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 2024.09.16 09:00:35 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.663 0.664 0.001- 17 2.77 19 2.77 18 2.77 10 2.77 3 2.77 11 2.77 7 2.77 2 2.77 5 2.77 2 0.413 0.914 0.001- 21 2.77 23 2.77 19 2.77 11 2.77 4 2.77 15 2.77 3 2.77 8 2.77 1 2.77 3 0.413 0.664 0.001- 19 2.77 26 2.77 25 2.77 12 2.77 1 2.77 14 2.77 2 2.77 7 2.77 4 2.77 4 0.163 0.914 0.001- 23 2.77 32 2.77 26 2.77 9 2.77 2 2.77 12 2.77 8 2.77 3 2.77 6 2.77 5 0.913 0.414 0.001- 20 2.77 18 2.77 24 2.77 16 2.77 7 2.77 6 2.77 10 2.77 8 2.77 1 2.77 6 0.913 0.164 0.001- 24 2.77 29 2.77 32 2.77 13 2.77 8 2.77 5 2.77 9 2.77 4 2.77 7 2.77 7 0.663 0.414 0.001- 18 2.77 25 2.77 29 2.77 14 2.77 5 2.77 1 2.77 13 2.77 6 2.77 3 2.77 8 0.163 0.164 0.001- 22 2.77 24 2.77 23 2.77 15 2.77 6 2.77 16 2.77 4 2.77 2 2.77 5 2.77 9 0.913 0.914 0.001- 32 2.77 30 2.77 28 2.77 11 2.77 4 2.77 6 2.77 10 2.77 13 2.77 12 2.77 10 0.913 0.664 0.001- 28 2.77 17 2.77 20 2.77 12 2.77 1 2.77 5 2.77 9 2.77 16 2.77 11 2.77 11 0.663 0.914 0.001- 30 2.77 21 2.77 17 2.77 9 2.77 2 2.77 13 2.77 1 2.77 15 2.77 10 2.77 12 0.163 0.664 0.001- 26 2.77 28 2.77 27 2.77 10 2.77 3 2.77 16 2.77 4 2.77 9 2.77 14 2.77 13 0.663 0.164 0.001- 29 2.77 31 2.77 30 2.77 15 2.77 6 2.77 7 2.77 11 2.77 9 2.77 14 2.77 14 0.413 0.414 0.001- 25 2.77 27 2.77 31 2.77 16 2.77 7 2.77 3 2.77 15 2.77 13 2.77 12 2.77 15 0.413 0.164 0.001- 31 2.77 22 2.77 21 2.77 13 2.77 8 2.77 14 2.77 2 2.77 16 2.77 11 2.77 16 0.163 0.414 0.001- 27 2.77 20 2.77 22 2.77 14 2.77 5 2.77 8 2.77 12 2.77 15 2.77 10 2.77 17 0.746 0.747 0.079- 40 2.76 38 2.76 36 2.77 1 2.77 10 2.77 11 2.77 28 2.77 19 2.77 30 2.77 18 2.77 21 2.77 20 2.77 18 0.746 0.497 0.079- 36 2.76 41 2.77 44 2.77 7 2.77 5 2.77 1 2.77 25 2.77 20 2.77 29 2.77 17 2.77 24 2.77 19 2.77 19 0.496 0.747 0.079- 38 2.77 45 2.77 3 2.77 1 2.77 2 2.77 17 2.77 26 2.77 25 2.77 21 2.77 18 2.77 23 2.77 41 2.77 20 0.996 0.497 0.079- 36 2.77 5 2.77 16 2.77 10 2.77 27 2.77 18 2.77 28 2.77 24 2.77 17 2.77 22 2.77 35 2.78 34 2.78 21 0.496 0.997 0.079- 39 2.76 37 2.77 38 2.77 2 2.77 11 2.77 15 2.77 30 2.77 23 2.77 31 2.77 19 2.77 17 2.77 22 2.77 22 0.246 0.247 0.079- 39 2.77 8 2.77 15 2.77 16 2.77 31 2.77 24 2.77 23 2.77 27 2.77 21 2.77 20 2.77 35 2.78 33 2.78 23 0.246 0.997 0.079- 46 2.76 39 2.76 45 2.77 4 2.77 2 2.77 8 2.77 32 2.77 21 2.77 22 2.77 26 2.77 24 2.77 19 2.77 24 0.996 0.247 0.079- 44 2.76 46 2.77 6 2.77 8 2.77 5 2.77 22 2.77 29 2.77 20 2.77 32 2.77 18 2.77 23 2.77 35 2.78 25 0.496 0.497 0.079- 41 2.77 42 2.77 14 2.77 7 2.77 3 2.77 18 2.77 27 2.77 19 2.77 31 2.77 29 2.77 26 2.77 43 2.77 26 0.246 0.747 0.079- 45 2.77 47 2.77 12 2.77 3 2.77 4 2.77 19 2.77 28 2.77 27 2.77 23 2.77 25 2.77 32 2.77 43 2.78 27 0.246 0.497 0.079- 16 2.77 14 2.77 12 2.77 20 2.77 25 2.77 22 2.77 26 2.77 28 2.77 31 2.77 43 2.77 34 2.78 33 2.78 28 0.996 0.747 0.079- 40 2.76 47 2.77 10 2.77 12 2.77 9 2.77 17 2.77 26 2.77 20 2.77 32 2.77 30 2.77 27 2.77 34 2.79 29 0.746 0.247 0.079- 42 2.76 44 2.76 48 2.77 13 2.77 6 2.77 7 2.77 31 2.77 24 2.77 18 2.77 30 2.77 32 2.77 25 2.77 30 0.746 0.997 0.079- 37 2.76 40 2.77 48 2.77 11 2.77 9 2.77 13 2.77 32 2.77 21 2.77 17 2.77 29 2.77 28 2.77 31 2.77 31 0.496 0.247 0.079- 42 2.76 37 2.77 15 2.77 13 2.77 14 2.77 22 2.77 29 2.77 25 2.77 21 2.77 27 2.77 30 2.77 33 2.78 32 0.996 0.997 0.079- 46 2.76 48 2.77 9 2.77 4 2.77 6 2.77 23 2.77 30 2.77 28 2.77 24 2.77 29 2.77 26 2.77 47 2.77 33 0.329 0.330 0.157- 35 2.76 34 2.76 43 2.77 39 2.77 37 2.78 22 2.78 42 2.78 31 2.78 27 2.78 49 2.79 50 2.80 51 2.82 34 0.080 0.580 0.158- 33 2.76 35 2.76 43 2.77 47 2.77 40 2.78 36 2.78 27 2.78 20 2.78 28 2.79 55 2.79 53 2.80 51 2.82 35 0.080 0.330 0.157- 33 2.76 34 2.76 36 2.77 39 2.77 22 2.78 44 2.78 46 2.78 20 2.78 24 2.78 58 2.80 57 2.80 51 2.81 36 0.830 0.580 0.157- 18 2.76 20 2.77 41 2.77 38 2.77 17 2.77 35 2.77 44 2.77 40 2.78 34 2.78 55 2.79 58 2.81 64 2.81 37 0.580 0.080 0.157- 30 2.76 21 2.77 31 2.77 42 2.77 48 2.77 40 2.77 38 2.78 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.580 0.830 0.157- 17 2.76 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 45 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.330 0.080 0.157- 23 2.76 21 2.76 45 2.77 22 2.77 38 2.77 35 2.77 46 2.77 33 2.77 37 2.78 50 2.80 57 2.80 61 2.81 40 0.830 0.830 0.157- 28 2.76 17 2.76 30 2.77 47 2.77 37 2.77 38 2.77 48 2.77 36 2.78 34 2.78 55 2.80 54 2.80 56 2.81 41 0.580 0.580 0.157- 25 2.77 18 2.77 42 2.77 36 2.77 43 2.77 44 2.77 19 2.77 45 2.77 38 2.77 62 2.80 64 2.81 60 2.81 42 0.580 0.330 0.157- 29 2.76 31 2.76 25 2.77 41 2.77 37 2.77 48 2.77 44 2.77 43 2.78 33 2.78 49 2.78 60 2.81 52 2.82 43 0.329 0.580 0.157- 34 2.77 45 2.77 47 2.77 41 2.77 27 2.77 33 2.77 25 2.77 26 2.78 42 2.78 49 2.80 53 2.80 62 2.81 44 0.830 0.330 0.157- 24 2.76 29 2.76 46 2.77 48 2.77 18 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.80 60 2.81 59 2.81 45 0.330 0.830 0.157- 26 2.77 19 2.77 43 2.77 39 2.77 23 2.77 47 2.77 38 2.77 41 2.77 46 2.77 63 2.80 61 2.80 62 2.82 46 0.079 0.080 0.157- 32 2.76 23 2.76 44 2.77 24 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.80 59 2.81 63 2.81 47 0.080 0.830 0.157- 28 2.77 26 2.77 40 2.77 43 2.77 34 2.77 48 2.77 45 2.77 32 2.77 46 2.77 54 2.80 53 2.80 63 2.81 48 0.830 0.080 0.157- 32 2.77 46 2.77 30 2.77 44 2.77 42 2.77 37 2.77 29 2.77 47 2.77 40 2.77 54 2.80 59 2.80 52 2.80 49 0.416 0.412 0.236- 60 2.76 52 2.76 62 2.78 42 2.78 33 2.79 50 2.79 43 2.80 51 2.80 53 2.80 50 0.415 0.161 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 51 2.78 49 2.79 37 2.79 39 2.80 33 2.80 51 0.163 0.411 0.237- 57 2.77 58 2.78 50 2.78 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82 34 2.82 52 0.664 0.162 0.236- 54 2.76 49 2.76 59 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.163 0.664 0.236- 68 2.75 63 2.76 54 2.77 