW double counting = 61807.95925068 -60186.44653277 entropy T*S EENTRO = -0.00102023 eigenvalues EBANDS = -2398.82556213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39472775 eV energy without entropy = -416.39370752 energy(sigma->0) = -416.39438768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11212 total energy-change (2. order) :-0.3494998E-01 (-0.2055140E-03) number of electron 674.0000009 magnetization -0.0324930 augmentation part 200.1535798 magnetization -0.0541676 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.439409 electrons x Angstroem Tr[quadrupol] -14402.093399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005649 eV added-field ion interaction -43.022688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29623E-01 rms(broyden)= 0.29622E-01 rms(prec ) = 0.33170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3916 23.4940 8.0284 2.8159 1.8897 1.8897 2.2628 2.2628 1.4149 1.4149 1.1708 1.1708 0.9518 0.9518 0.8594 0.8594 0.6937 0.6937 0.4141 0.4141 0.6178 0.6178 0.4751 0.4751 0.5203 0.0647 0.3872 0.3872 0.1377 0.3422 0.3152 0.3084 0.3084 0.2921 0.1662 0.1697 0.1705 0.1891 0.1898 0.2046 0.2564 0.2564 0.2365 0.2469 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.62394461 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402752.26788106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49358268 PAW double counting = 61807.03704169 -60185.54605424 entropy T*S EENTRO = -0.00117521 eigenvalues EBANDS = -2395.81528195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42967773 eV energy without entropy = -416.42850252 energy(sigma->0) = -416.42928600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11497 total energy-change (2. order) :-0.5013119E-01 (-0.1842758E-03) number of electron 674.0000009 magnetization 0.2295913 augmentation part 200.1579429 magnetization 0.2318108 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.438225 electrons x Angstroem Tr[quadrupol] -14401.796071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005618 eV added-field ion interaction -45.521768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26339E-01 rms(broyden)= 0.26339E-01 rms(prec ) = 0.28910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2051 14.1647 9.5605 2.3306 1.6518 1.6518 2.0108 1.5858 1.0875 1.0875 1.1424 1.0961 0.9741 0.9741 0.6366 0.6366 0.5688 0.5688 0.5693 0.3274 0.3274 0.0544 0.4384 0.4384 0.4138 0.3649 0.1452 0.3263 0.3170 0.3170 0.1687 0.1687 0.1703 0.1898 0.2019 0.2870 0.2311 0.2626 0.2626 0.2479 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.12489562 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402748.44180706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44074852 PAW double counting = 61808.31641673 -60186.85041628 entropy T*S EENTRO = -0.00088454 eigenvalues EBANDS = -2397.11490765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47980892 eV energy without entropy = -416.47892439 energy(sigma->0) = -416.47951408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11835 total energy-change (2. order) :-0.6036367E-01 (-0.1818865E-03) number of electron 674.0000009 magnetization 0.2031094 augmentation part 200.1547018 magnetization 0.1462463 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.432580 electrons x Angstroem Tr[quadrupol] -14401.970242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005474 eV added-field ion interaction -38.482089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24050E-01 rms(broyden)= 0.24050E-01 rms(prec ) = 0.26906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2243 14.1369 10.5918 2.7653 2.0095 1.6612 1.6612 1.5546 1.0735 1.0735 1.1346 1.1235 0.9958 0.9958 0.6953 0.6953 0.6208 0.5400 0.5400 0.3275 0.3275 0.0538 0.4582 0.4582 0.4351 0.3780 0.1495 0.3528 0.1687 0.1687 0.1702 0.1897 0.2016 0.3248 0.3248 0.3079 0.2834 0.2316 0.2621 0.2621 0.2479 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.16471840 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402746.70938640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39036596 PAW double counting = 61809.54291703 -60188.06297585 entropy T*S EENTRO = -0.00083082 eigenvalues EBANDS = -2405.91112665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54017260 eV energy without entropy = -416.53934178 energy(sigma->0) = -416.53989566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10756 total energy-change (2. order) :-0.3484390E-01 (-0.5178683E-04) number of electron 674.0000009 magnetization 0.0439260 augmentation part 200.1536873 magnetization -0.0104858 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.433997 electrons x Angstroem Tr[quadrupol] -14402.065365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005510 eV added-field ion interaction -36.018377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21970E-01 rms(broyden)= 0.21970E-01 rms(prec ) = 0.24945E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2515 15.3291 10.7316 2.9816 1.6480 1.6480 2.0226 1.5859 1.0496 1.0496 1.0278 1.0278 1.1510 1.0638 1.0638 0.6525 0.6294 0.5711 0.5711 0.3255 0.3255 0.0560 0.4776 0.4776 0.4397 0.4397 0.1401 0.3744 0.1687 0.1687 0.1702 0.1903 0.2018 0.3372 0.3192 0.3192 0.3033 0.2312 0.2762 0.2625 0.2625 0.2480 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.62839446 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402746.56067269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36134104 PAW double counting = 61809.16077909 -60187.68263737 entropy T*S EENTRO = -0.00089253 eigenvalues EBANDS = -2408.52747424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57501649 eV energy without entropy = -416.57412397 energy(sigma->0) = -416.57471898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10664 total energy-change (2. order) :-0.1762854E-01 (-0.2829676E-04) number of electron 674.0000009 magnetization 0.0089318 augmentation part 200.1557762 magnetization -0.0109226 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.437985 electrons x Angstroem Tr[quadrupol] -14402.133854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005612 eV added-field ion interaction -35.042535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19134E-01 rms(broyden)= 0.19134E-01 rms(prec ) = 0.22405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2545 15.3681 11.0834 3.1224 2.0247 1.6446 1.6446 1.5587 1.5587 1.0555 1.0555 1.1486 1.0032 1.0032 0.9555 0.6629 0.6629 0.6301 0.3226 0.3226 0.5262 0.5262 0.4919 0.4919 0.0555 0.4331 0.1398 0.3819 0.3819 0.1685 0.1685 0.1703 0.1903 0.2017 0.3348 0.3158 0.3158 0.3022 0.2304 0.2746 0.2617 0.2617 0.2479 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.60413412 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402746.58096074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34455831 PAW double counting = 61807.59810084 -60186.12736504 entropy T*S EENTRO = -0.00094841 eigenvalues EBANDS = -2409.47630986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59264504 eV energy without entropy = -416.59169663 energy(sigma->0) = -416.59232890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9820 total energy-change (2. order) :-0.1056068E-01 (-0.1558502E-04) number of electron 674.0000009 magnetization 0.0483206 augmentation part 200.1565919 magnetization 0.0383298 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.440020 electrons x Angstroem Tr[quadrupol] -14402.054451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005664 eV added-field ion interaction -36.518279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18697E-01 rms(broyden)= 0.18697E-01 rms(prec ) = 0.22459E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2586 15.1845 11.5561 3.3696 1.6385 1.6385 2.0086 1.7239 1.7239 1.0555 1.0555 1.1474 1.0032 1.0032 0.8888 0.8888 0.6508 0.6356 0.5586 0.5586 0.3252 0.3252 0.5113 0.5113 0.0540 0.4344 0.4344 0.1338 0.3730 0.1682 0.1682 0.1703 0.1902 0.2019 0.3307 0.3307 0.3251 0.3086 0.2294 0.2800 0.2440 0.2485 0.2702 0.2601 0.2601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.12833782 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402746.35349718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33558503 PAW double counting = 61806.99962976 -60185.53063731 entropy T*S EENTRO = -0.00094832 eigenvalues EBANDS = -2408.22782126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60320572 eV energy without entropy = -416.60225740 energy(sigma->0) = -416.60288961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10148 total energy-change (2. order) :-0.8652593E-02 (-0.1795432E-04) number of electron 674.0000009 magnetization 0.0635263 augmentation part 200.1570451 magnetization 0.0479133 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.439774 electrons x Angstroem Tr[quadrupol] -14401.966185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005658 eV added-field ion interaction -37.809914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17938E-01 rms(broyden)= 0.17938E-01 rms(prec ) = 0.21313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1856 11.8212 9.5777 3.4241 2.1684 1.5843 1.5843 1.5842 1.5842 0.9284 0.9284 1.0762 1.0762 1.0650 0.6826 0.6360 0.6360 0.5378 0.5378 0.0568 0.4997 0.2955 0.2955 0.4238 0.4238 0.4075 0.1332 0.1689 0.1689 0.1706 0.1908 0.3199 0.3102 0.3102 0.2887 0.2752 0.2603 0.2603 0.2432 0.2432 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.83670939 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402746.00019997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33010743 PAW double counting = 61806.70384947 -60185.23207847 entropy T*S EENTRO = -0.00091426 eigenvalues EBANDS = -2407.29547765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61185831 eV energy without entropy = -416.61094405 energy(sigma->0) = -416.61155356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9003 total energy-change (2. order) :-0.2642440E-02 (-0.7321157E-05) number of electron 674.0000009 magnetization 0.0328149 augmentation part 200.1577088 magnetization 0.0141210 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.438030 electrons x Angstroem Tr[quadrupol] -14402.099022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005613 eV added-field ion interaction -35.046176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17028E-01 rms(broyden)= 0.17028E-01 rms(prec ) = 0.19705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1842 11.8851 9.9584 3.5852 2.1577 1.5787 1.5787 1.6190 1.6190 1.1371 1.1371 0.9281 0.9281 1.0365 0.7131 0.7131 0.5868 0.5169 0.5169 0.0638 0.5089 0.4773 0.1066 0.3109 0.3109 0.4236 0.4074 0.1683 0.1689 0.1705 0.1913 0.3259 0.3259 0.3114 0.3114 0.2279 0.2802 0.2690 0.2429 0.2486 0.2486 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.60049213 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402745.88289783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33069291 PAW double counting = 61806.23573265 -60184.76136336 entropy T*S EENTRO = -0.00093226 eigenvalues EBANDS = -2410.18237073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61450075 eV energy without entropy = -416.61356849 energy(sigma->0) = -416.61419000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7572 total energy-change (2. order) :-0.3887146E-03 (-0.2897518E-05) number of electron 674.0000009 magnetization 0.0219017 augmentation part 200.1585546 magnetization 0.0092866 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.437800 electrons x Angstroem Tr[quadrupol] -14402.157639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005607 eV added-field ion