62 2.78 55 2.79 34 2.80 51 2.80 49 2.80 43 2.80 47 2.80 54 0.912 0.913 0.236- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 48 2.80 40 2.80 47 2.80 55 0.911 0.664 0.236- 56 2.75 64 2.76 54 2.78 58 2.78 36 2.79 53 2.79 34 2.79 51 2.80 40 2.80 56 0.663 0.912 0.236- 50 2.75 55 2.75 54 2.77 52 2.77 61 2.77 64 2.77 38 2.80 40 2.81 37 2.81 57 0.164 0.161 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.79 46 2.80 39 2.80 35 2.80 58 0.912 0.412 0.236- 60 2.75 59 2.76 64 2.77 51 2.78 55 2.78 57 2.79 44 2.80 35 2.80 36 2.81 59 0.913 0.162 0.236- 58 2.76 57 2.77 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.664 0.412 0.236- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 41 2.81 42 2.81 61 0.414 0.912 0.236- 62 2.76 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.414 0.663 0.236- 66 2.64 64 2.76 61 2.76 60 2.77 63 2.78 49 2.78 53 2.78 41 2.80 43 2.81 45 2.82 63 0.164 0.913 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.81 46 2.81 64 0.663 0.663 0.236- 62 2.76 55 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.81 36 2.81 38 2.81 65 0.543 0.345 0.323- 66 1.93 66 0.426 0.544 0.316- 69 0.93 65 1.93 67 2.41 62 2.64 67 0.247 0.482 0.324- 70 0.88 68 1.36 66 2.41 68 0.115 0.593 0.322- 70 0.84 67 1.36 53 2.75 69 0.423 0.496 0.342- 66 0.93 70 0.162 0.508 0.315- 68 0.84 67 0.88 71 0.574 0.416 0.382- 72 0.326 0.531 0.394- 73 1.03 73 0.432 0.465 0.391- 72 1.03 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6661 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 position of ions in fractional coordinates (direct lattice) 0.662630810 0.663937490 0.001242150 0.412630810 0.913937490 0.001242150 0.412630810 0.663937490 0.001242150 0.162630810 0.913937490 0.001242150 0.912630810 0.413937490 0.001242150 0.912630810 0.163937490 0.001242150 0.662630810 0.413937490 0.001242150 0.162630810 0.163937490 0.001242150 0.912630810 0.913937490 0.001242150 0.912630810 0.663937490 0.001242150 0.662630810 0.913937490 0.001242150 0.162630810 0.663937490 0.001242150 0.662630810 0.163937490 0.001242150 0.412630810 0.413937490 0.001242150 0.412630810 0.163937490 0.001242150 0.162630810 0.413937490 0.001242150 0.745961900 0.747268580 0.079138330 0.745961900 0.497268580 0.079138330 0.495961900 0.747268580 0.079138330 0.995961900 0.497268580 0.079138330 0.495961900 0.997268580 0.079138330 0.245961900 0.247268580 0.079138330 0.245961900 0.997268580 0.079138330 0.995961900 0.247268580 0.079138330 0.495961900 0.497268580 0.079138330 0.245961900 0.747268580 0.079138330 0.245961900 0.497268580 0.079138330 0.995961900 0.747268580 0.079138330 0.745961900 0.247268580 0.079138330 0.745961900 0.997268580 0.079138330 0.495961900 0.247268580 0.079138330 0.995961900 0.997268580 0.079138330 0.329192990 0.330240040 0.157345420 0.080072630 0.579678950 0.157520990 0.080025180 0.330358220 0.157350320 0.829565360 0.579816400 0.156824900 0.579865360 0.080116040 0.156765600 0.579742990 0.829864580 0.156848560 0.329657900 0.079758040 0.156817250 0.829662630 0.830092950 0.156727510 0.579709720 0.579692950 0.156899770 0.579874090 0.329873490 0.156721020 0.329425720 0.580279310 0.157144740 0.829881720 0.329691860 0.156770360 0.329559720 0.829914770 0.156856630 0.079327360 0.080100770 0.156696790 0.079507900 0.829885680 0.156906120 0.829687720 0.080122040 0.156887080 0.415726630 0.411607860 0.235657090 0.414766990 0.160547130 0.235904660 0.163322990 0.411322040 0.237264970 0.663917720 0.161946220 0.236339630 0.162769180 0.664257490 0.236388680 0.912436630 0.913437310 0.236042870 0.911210810 0.663663310 0.235855460 0.663262270 0.912471130 0.236157130 0.163582810 0.160943490 0.235951980 0.912078090 0.412447860 0.236045180 0.913443900 0.162426220 0.236261000 0.664168990 0.412338040 0.236400650 0.413684090 0.912019130 0.236184970 0.414496630 0.662833130 0.236494720 0.163638090 0.912962220 0.236083700 0.663184090 0.662536950 0.236280050 0.542665720 0.345281130 0.322975600 0.425902270 0.544055310 0.316253260 0.247202990 0.481863130 0.323741520 0.115202090 0.592556770 0.322282680 0.422915720 0.495670580 0.341936660 0.162142450 0.508089310 0.314865540 0.573793820 0.416410340 0.382247880 0.325997640 0.530593430 0.393613490 0.432409100 0.465256520 0.391381230 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420551 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420551 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66263081 0.66393749 0.00124215 0.41263081 0.91393749 0.00124215 0.41263081 0.66393749 0.00124215 0.16263081 0.91393749 0.00124215 0.91263081 0.41393749 0.00124215 0.91263081 0.16393749 0.00124215 0.66263081 0.41393749 0.00124215 0.16263081 0.16393749 0.00124215 0.91263081 0.91393749 0.00124215 0.91263081 0.66393749 0.00124215 0.66263081 0.91393749 0.00124215 0.16263081 0.66393749 0.00124215 0.66263081 0.16393749 0.00124215 0.41263081 0.41393749 0.00124215 0.41263081 0.16393749 0.00124215 0.16263081 0.41393749 0.00124215 0.74596190 0.74726858 0.07913833 0.74596190 0.49726858 0.07913833 0.49596190 0.74726858 0.07913833 0.99596190 0.49726858 0.07913833 0.49596190 0.99726858 0.07913833 0.24596190 0.24726858 0.07913833 0.24596190 0.99726858 0.07913833 0.99596190 0.24726858 0.07913833 0.49596190 0.49726858 0.07913833 0.24596190 0.74726858 0.07913833 0.24596190 0.49726858 0.07913833 0.99596190 0.74726858 0.07913833 0.74596190 0.24726858 0.07913833 0.74596190 0.99726858 0.07913833 0.49596190 0.24726858 0.07913833 0.99596190 0.99726858 0.07913833 0.32919299 0.33024004 0.15734542 0.08007263 0.57967895 0.15752099 0.08002518 0.33035822 0.15735032 0.82956536 0.57981640 0.15682490 0.57986536 0.08011604 0.15676560 0.57974299 0.82986458 0.15684856 0.32965790 0.07975804 0.15681725 0.82966263 0.83009295 0.15672751 0.57970972 0.57969295 0.15689977 0.57987409 0.32987349 0.15672102 0.32942572 0.58027931 0.15714474 0.82988172 0.32969186 0.15677036 0.32955972 0.82991477 0.15685663 0.07932736 0.08010077 0.15669679 0.07950790 0.82988568 0.15690612 0.82968772 0.08012204 0.15688708 0.41572663 0.41160786 0.23565709 0.41476699 0.16054713 0.23590466 0.16332299 0.41132204 0.23726497 0.66391772 0.16194622 0.23633963 0.16276918 0.66425749 0.23638868 0.91243663 0.91343731 0.23604287 0.91121081 0.66366331 0.23585546 0.66326227 0.91247113 0.23615713 0.16358281 0.16094349 0.23595198 0.91207809 0.41244786 0.23604518 0.91344390 0.16242622 0.23626100 0.66416899 0.41233804 0.23640065 0.41368409 0.91201913 0.23618497 0.41449663 0.66283313 0.23649472 0.16363809 0.91296222 0.23608370 0.66318409 0.66253695 0.23628005 0.54266572 0.34528113 0.32297560 0.42590227 0.54405531 0.31625326 0.24720299 0.48186313 0.32374152 0.11520209 0.59255677 0.32228268 0.42291572 0.49567058 0.34193666 0.16214245 0.50808931 0.31486554 0.57379382 0.41641034 0.38224788 0.32599764 0.53059343 0.39361349 0.43240910 0.46525652 0.39138123 position of ions in cartesian coordinates (Angst): 11.02702492 6.37482008 0.03608745 9.64116245 8.77520422 0.03608745 8.25530010 6.37482008 0.03608745 6.86943763 8.77520422 0.03608745 12.41288739 3.97443594 0.03608745 11.02702504 1.57405180 0.03608745 9.64116257 3.97443594 0.03608745 2.71185059 1.57405180 0.03608745 15.18461208 8.77520422 0.03608745 13.79874974 6.37482008 0.03608745 12.41288727 8.77520422 0.03608745 5.48357528 6.37482008 0.03608745 8.25530022 1.57405180 0.03608745 6.86943775 3.97443594 0.03608745 5.48357541 1.57405180 0.03608745 4.09771294 3.97443594 0.03608745 12.41285000 7.17492659 2.29915932 11.02698765 4.77454245 2.29915932 9.64112518 7.17492659 2.29915932 13.79871247 4.77454245 2.29915932 11.02698753 9.57531073 2.29915932 4.09767567 2.37415831 2.29915932 8.25526271 9.57531073 2.29915932 12.41285012 2.37415831 2.29915932 8.25526283 4.77454245 2.29915932 6.86940036 7.17492659 2.29915932 5.48353802 4.77454245 2.29915932 15.18457482 7.17492659 2.29915932 9.64112530 2.37415831 2.29915932 13.79871235 9.57531073 2.29915932 6.86940049 2.37415831 2.29915932 16.57043716 9.57531073 2.29915932 5.48039847 3.17081182 4.57126388 4.10117810 5.56580863 4.57636461 2.71855518 3.17194653 4.57140624 12.41149045 5.56712836 4.55614152 6.87302805 0.76923709 4.55441871 11.02786443 7.96797510 4.55682890 4.09701859 0.76579974 4.55591927 13.79996426 7.97016781 4.55331211 9.64068180 5.56594305 4.55831667 8.25764262 3.16729237 4.55312356 6.86905876 5.57157301 4.56543364 11.02844518 3.16554845 4.55455700 8.25438594 7.96845701 4.55706335 1.32352901 0.76909047 4.55241962 5.48192535 7.96817770 4.55850116 9.64281665 0.76929470 4.55794800 6.89084661 3.95206792 6.84640674 5.48846473 1.54149914 6.85359925 4.09088845 3.94932360 6.89311953 8.25852956 1.55493255 6.86623617 5.48688328 6.37789258 6.86766119 15.17968651 8.77040173 6.85761458 13.78148644 6.37218753 6.85216987 12.41175951 8.76112491 6.86093411 2.70580823 1.54530480 6.85497401 12.39850175 3.96013321 6.85768169 11.02766204 1.55954129 6.86395178 9.64934975 3.95907877 6.86800895 9.64220573 8.75678502 6.86174293 8.26986429 6.36421653 6.87074191 6.87519888 8.76584013 6.85880079 11.02539525 6.36137275 6.86450523 7.93052864 3.31522939 9.38322002 7.73787864 5.22376695 9.18791983 5.41189852 4.62662646 9.40547184 4.56204243 5.68945549 9.36308902 7.43654876 4.75919920 9.93408454 4.61422439 4.87843809 9.14760322 8.66994393 3.99817910 11.10522269 6.55562082 5.09451222 11.43542106 7.37320211 4.46717749 11.37056853 -------------------------------------------------------------------------------------------------------- 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 4663 (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 : 9048 total energy-change (2. order) : 0.4294558E+04 (-0.2544046E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14475.641409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004091 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65636164 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404275.28513764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.39643961 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00401344 eigenvalues EBANDS = 2428.58335821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4294.55845043 eV energy without entropy = 4294.56246387 energy(sigma->0) = 4294.55978824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4374967E+04 (-0.3979453E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14475.641409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004091 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65636164 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404275.28513764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.39643961 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00019984 eigenvalues EBANDS = -1946.38723753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.40833171 eV energy without entropy = -80.40813187 energy(sigma->0) = -80.40826510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10328 total energy-change (2. order) :-0.3296446E+03 (-0.3073459E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14475.641409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004091 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65636164 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404275.28513764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.39643961 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01270524 eigenvalues EBANDS = -2276.04471477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.05290387 eV energy without entropy = -410.06560911 energy(sigma->0) = -410.05713895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10704 total energy-change (2. order) :-0.8495266E+01 (-0.8402918E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14475.641409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004091 