interaction -33.721529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16093E-01 rms(broyden)= 0.16093E-01 rms(prec ) = 0.18715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1950 12.1654 10.6071 3.6965 2.1525 1.5851 1.5851 1.6977 1.6977 1.1693 1.1693 0.9084 0.9084 1.0181 0.7745 0.6969 0.6494 0.5224 0.5224 0.5116 0.5116 0.0652 0.1045 0.3139 0.3139 0.4164 0.4100 0.1681 0.1681 0.1707 0.1937 0.1937 0.3337 0.3337 0.3310 0.3159 0.2830 0.2754 0.2465 0.2465 0.2583 0.2525 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.92514569 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402745.57782451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33059567 PAW double counting = 61805.90882418 -60184.43432796 entropy T*S EENTRO = -0.00090452 eigenvalues EBANDS = -2411.81254375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61488947 eV energy without entropy = -416.61398494 energy(sigma->0) = -416.61458796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.3220637E-03 (-0.2048623E-05) number of electron 674.0000009 magnetization 0.0316392 augmentation part 200.1593601 magnetization 0.0214322 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.437484 electrons x Angstroem Tr[quadrupol] -14401.749625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005599 eV added-field ion interaction -41.528895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15294E-01 rms(broyden)= 0.15294E-01 rms(prec ) = 0.17894E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2030 11.6989 11.6989 3.6814 2.1549 1.5892 1.5892 1.5563 1.5563 1.3835 1.3835 0.9269 0.9269 0.9570 0.9570 0.6873 0.6873 0.5629 0.5629 0.5529 0.5529 0.0612 0.1032 0.2738 0.2738 0.4742 0.4742 0.4122 0.1669 0.1704 0.1719 0.1801 0.1923 0.3257 0.3257 0.3172 0.3060 0.3060 0.2754 0.2594 0.2424 0.2478 0.2478 0.2541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.11778731 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402745.20078302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33098321 PAW double counting = 61805.71835061 -60184.24306678 entropy T*S EENTRO = -0.00090504 eigenvalues EBANDS = -2404.38372356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61521153 eV energy without entropy = -416.61430649 energy(sigma->0) = -416.61490985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6962 total energy-change (2. order) :-0.2688410E-03 (-0.1629818E-05) number of electron 674.0000009 magnetization 0.0356367 augmentation part 200.1601618 magnetization 0.0228593 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.435780 electrons x Angstroem Tr[quadrupol] -14401.598378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005556 eV added-field ion interaction -43.967495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14727E-01 rms(broyden)= 0.14727E-01 rms(prec ) = 0.17197E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2103 11.7502 11.7502 3.7970 2.1637 1.8733 1.8733 1.5943 1.5943 1.5194 1.3283 0.9510 0.9510 0.9457 0.9457 0.8134 0.8134 0.5330 0.5330 0.5617 0.5617 0.0621 0.2814 0.2814 0.4761 0.4761 0.1036 0.4129 0.3594 0.1669 0.1782 0.1704 0.1725 0.1924 0.3145 0.3145 0.3169 0.3247 0.2831 0.2714 0.2355 0.2591 0.2438 0.2497 0.2531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.67923067 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402744.53060414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33044295 PAW double counting = 61805.82356408 -60184.34785626 entropy T*S EENTRO = -0.00089812 eigenvalues EBANDS = -2402.61550528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61548037 eV energy without entropy = -416.61458225 energy(sigma->0) = -416.61518100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7520 total energy-change (2. order) :-0.4617551E-03 (-0.3287393E-05) number of electron 674.0000009 magnetization 0.0270994 augmentation part 200.1613069 magnetization 0.0136087 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.432274 electrons x Angstroem Tr[quadrupol] -14402.301517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005467 eV added-field ion interaction -29.426709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13924E-01 rms(broyden)= 0.13924E-01 rms(prec ) = 0.15993E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1025 10.7813 4.9990 4.9990 2.0941 1.8798 1.7542 1.7542 1.3610 1.3610 0.9612 0.9612 0.8951 0.8951 0.8289 0.8289 0.6755 0.5446 0.5446 0.5248 0.5248 0.0823 0.0823 0.4237 0.3406 0.3406 0.1665 0.1699 0.1844 0.1893 0.2380 0.2380 0.3302 0.3128 0.3128 0.2298 0.2615 0.2615 0.2690 0.2443 0.2556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.22010571 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402743.72966170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33070766 PAW double counting = 61806.13468384 -60184.65991377 entropy T*S EENTRO = -0.00086971 eigenvalues EBANDS = -2417.95713989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61594213 eV energy without entropy = -416.61507241 energy(sigma->0) = -416.61565222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7241 total energy-change (2. order) :-0.3651464E-03 (-0.2956435E-05) number of electron 674.0000009 magnetization 0.0195311 augmentation part 200.1618818 magnetization 0.0080715 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.431190 electrons x Angstroem Tr[quadrupol] -14402.617131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005439 eV added-field ion interaction -22.920378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12952E-01 rms(broyden)= 0.12952E-01 rms(prec ) = 0.14970E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1284 11.3384 5.2868 5.2868 2.2519 1.9745 1.7691 1.7691 1.4295 1.4295 0.9336 0.9336 0.9390 0.9390 0.8350 0.8350 0.6630 0.5434 0.5434 0.6261 0.5007 0.4809 0.4809 0.0699 