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65636164 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404275.28513764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.39643961 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01351352 eigenvalues EBANDS = -2284.54078902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.54816984 eV energy without entropy = -418.56168336 energy(sigma->0) = -418.55267435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2917286E+00 (-0.2910053E+00) number of electron 674.0000012 magnetization 69.8743781 augmentation part 188.7021267 magnetization 53.7295242 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14475.641409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12229E+02 rms(broyden)= 0.12229E+02 rms(prec ) = 0.12296E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65636164 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404275.28513764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.39643961 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01385872 eigenvalues EBANDS = -2284.83286286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.83989847 eV energy without entropy = -418.85375719 energy(sigma->0) = -418.84451805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9693 total energy-change (2. order) : 0.4726837E+02 (-0.1100937E+02) number of electron 674.0000014 magnetization 66.9158233 augmentation part 200.3771776 magnetization 51.6517592 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 1.020342 electrons x Angstroem Tr[quadrupol] -14463.339825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030457 eV added-field ion interaction 14.815762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87058E+01 rms(broyden)= 0.87048E+01 rms(prec ) = 0.94579E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9661 0.9661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.43757597 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403479.11824390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 384.60669115 PAW double counting = 53674.72975044 -51967.76423882 entropy T*S EENTRO = -0.01349648 eigenvalues EBANDS = -2966.80908155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.57152485 eV energy without entropy = -371.55802837 energy(sigma->0) = -371.56702603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13396 total energy-change (2. order) :-0.8488224E+03 (-0.9613007E+02) number of electron 674.0000012 magnetization 65.0127406 augmentation part 176.4558824 magnetization 56.3061136 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -10.043165 electrons x Angstroem Tr[quadrupol] -14469.097947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -2.950796 eV added-field ion interaction -475.444665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18051E+02 rms(broyden)= 0.18051E+02 rms(prec ) = 0.25006E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6446 1.1455 0.1437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 875.25681067 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404493.75377839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07463777 PAW double counting = 59369.19383809 -57695.57362475 entropy T*S EENTRO = 0.00255782 eigenvalues EBANDS = -2264.95384109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1220.39388153 eV energy without entropy = -1220.39643935 energy(sigma->0) = -1220.39473413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9981 total energy-change (2. order) : 0.6756706E+03 (-0.1895047E+02) number of electron 674.0000012 magnetization 62.0313976 augmentation part 192.0443736 magnetization 47.9263673 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 1.619912 electrons x Angstroem Tr[quadrupol] -14476.279979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.076768 eV added-field ion interaction 57.354081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11157E+02 rms(broyden)= 0.11156E+02 rms(prec ) = 0.12545E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6757 1.5532 0.2841 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.92958341 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404178.67143749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.58141240 PAW double counting = 62592.25808611 -60947.93782938 entropy T*S EENTRO = 0.01185015 eigenvalues EBANDS = -2411.25449072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -544.72330716 eV energy without entropy = -544.73515731 energy(sigma->0) = -544.72725721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10084 total energy-change (2. order) : 0.9614460E+02 (-0.9889563E+01) number of electron 674.0000013 magnetization 59.5871630 augmentation part 198.2348928 magnetization 46.5891086 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.135954 electrons x Angstroem Tr[quadrupol] -14449.702380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037750 eV added-field ion interaction -33.440726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78050E+01 rms(broyden)= 0.78048E+01 rms(prec ) = 0.10800E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7589 1.9094 0.5672 0.4294 0.1296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.17379420 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403316.53504555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 380.35895806 PAW double counting = 67216.97158831 -65607.72772248 entropy T*S EENTRO = -0.00073329 eigenvalues EBANDS = -3056.17906767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.57871008 eV energy without entropy = -448.57797678 energy(sigma->0) = -448.57846565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10439 total energy-change (2. order) : 0.5364319E+02 (-0.5673704E+01) number of electron 674.0000013 magnetization 58.0783980 augmentation part 198.4695429 magnetization 43.9875657 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -4.202320 electrons x Angstroem Tr[quadrupol] -14494.172407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.516626 eV added-field ion interaction -186.400252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51299E+01 rms(broyden)= 0.51297E+01 rms(prec ) = 0.78935E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7083 1.9122 0.5885 0.5885 0.3169 0.1354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1166.73539262 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404356.70324266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 381.25214912 PAW double counting = 68511.11269273 -66895.87121504 entropy T*S EENTRO = -0.02653351 eigenvalues EBANDS = -1815.79428334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.93552173 eV energy without entropy = -394.90898822 energy(sigma->0) = -394.92667723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10390 total energy-change (2. order) : 0.4380665E+02 (-0.2829572E+01) number of electron 674.0000014 magnetization 56.5245067 augmentation part 201.1620969 magnetization 39.0724934 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -2.063569 electrons x Angstroem Tr[quadrupol] -14505.756899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.124576 eV added-field ion interaction -103.846480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37706E+01 rms(broyden)= 0.37699E+01 rms(prec ) = 0.46617E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7137 2.2171 0.6096 0.5236 0.5236 0.1358 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1249.68121428 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404444.21501263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 386.11935518 PAW double counting = 68961.47711529 -67345.25593469 entropy T*S EENTRO = -0.00058704 eigenvalues EBANDS = -1773.29453810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -351.12886935 eV energy without entropy = -351.12828231 energy(sigma->0) = -351.12867367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10082 total energy-change (2. order) : 0.6664560E+00 (-0.9469652E+00) number of electron 674.0000013 magnetization 55.4565833 augmentation part 201.6440908 magnetization 40.2565390 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.948878 electrons x Angstroem Tr[quadrupol] -14495.973207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026340 eV added-field ion interaction -50.582156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25417E+01 rms(broyden)= 0.25412E+01 rms(prec ) = 0.30260E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6755 2.1820 0.5232 0.5232 0.5329 0.5329 0.1353 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.04377473 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404239.72773793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 380.90787460 PAW double counting = 69971.58430696 -68362.82614080 entropy T*S EENTRO = -0.01034832 eigenvalues EBANDS = -2017.79366092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.46241333 eV energy without entropy = -350.45206501 energy(sigma->0) = -350.45896389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10450 total energy-change (2. order) : 0.1764774E+01 (-0.2619710E+00) number of electron 674.0000013 magnetization 54.4374803 augmentation part 201.3739553 magnetization 38.0520452 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.438899 electrons x Angstroem Tr[quadrupol] -14490.898381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005635 eV added-field ion interaction -18.158511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20369E+01 rms(broyden)= 0.20368E+01 rms(prec ) = 0.24709E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6593 2.1312 0.6861 0.6861 0.5054 0.5054 0.1355 0.3647 0.2604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.48812433 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404134.84416097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 380.89539680 PAW double counting = 69647.00907311 -68036.05223624 entropy T*S EENTRO = -0.01434375 eigenvalues EBANDS = -2155.53901072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -348.69763909 eV energy without entropy = -348.68329533 energy(sigma->0) = -348.69285783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10236 total energy-change (2. order) :-0.2503927E+01 (-0.1624080E+00) number of electron 674.0000013 magnetization 52.1499691 augmentation part 201.4668214 magnetization 36.0702095 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.002842 electrons x Angstroem Tr[quadrupol] -14484.412833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.092145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17396E+01 rms(broyden)= 0.17395E+01 rms(prec ) = 0.20790E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6862 2.0747 0.9378 0.9378 0.5587 0.5587 0.4682 0.1354 0.2716 0.2325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56012564 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404015.65721624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.00598311 PAW double counting = 69413.31239735 -67800.47129061 entropy T*S EENTRO = -0.01042108 eigenvalues EBANDS = -2294.30066253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -351.20156602 eV energy without entropy = -351.19114494 energy(sigma->0) = -351.19809233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10827 total energy-change (2. order) :-0.5839424E+01 (-0.2498982E+00) number of electron 674.0000013 magnetization 50.0665673 augmentation part 201.5068133 magnetization 33.8774534 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.642183 electrons x Angstroem Tr[quadrupol] -14473.142719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012065 eV added-field ion interaction 