0.0767 0.3573 0.3477 0.2478 0.2478 0.3310 0.1658 0.1710 0.1884 0.1884 0.3004 0.3004 0.2141 0.2690 0.2589 0.2490 0.2490 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.72646473 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402743.24093733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33222276 PAW double counting = 61806.21707647 -60184.74267179 entropy T*S EENTRO = -0.00087907 eigenvalues EBANDS = -2424.95372879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61630727 eV energy without entropy = -416.61542820 energy(sigma->0) = -416.61601425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7383 total energy-change (2. order) :-0.1980465E-03 (-0.2920284E-05) number of electron 674.0000009 magnetization 0.0356961 augmentation part 200.1629652 magnetization 0.0256715 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.429106 electrons x Angstroem Tr[quadrupol] -14402.651210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005387 eV added-field ion interaction -21.529340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12029E-01 rms(broyden)= 0.12028E-01 rms(prec ) = 0.13955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1462 11.4468 5.6724 5.6724 2.3547 2.2572 1.6772 1.6772 1.2491 1.2491 1.1416 1.1416 0.9711 0.9711 0.9102 0.9102 0.8318 0.6353 0.5387 0.5387 0.5388 0.5388 0.0495 0.4601 0.0825 0.2932 0.2932 0.3365 0.3365 0.3358 0.1655 0.1711 0.1757 0.1920 0.3122 0.2090 0.2858 0.2426 0.2426 0.2731 0.2672 0.2473 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.11755461 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402742.31453701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33219558 PAW double counting = 61806.27344728 -60184.79905785 entropy T*S EENTRO = -0.00086425 eigenvalues EBANDS = -2427.27138942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61650532 eV energy without entropy = -416.61564107 energy(sigma->0) = -416.61621723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7525 total energy-change (2. order) :-0.1853879E-03 (-0.3448620E-05) number of electron 674.0000009 magnetization 0.0310351 augmentation part 200.1637079 magnetization 0.0181540 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.426064 electrons x Angstroem Tr[quadrupol] -14402.616166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005311 eV added-field ion interaction -21.376688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11215E-01 rms(broyden)= 0.11214E-01 rms(prec ) = 0.12908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1777 11.5247 6.1755 6.1755 2.5222 2.5222 1.8856 1.3123 1.3123 1.4348 1.4348 1.0844 1.0844 0.9309 0.9309 0.8459 0.8459 0.6476 0.6476 0.5444 0.5444 0.5299 0.5299 0.0517 0.0758 0.4194 0.3165 0.3165 0.1656 0.1710 0.1761 0.1912 0.2089 0.3363 0.3108 0.3108 0.3103 0.2467 0.2467 0.2439 0.2466 0.2834 0.2790 0.2673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.27028269 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402741.34455191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33286192 PAW double counting = 61806.45109093 -60184.97598705 entropy T*S EENTRO = -0.00085084 eigenvalues EBANDS = -2428.39568217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61669071 eV energy without entropy = -416.61583987 energy(sigma->0) = -416.61640709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6829 total energy-change (2. order) : 0.3766162E-04 (-0.2184439E-05) number of electron 674.0000009 magnetization 0.0232896 augmentation part 200.1646102 magnetization 0.0119756 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.423332 electrons x Angstroem Tr[quadrupol] -14402.584875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005243 eV added-field ion interaction -21.239632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10365E-01 rms(broyden)= 0.10365E-01 rms(prec ) = 0.11888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2054 11.6488 6.6972 6.6972 3.0425 2.3846 1.9844 1.3291 1.3291 1.5305 1.5305 1.0863 1.0863 0.9507 0.9507 0.8606 0.8606 0.6979 0.6979 0.5486 0.5486 0.5498 0.5498 0.0636 0.0636 0.4311 0.3726 0.3080 0.3080 0.3241 0.3147 0.3147 0.1656 0.1710 0.1758 0.1912 0.1980 0.2917 0.2443 0.2443 0.2775 0.2698 0.2549 0.2438 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.40740645 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402740.42443603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33334688 PAW double counting = 61806.50211855 -60185.02718368 entropy T*S EENTRO = -0.00083735 eigenvalues EBANDS = -2429.45321361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61665304 eV energy without entropy = -416.61581570 energy(sigma->0) = -416.61637393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7207 total energy-change (2. order) : 0.7061061E-04 (-0.2883297E-05) number of electron 674.0000009 magnetization 0.0094094 augmentation part 200.1656144 magnetization 0.0002874 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.419733 electrons x Angstroem Tr[quadrupol] -14402.479038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005154 eV added-field ion interaction -22.311355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92367E-02 rms(broyden)= 0.92366E-02 rms(prec ) = 0.10613E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2127 11.3402 8.3458 5.2950 2.6023 2.1402 2.1402 1.3905 1.3905 1.1680 0.9077 0.9077 0.8546 0.8546 0.7719 0.5961 0.5961 0.6552 0.6552 0.5341 0.0713 0.0713 0.4336 0.3846 0.3846 0.2830 0.2830 0.3241 0.3241 0.3205 0.1654 0.1715 0.1768 0.1902 0.2053 0.2909 0.2741 0.2448 0.2448 0.2609 0.2562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.33577214 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402739.21773530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33365224 PAW double