34.233057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12200E+01 rms(broyden)= 0.12200E+01 rms(prec ) = 0.12725E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7112 2.1585 1.1660 1.1660 0.5707 0.5707 0.5348 0.1354 0.3229 0.2904 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.87326364 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403797.85306703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.27857684 PAW double counting = 69238.19153875 -67623.30348065 entropy T*S EENTRO = -0.00796094 eigenvalues EBANDS = -2548.57937912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.04099015 eV energy without entropy = -357.03302921 energy(sigma->0) = -357.03833650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10462 total energy-change (2. order) :-0.5354901E+01 (-0.1403913E+00) number of electron 674.0000013 magnetization 48.2193120 augmentation part 201.4558562 magnetization 32.2612535 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.901020 electrons x Angstroem Tr[quadrupol] -14467.666978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023750 eV added-field ion interaction 56.095846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12584E+01 rms(broyden)= 0.12584E+01 rms(prec ) = 0.14400E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6981 2.1749 1.2275 1.2275 0.6138 0.6138 0.4483 0.3856 0.3856 0.1354 0.2721 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.72436626 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403699.85606474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.58257039 PAW double counting = 69379.83908977 -67764.63562945 entropy T*S EENTRO = -0.01107406 eigenvalues EBANDS = -2670.39866799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.39589148 eV energy without entropy = -362.38481742 energy(sigma->0) = -362.39220013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10763 total energy-change (2. order) :-0.2699104E+01 (-0.1386482E+00) number of electron 674.0000013 magnetization 45.8519203 augmentation part 201.1042859 magnetization 30.3230738 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.911563 electrons x Angstroem Tr[quadrupol] -14467.669130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024309 eV added-field ion interaction 59.472027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96667E+00 rms(broyden)= 0.96665E+00 rms(prec ) = 0.10708E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7290 2.2170 1.3724 1.3724 0.6732 0.6732 0.5546 0.5546 0.4717 0.1354 0.2831 0.2472 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.09998902 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403722.09448321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.95000815 PAW double counting = 69415.72108412 -67798.80546331 entropy T*S EENTRO = -0.00495698 eigenvalues EBANDS = -2654.32069146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.09499532 eV energy without entropy = -365.09003834 energy(sigma->0) = -365.09334299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11518 total energy-change (2. order) :-0.3768209E+01 (-0.2060448E+00) number of electron 674.0000013 magnetization 43.8736498 augmentation part 200.7989110 magnetization 28.6778448 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.908646 electrons x Angstroem Tr[quadrupol] -14467.071123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024154 eV added-field ion interaction 61.992760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86225E+00 rms(broyden)= 0.86217E+00 rms(prec ) = 0.95839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7309 2.3446 1.4732 1.4732 0.7159 0.7159 0.5342 0.5342 0.5598 0.1354 0.3130 0.2710 0.2428 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.62087735 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403732.37413167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.49837310 PAW double counting = 69329.45169131 -67710.65757417 entropy T*S EENTRO = -0.01022101 eigenvalues EBANDS = -2649.75173803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.86320477 eV energy without entropy = -368.85298376 energy(sigma->0) = -368.85979777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13609 total energy-change (2. order) :-0.1003682E+01 (-0.1101148E+01) number of electron 674.0000013 magnetization 42.7978124 augmentation part 200.7867371 magnetization 27.9742842 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.959292 electrons x Angstroem Tr[quadrupol] -14465.223798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026922 eV added-field ion interaction 62.585925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94598E+00 rms(broyden)= 0.94590E+00 rms(prec ) = 0.11596E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7108 2.3043 1.5086 1.5086 0.7763 0.7763 0.5245 0.5245 0.5620 0.1354 0.3037 0.3037 0.3043 0.2269 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.21127430 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403713.62838400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.73219357 PAW double counting = 69255.65556093 -67636.03680909 entropy T*S EENTRO = -0.01115963 eigenvalues EBANDS = -2670.14908088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.86688645 eV energy without entropy = -369.85572682 energy(sigma->0) = -369.86316657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11326 total energy-change (2. order) :-0.9907226E+00 (-0.2316437E+00) number of electron 674.0000013 magnetization 40.3698962 augmentation part 200.6740657 magnetization 25.9699508 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.884964 electrons x Angstroem Tr[quadrupol] -14465.745495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022911 eV added-field ion interaction 55.096247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88266E+00 rms(broyden)= 0.88266E+00 rms(prec ) = 