counting = 61806.57940085 -60185.10462117 entropy T*S EENTRO = -0.00082493 eigenvalues EBANDS = -2429.58837199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61658243 eV energy without entropy = -416.61575750 energy(sigma->0) = -416.61630746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6571 total energy-change (2. order) : 0.1316928E-03 (-0.1222096E-05) number of electron 674.0000009 magnetization 0.0082142 augmentation part 200.1663837 magnetization 0.0026230 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.417962 electrons x Angstroem Tr[quadrupol] -14402.398046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005111 eV added-field ion interaction -23.464250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86577E-02 rms(broyden)= 0.86575E-02 rms(prec ) = 0.99218E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2146 11.3761 8.4494 5.3178 3.0749 2.1778 2.1079 1.4756 1.4756 1.1480 0.8783 0.8783 0.8548 0.8548 0.7160 0.7160 0.7772 0.6948 0.6116 0.5341 0.0803 0.0803 0.2661 0.2661 0.4506 0.3849 0.3849 0.1654 0.1720 0.1758 0.1870 0.2039 0.3422 0.3300 0.3196 0.2962 0.2962 0.2735 0.2612 0.2454 0.2442 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.18292103 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402738.63346127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33412446 PAW double counting = 61806.64061230 -60185.16707918 entropy T*S EENTRO = -0.00081528 eigenvalues EBANDS = -2429.01889854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61645074 eV energy without entropy = -416.61563546 energy(sigma->0) = -416.61617898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6228 total energy-change (2. order) : 0.1040128E-03 (-0.1623776E-05) number of electron 674.0000009 magnetization 0.0058294 augmentation part 200.1670331 magnetization 0.0008659 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.414911 electrons x Angstroem Tr[quadrupol] -14402.299381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005036 eV added-field ion interaction -24.530931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78352E-02 rms(broyden)= 0.78351E-02 rms(prec ) = 0.90080E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2059 11.2053 8.4475 5.3433 3.0749 2.1378 2.1378 1.5702 1.5702 1.0603 1.0603 0.9340 0.9340 1.0116 0.7504 0.7504 0.7547 0.7040 0.6147 0.5643 0.2968 0.2968 0.4480 0.0980 0.0980 0.3988 0.3988 0.3567 0.1653 0.1726 0.1753 0.1963 0.1963 0.2047 0.3235 0.3235 0.2992 0.2992 0.2726 0.2611 0.2518 0.2461 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.11631416 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402737.66484455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33441061 PAW double counting = 61806.75225546 -60185.27867123 entropy T*S EENTRO = -0.00080527 eigenvalues EBANDS = -2428.92115164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61634673 eV energy without entropy = -416.61554146 energy(sigma->0) = -416.61607831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6274 total energy-change (2. order) : 0.9926553E-04 (-0.1247221E-05) number of electron 674.0000009 magnetization 0.0031143 augmentation part 200.1675900 magnetization -0.0009441 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.412290 electrons x Angstroem Tr[quadrupol] -14402.145895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004973 eV added-field ion interaction -26.836193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71297E-02 rms(broyden)= 0.71296E-02 rms(prec ) = 0.82473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2110 11.1320 8.7063 5.2821 3.0771 2.2999 2.1227 1.6013 1.6013 1.4019 1.0366 1.0366 0.9199 0.9199 0.9179 0.7539 0.7114 0.6783 0.6432 0.6432 0.5810 0.3387 0.3387 0.0856 0.0856 0.4496 0.3938 0.3619 0.3439 0.1654 0.1717 0.1752 0.1824 0.3234 0.2045 0.3088 0.2958 0.2678 0.2678 0.2293 0.2716 0.2504 0.2504 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.81111527 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402736.90280972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33482913 PAW double counting = 61806.78387635 -60185.31032733 entropy T*S EENTRO = -0.00080341 eigenvalues EBANDS = -2427.37827350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61624746 eV energy without entropy = -416.61544405 energy(sigma->0) = -416.61597966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7231 total energy-change (2. order) : 0.1910787E-03 (-0.3547879E-05) number of electron 674.0000009 magnetization 0.0040251 augmentation part 200.1687269 magnetization 0.0014214 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.407277 electrons x Angstroem Tr[quadrupol] -14401.970209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004853 eV added-field ion interaction -28.940176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59337E-02 rms(broyden)= 0.59335E-02 rms(prec ) = 0.68981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2348 11.4345 9.1897 5.4761 2.9569 2.4748 2.1225 1.8253 1.8253 1.4708 1.0845 1.0845 0.9277 0.9277 0.9699 0.7553 0.7553 0.6897 0.6429 0.6429 0.6288 0.0692 0.0692 0.4573 0.4573 0.3355 0.3355 0.3778 0.3778 0.1654 0.1723 0.1746 0.1839 0.1987 0.1987 0.3333 0.3333 0.3227 0.3041 0.3041 0.2726 0.2612 0.2504 0.2448 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.70725315 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402735.42044545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33580063 PAW double counting = 61807.00463603 -60185.53184596 entropy T*S EENTRO = -0.00079000 eigenvalues EBANDS = -2426.75681052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61605638 eV energy without entropy = -416.61526639 energy(sigma->0) = -416.61579305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6482 total energy-change (2. order) : 0.1456376E-03 (-0.1911743E-05) number of electron 674.0000009 magnetization -0.0007797 augmentation part 200.1695100 magnetization -0.0030720 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.403799 electrons x Angstroem Tr[quadrupol] -14401.876621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004770 eV added-field ion interaction -29.897869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51732E-02 rms(broyden)= 0.51730E-02 rms(prec ) = 0.59955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0757 9.5079 6.3869 2.8929 2.2594 1.9426 1.9426 1.7491 1.7491 1.4297 1.2379 0.9712 0.8947 0.7806 0.7806 0.6917 0.6313 0.5638 0.5499 0.5499 0.0847 0.4479 0.2199 0.2199 0.1654 0.1704 0.1704 0.1797 0.3831 0.3624 0.2178 0.3395 0.3255 0.3043 0.3043 0.3138 0.2473 0.2473 0.2742 0.2706 0.2689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.74964245 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402734.44351493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33664451 PAW double counting = 61807.17090465 -60185.69855249 entropy T*S EENTRO = -0.00078044 eigenvalues EBANDS = -2426.77640023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61591075 eV energy without entropy = -416.61513031 energy(sigma->0) = -416.61565060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10251 total energy-change (2. order) : 0.6471471E-03 (-0.2515291E-04) number of electron 674.0000009 magnetization -0.0005458 augmentation part 200.1728742 magnetization -0.0003869 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.390972 electrons x Angstroem Tr[quadrupol] -14402.506510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004472 eV added-field ion interaction -13.783497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20495E-02 rms(broyden)= 0.20461E-02 rms(prec ) = 0.25194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0779 9.6118 6.3101 2.9018 2.4855 1.9853 1.9757 1.8240 1.8240 1.5275 1.2530 0.9550 0.9550 0.7650 0.7650 0.7072 0.6638 0.6479 0.0486 0.5457 0.5457 0.4768 0.3189 0.3189 0.1653 0.1740 0.1740 0.1810 0.3891 0.2150 0.3499 0.3470 0.3238 0.3238 0.3147 0.2414 0.2414 0.2878 0.2487 0.2606 0.2723 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.86431277 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402730.24065451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33960443 PAW double counting = 61807.82303494 -60186.35209562 entropy T*S EENTRO = -0.00073593 eigenvalues EBANDS = -2447.09487542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61526360 eV energy without entropy = -416.61452767 energy(sigma->0) = -416.61501829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7355 total energy-change (2. order) :-0.5606216E-04 (-0.3332758E-05) number of electron 674.0000009 magnetization -0.0014901 augmentation part 200.1737701 magnetization -0.0008862 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.385290 electrons x Angstroem Tr[quadrupol] -14402.740205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004343 eV added-field ion interaction -7.835404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10941E-02 rms(broyden)= 0.10921E-02 rms(prec ) = 0.13118E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0778 9.6081 6.1042 3.0010 2.8577 2.0871 1.9522 1.8337 1.8337 1.4600 1.2627 1.0446 0.9523 0.9523 0.7798 0.7011 0.6805 0.6472 0.0486 0.5761 0.5450 0.5098 0.4190 0.3260 0.3260 0.1653 0.1739 0.1739 0.1792 0.3598 0.3500 0.3500 0.3472 0.2185 0.3134 0.3134 0.2398 0.2398 0.2865 0.2486 0.2605 0.2700 0.2700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.81253498 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402728.86734723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34034422 PAW double counting = 61808.03229042 -60186.56141554 entropy T*S EENTRO = -0.00072673 eigenvalues EBANDS = -2454.41714553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61531966 eV energy without entropy = -416.61459293 energy(sigma->0) = -416.61507742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6239 total energy-change (2. order) :-0.1035838E-03 (-0.1039165E-05) number of electron 674.0000009 magnetization -0.0022449 augmentation part 200.1741775 magnetization -0.0014095 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.382025 electrons x Angstroem Tr[quadrupol] -14402.765967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004270 eV added-field ion interaction -6.629187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11914E-02 rms(broyden)= 0.11907E-02 rms(prec ) = 0.16423E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0808 9.6365 6.0915 3.3377 2.8595 2.0413 2.0413 1.7604 1.7604 1.5271 1.5271 1.2156 0.9609 0.9609 0.7693 0.6895 0.6895 0.6374 0.6374 0.0425 0.5267 0.5267 0.4536 0.4120 0.3198 0.3198 0.1653 0.1730 0.1730 0.1795 0.3568 0.3568 0.2186 0.3470 0.2390 0.2390 0.2484 0.2599 0.2692 0.2718 0.2885 0.3216 0.3155 0.3057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.01882467 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402728.19084561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34045718 PAW double counting = 61808.11185631 -60186.64083206 entropy T*S EENTRO = -0.00072164 eigenvalues EBANDS = -2456.30030784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61542325 eV energy without entropy = -416.61470160 energy(sigma->0) = -416.61518270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4819 total energy-change (2. order) :-0.6994229E-04 (-0.1803150E-06) number of electron 674.0000009 magnetization -0.0020386 augmentation part 200.1741801 magnetization -0.0012143 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.381472 electrons x Angstroem Tr[quadrupol] -14402.761649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004257 eV added-field