0.11027E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7527 2.1768 2.1768 1.0376 1.0376 1.1111 0.5782 0.5782 0.6336 0.4192 0.4192 0.1354 0.2999 0.2655 0.2313 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.72560699 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403737.12939883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.75073961 PAW double counting = 69199.40397198 -67579.17277317 entropy T*S EENTRO = -0.01193005 eigenvalues EBANDS = -2640.78334392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.85760903 eV energy without entropy = -370.84567898 energy(sigma->0) = -370.85363235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12060 total energy-change (2. order) :-0.1522637E+01 (-0.1258661E+00) number of electron 674.0000013 magnetization 37.7939610 augmentation part 200.5395660 magnetization 24.3321413 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.664103 electrons x Angstroem Tr[quadrupol] -14467.874159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012902 eV added-field ion interaction 39.364433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80899E+00 rms(broyden)= 0.80898E+00 rms(prec ) = 0.99521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7741 2.4682 2.4682 1.1835 1.1835 0.8241 0.8241 0.5921 0.5921 0.4492 0.4492 0.1354 0.3153 0.2695 0.2429 0.1908 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.00380131 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403797.05829249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.04027445 PAW double counting = 69060.58446786 -67439.03662359 entropy T*S EENTRO = -0.02080957 eigenvalues EBANDS = -2567.25258208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.38024574 eV energy without entropy = -372.35943618 energy(sigma->0) = -372.37330922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11620 total energy-change (2. order) :-0.1965116E+01 (-0.7219856E-01) number of electron 674.0000013 magnetization 35.9455100 augmentation part 200.4311016 magnetization 23.5191642 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.442237 electrons x Angstroem Tr[quadrupol] -14470.067609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005721 eV added-field ion interaction 24.893960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67428E+00 rms(broyden)= 0.67427E+00 rms(prec ) = 0.83712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7793 2.5267 2.5267 1.2709 1.2709 0.8588 0.8588 0.6087 0.6087 0.4938 0.4938 0.3908 0.1354 0.3030 0.2850 0.2340 0.1899 0.1927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.54050962 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403851.66740084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.74395630 PAW double counting = 68948.73532945 -67326.41407064 entropy T*S EENTRO = -0.02457194 eigenvalues EBANDS = -2499.61863198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.34536169 eV energy without entropy = -374.32078975 energy(sigma->0) = -374.33717104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10977 total energy-change (2. order) :-0.2328265E+01 (-0.2649877E-01) number of electron 674.0000013 magnetization 32.4731210 augmentation part 200.3671861 magnetization 20.7697371 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.262992 electrons x Angstroem Tr[quadrupol] -14471.860643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002023 eV added-field ion interaction 14.019425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66235E+00 rms(broyden)= 0.66234E+00 rms(prec ) = 0.83080E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8107 2.7672 2.7672 1.4316 1.4316 0.8696 0.8696 0.6230 0.6230 0.5569 0.5569 0.3766 0.3766 0.1354 0.3177 0.2708 0.2373 0.1910 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.66967218 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403889.02830821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.84010810 PAW double counting = 68903.50536520 -67281.16426785 entropy T*S EENTRO = -0.02222019 eigenvalues EBANDS = -2451.83349447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.67362690 eV energy without entropy = -376.65140670 energy(sigma->0) = -376.66622016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12366 total energy-change (2. order) :-0.2655654E+01 (-0.7380787E-01) number of electron 674.0000013 magnetization 29.8995203 augmentation part 200.1784819 magnetization 19.6973427 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.105162 electrons x Angstroem Tr[quadrupol] -14475.744410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000324 eV added-field ion interaction -5.292169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66225E+00 rms(broyden)= 0.66216E+00 rms(prec ) = 0.82327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8147 2.9377 2.9377 1.4957 1.4957 0.8429 0.8429 0.6113 0.6113 0.6512 0.6512 0.4201 0.4201 0.1354 0.3214 0.2705 0.2413 0.2102 0.1909 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.35977883 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403965.43762889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.89819818 PAW double counting = 68794.25047823 -67171.59723415 entropy T*S EENTRO = -0.01716503 eigenvalues EBANDS = -2357.14522661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.32928110 eV energy without entropy = -379.31211607 energy(sigma->0) = -379.32355942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11637 total energy-change (2. order) :-0.1090417E+01 (-0.3406310E-01) number of electron 674.0000013 magnetization 29.8411183 augmentation part 199.9056995 magnetization 21.2171820 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.268786 electrons x Angstroem Tr[quadrupol] -14477.479001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002114 eV added-field ion interaction -23.149710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86956E+00 