ion interaction -6.619601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10756E-02 rms(broyden)= 0.10751E-02 rms(prec ) = 0.14712E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0847 9.6593 5.9623 3.4476 2.9395 2.1121 2.1121 1.7823 1.7823 1.6969 1.6969 1.2012 0.9609 0.9609 0.7601 0.7384 0.7384 0.6917 0.6519 0.6165 0.5261 0.5261 0.0403 0.4373 0.3072 0.3072 0.3706 0.3706 0.1654 0.1730 0.1730 0.1788 0.3526 0.2241 0.2241 0.3295 0.3156 0.3156 0.3129 0.2410 0.2840 0.2472 0.2730 0.2639 0.2581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.02842343 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402728.13418624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34026317 PAW double counting = 61808.11171532 -60186.64058747 entropy T*S EENTRO = -0.00072184 eigenvalues EBANDS = -2456.36654529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61549319 eV energy without entropy = -416.61477134 energy(sigma->0) = -416.61525257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4721 total energy-change (2. order) :-0.5863575E-04 (-0.1938326E-06) number of electron 674.0000009 magnetization -0.0014120 augmentation part 200.1743371 magnetization -0.0006967 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.379908 electrons x Angstroem Tr[quadrupol] -14402.687694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004222 eV added-field ion interaction -7.725958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75763E-03 rms(broyden)= 0.75690E-03 rms(prec ) = 0.10358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0256 8.3859 4.1368 3.2404 2.1910 2.1910 2.0091 1.7377 1.7377 1.2947 1.2947 0.9765 0.9765 0.9164 0.8024 0.7448 0.7009 0.0265 0.6498 0.6119 0.5407 0.4460 0.3320 0.3320 0.4207 0.1659 0.1716 0.1830 0.3870 0.3771 0.2118 0.3445 0.3191 0.3191 0.2994 0.2472 0.2472 0.2556 0.2556 0.2725 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.92210103 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402727.82066571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34035889 PAW double counting = 61808.16967199 -60186.69857577 entropy T*S EENTRO = -0.00071977 eigenvalues EBANDS = -2455.57386823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61555182 eV energy without entropy = -416.61483206 energy(sigma->0) = -416.61531190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5602 total energy-change (2. order) :-0.5782895E-05 (-0.4283006E-06) number of electron 674.0000009 magnetization -0.0014120 augmentation part 200.1743371 magnetization -0.0006967 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.377896 electrons x Angstroem Tr[quadrupol] -14402.608057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004178 eV added-field ion interaction -8.812543 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.83556043 Ewald energy TEWEN = 352743.09551243 -Hartree energ DENC = -402727.33852626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34068022 PAW double counting = 61808.24793203 -60186.77708779 entropy T*S EENTRO = -0.00071824 eigenvalues EBANDS = -2454.96954375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61555761 eV energy without entropy = -416.61483937 energy(sigma->0) = -416.61531819 -------------------------------------------------------------------------------------------------------- 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 -73.7255 2 -73.7146 3 -73.7208 4 -73.7207 5 -73.7301 6 -73.7267 7 -73.7260 8 -73.7307 9 -73.7250 10 -73.7150 11 -73.7222 12 -73.7089 13 -73.7220 14 -73.7101 15 -73.7317 16 -73.7246 17 -74.2338 18 -74.2494 19 -74.2388 20 -74.2371 21 -74.2283 22 -74.2471 23 -74.2390 24 -74.2600 25 -74.2444 26 -74.2361 27 -74.2350 28 -74.2321 29 -74.2438 30 -74.2378 31 -74.2355 32 -74.2528 33 -74.2822 34 -74.2330 35 -74.2661 36 -74.2428 37 -74.2238 38 -74.2249 39 -74.2339 40 -74.2288 41 -74.2487 42 -74.2396 43 -74.2437 44 -74.2454 45 -74.2290 46 -74.2414 47 -74.2515 48 -74.2272 49 -73.8309 50 -73.6848 51 -73.7484 52 -73.7095 53 -73.7501 54 -73.7123 55 -73.7418 56 -73.7283 57 -73.7130 58 -73.7295 59 -73.7193 60 -73.7363 61 -73.7464 62 -73.7593 63 -73.7236 64 -73.7264 65 -39.6412 66 -39.5905 67 -39.5843 68 -39.8551 69 -76.5528 70 -76.0204 71 -77.3713 72 -77.1442 73 -95.2329 E-fermi : -0.0719 XC(G=0): -5.1380 alpha+bet : -5.3969 Fermi energy: -0.0719067444 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.9514 1.00000 2 -21.7221 1.00000 3 -20.7119 1.00000 4 -20.5210 1.00000 5 -10.9776 1.00000 6 -9.6750 1.00000 7 -9.1121 1.00000 8 -8.5580 1.00000 9 -8.3099 1.00000 10 -7.8392 1.00000 11 -7.8373 1.00000 12 -7.8355 1.00000 13 -7.8305 1.00000 14 -7.8280 1.00000 15 -7.8261 1.00000 16 -7.3760 1.00000 17 -7.2378 1.00000 18 -7.1882 1.00000 19 -7.1480 1.00000 20 -7.1196 1.00000 21 -6.9047 1.00000 22 -6.9028 1.00000 23 -6.9019 1.00000 24 -6.7621 1.00000 25 -6.7609 1.00000 26 -6.7594 1.00000 27 -6.7528 1.00000 28 -6.7489 1.00000 29 -6.7427 1.00000 30 -6.7389 1.00000 31 -6.7381 1.00000 32 -6.7359 1.00000 33 -6.3021 1.00000 34 -6.2993 1.00000 35 -6.2974 1.00000 36 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-.578E+01 -.170E-03 -.322E-03 -.625E-02 ----------------------------------------------------------------------------------------------- -.474E+02 -.811E+00 -.732E+01 0.284E-12 -.341E-12 -.171E-10 0.474E+02 0.807E+00 0.604E+01 -.123E-02 0.268E-02 0.128E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00412 6.36738 0.01854 0.003807 -0.002174 -0.010252 9.62014 8.76709 0.01283 0.003427 -0.004171 -0.000116 8.23482 6.36763 0.01669 -0.003952 -0.004909 -0.031193 6.84629 8.76848 0.01994 -0.002052 -0.003776 -0.018472 12.38971 3.96525 0.02069 0.006187 -0.005365 -0.015318 11.00667 1.56317 0.02839 -0.002034 -0.002823 -0.009309 9.62049 3.96489 0.02010 -0.000940 -0.005128 -0.023447 2.69260 1.56661 0.02391 0.000476 0.005637 0.000475 15.16081 8.76707 0.02330 0.003749 -0.002114 -0.010322 13.77309 6.36763 0.01446 0.001897 -0.000784 -0.008408 12.38931 8.76564 0.01919 0.002006 -0.004995 0.001342 5.45960 6.36751 0.01123 0.000478 -0.004452 -0.017355 8.23260 1.56143 0.02436 0.001179 -0.000509 -0.008058 6.84845 3.96334 0.01597 -0.002849 -0.001730 -0.015067 5.46148 1.56405 0.02826 0.001152 -0.001205 0.000541 4.07496 3.96361 0.02075 0.001645 -0.001605 -0.016461 12.39062 7.16283 2.31699 0.002773 -0.002399 0.002801 11.00901 4.76012 2.31387 0.002271 0.001655 -0.022405 9.62263 7.16585 2.31113 -0.001276 0.004830 -0.011630 13.77733 4.76208 2.30983 0.014000 0.003235 0.007611 11.00732 9.56202 2.32108 -0.001479 0.001331 0.005226 4.08599 2.36638 2.33160 0.007622 0.013694 0.000334 8.23921 9.57023 2.31071 -0.000635 0.003237 -0.003537 12.40095 2.36215 2.32292 0.003301 0.010354 0.000255 8.23666 4.76011 2.30460 -0.000606 0.010353 -0.025624 6.84656 7.16449 2.30161 0.006934 0.005790 -0.006618 5.46336 4.75997 2.30421 -0.002563 0.009967 0.005783 15.16103 7.16177 2.30849 0.005208 -0.000119 -0.001596 9.62208 2.35810 2.31644 0.001472 0.005344 -0.010018 13.77499 9.56287 2.32336 0.007586 0.002210 -0.008026 6.84846 2.36210 2.32220 -0.000564 0.002861 -0.009765 16.55010 9.56315 2.32480 0.003875 -0.000157 -0.008221 5.47044 3.16280 4.58981 -0.009055 0.005603 -0.039570 4.07241 5.55837 4.55221 0.019528 0.008761 0.001163 2.69538 3.15868 4.58554 0.031896 0.015787 0.014037 12.38963 5.55437 4.57126 0.002467 0.010122 -0.018656 6.84639 0.75852 4.58721 0.007036 0.011364 -0.016978 11.00582 7.96122 4.58104 0.006048 0.014897 -0.025732 4.07865 0.76429 4.58554 0.002875 0.004455 -0.013253 13.77849 7.96709 4.57315 0.003451 -0.003913 -0.010435 9.63013 5.55870 4.55756 0.003586 0.007991 -0.043381 8.24565 3.15287 4.56013 -0.024319 0.027707 -0.008036 6.85517 5.56627 4.53922 0.007096 -0.016064 0.001709 11.01843 3.14532 4.56989 -0.006640 0.024892 -0.028493 8.23369 7.98410 4.55112 0.006086 0.003235 -0.028496 1.30872 0.76420 4.58644 0.006423 0.000337 -0.024861 5.46330 7.96943 4.56723 0.001094 -0.000736 -0.029728 9.62357 0.75852 4.58602 -0.001881 0.008960 -0.026677 6.84527 3.95307 6.82399 0.045721 0.076034 0.130212 5.45632 1.54648 6.89211 0.018522 0.023013 -0.002237 4.05122 3.96458 6.86788 0.063644 0.044775 0.054194 8.23622 1.55039 6.87759 0.011436 0.040163 0.008628 5.46481 6.37940 6.81200 0.028219 0.012061 -0.034565 15.16011 8.76266 6.88736 0.013956 0.003817 -0.015415 13.76339 6.36993 6.84530 0.012634 0.009922 0.015849 12.39069 8.76046 6.88798 0.004058 0.013109 -0.011718 2.68673 1.55497 6.89325 0.009978 0.006574 -0.012716 12.38835 3.95704 6.88192 0.005956 0.015123 -0.023643 11.00695 1.55373 6.89247 0.001235 0.014889 -0.026567 9.65082 3.95561 6.83495 -0.049612 0.014612 -0.011519 9.62427 8.76953 6.88277 -0.003522 -0.001804 -0.029826 8.26284 6.39889 6.80109 -0.031551 -0.061891 0.070477 6.85234 8.76923 6.88068 0.003408 -0.008246 -0.034031 11.01119 6.36343 6.88115 0.001201 0.007184 -0.041190 8.24946 3.79990 9.29877 -1.145391 2.152349 -0.535485 8.08718 5.38864 8.81471 -0.308470 -0.884800 0.328832 5.56194 4.79641 9.47142 0.309731 0.171101 0.010469 4.66146 6.07269 9.42439 0.068601 0.118380 0.025189 7.59252 4.60983 9.25176 0.802186 -1.032895 -1.482517 4.64088 5.10121 9.36804 -0.430339 -0.361786 0.054248 8.75544 3.74085 11.08654 1.082355 0.210557 0.307582 6.53453 5.01085 11.62638 1.087696 -0.151105 -0.046638 7.49675 3.91877 11.75740 -1.719441 -0.586620 1.866623 ----------------------------------------------------------------------------------- total drift: 0.000110 -0.001100 0.004435 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.3196021015 eV energy without entropy= -454.3188838652 energy(sigma->0) = -454.31936269 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.202 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.204 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.203 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.198 7.835 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.197 7.836 20 0.366 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.838 26 0.366 0.274 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.366 0.274 7.197 7.837 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.273 7.196 7.834 33 0.366 0.276 7.190 7.832 34 0.366 0.274 7.200 7.839 35 0.366 0.275 7.193 7.834 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.835 38 0.364 0.271 7.199 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.198 7.836 41 0.367 0.274 7.198 7.839 42 0.367 0.274 7.198 7.839 43 0.367 0.275 7.199 7.841 44 0.366 0.275 7.198 7.840 45 0.366 0.274 7.202 7.842 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.196 7.836 48 0.365 0.273 7.199 7.837 49 0.362 0.220 7.206 7.788 50 0.374 0.212 7.208 7.794 51 0.363 0.212 7.206 7.781 52 0.375 0.214 7.206 7.796 53 0.372 0.217 7.216 7.805 54 0.375 0.214 7.204 7.793 55 0.377 0.216 7.207 7.800 56 0.376 0.215 7.201 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.377 0.218 7.214 7.809 61 0.377 0.217 7.200 7.794 62 0.384 0.225 7.218 7.827 63 0.375 0.215 7.203 7.793 64 0.376 0.216 7.203 7.794 65 1.082 0.561 0.308 1.951 66 1.120 0.616 0.318 2.054 67 1.171 0.656 0.354 2.181 68 1.181 0.635 0.353 2.169 69 0.149 0.634 0.000 0.783 70 0.147 0.640 0.000 0.787 71 0.155 0.626 0.000 0.781 72 0.156 0.619 0.000 0.776 73 0.523 0.692 0.116 1.331 -------------------------------------------------- tot 29.38 21.31 462.31 513.00 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): 7282.059 User time (sec): 5753.398 System time (sec): 1528.661 Elapsed time (sec): 7295.397 Maximum memory used (kb): 220036. Average memory used (kb): N/A Minor page faults: 239183 Major page faults: 0 Voluntary context switches: 4135