rms(broyden)= 0.86885E+00 rms(prec ) = 0.10269E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7937 3.0236 3.0236 1.5138 1.5138 0.8828 0.8828 0.6114 0.6114 0.6291 0.6291 0.4310 0.4310 0.1354 0.3173 0.2711 0.2448 0.2254 0.1911 0.1911 0.1136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.50044722 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404005.80794560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.22637263 PAW double counting = 68727.05735842 -67104.33858064 entropy T*S EENTRO = -0.02569445 eigenvalues EBANDS = -2299.39117387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.41969794 eV energy without entropy = -380.39400348 energy(sigma->0) = -380.41113312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10518 total energy-change (2. order) : 0.3475422E+00 (-0.4080598E-02) number of electron 674.0000013 magnetization 29.9160784 augmentation part 199.8831035 magnetization 21.2906322 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.274309 electrons x Angstroem Tr[quadrupol] -14477.604397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002201 eV added-field ion interaction -28.535979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87621E+00 rms(broyden)= 0.87618E+00 rms(prec ) = 0.10108E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7832 3.0449 3.0449 1.5144 1.5144 0.8996 0.8996 0.6080 0.6080 0.6377 0.6377 0.4246 0.4405 0.4405 0.3166 0.1354 0.2688 0.2529 0.2293 0.1912 0.1912 0.1464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.11409066 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404015.03111575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.60517215 PAW double counting = 68720.45182963 -67097.67229041 entropy T*S EENTRO = -0.02576895 eigenvalues EBANDS = -2284.87359137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.07215570 eV energy without entropy = -380.04638675 energy(sigma->0) = -380.06356605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10603 total energy-change (2. order) : 0.1306650E-01 (-0.3653528E-02) number of electron 674.0000013 magnetization 28.0078837 augmentation part 199.8548830 magnetization 19.4418228 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.296268 electrons x Angstroem Tr[quadrupol] -14477.677082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002568 eV added-field ion interaction -33.472265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91240E+00 rms(broyden)= 0.91240E+00 rms(prec ) = 0.10447E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8073 3.8857 2.5684 1.5573 1.5573 0.8871 0.8871 0.6203 0.6203 0.6103 0.6103 0.6390 0.6390 0.4439 0.4439 0.1354 0.3157 0.2703 0.2703 0.2340 0.1917 0.1906 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.17743806 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404024.58965595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.65502281 PAW double counting = 68712.93866404 -67090.23000856 entropy T*S EENTRO = -0.02635956 eigenvalues EBANDS = -2270.34370837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.05908920 eV energy without entropy = -380.03272963 energy(sigma->0) = -380.05030268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13634 total energy-change (2. order) :-0.4309789E+00 (-0.2529675E-01) number of electron 674.0000013 magnetization 25.0382959 augmentation part 200.1696666 magnetization 16.5188310 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.266092 electrons x Angstroem Tr[quadrupol] -14478.305369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002071 eV added-field ion interaction -30.856868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54332E+00 rms(broyden)= 0.54195E+00 rms(prec ) = 0.60428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8146 4.2417 2.5265 1.6649 1.6649 0.9429 0.9429 0.6401 0.6401 0.6581 0.6581 0.6083 0.6083 0.4492 0.4492 0.1354 0.3213 0.2860 0.2860 0.2331 0.2231 0.1906 0.1906 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.79333162 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404024.71818747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.29733606 PAW double counting = 68731.35570011 -67108.41034027 entropy T*S EENTRO = -0.02019110 eigenvalues EBANDS = -2273.14723541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.49006813 eV energy without entropy = -380.46987703 energy(sigma->0) = -380.48333776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14320 total energy-change (2. order) :-0.2340392E+01 (-0.3655017E-01) number of electron 674.0000013 magnetization 23.6852579 augmentation part 200.1792751 magnetization 16.4887215 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.500447 electrons x Angstroem Tr[quadrupol] -14481.391484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007327 eV added-field ion interaction -32.650032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55231E+00 rms(broyden)= 0.55218E+00 rms(prec ) = 0.61993E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7822 4.2385 2.5170 1.6544 1.6544 0.9395 0.9395 0.6388 0.6388 0.6595 0.6595 0.6081 0.6081 0.4506 0.4506 0.1354 0.3211 0.2873 0.2873 0.2325 0.2283 0.1906 0.1906 0.1762 0.0665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.99491249 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404055.26118263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.43202448 PAW double counting = 68730.33582501 -67107.53440241 entropy T*S EENTRO = -0.02143568 eigenvalues EBANDS = -2241.13571940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83045980 eV energy without entropy = -382.80902412 energy(sigma->0) = -382.82331457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12053 total energy-change (2. order) :-0.7755131E+00 (-0.7382857E-02) number of electron 674.0000013 magnetization 23.5262998 augmentation part 200.1700576 magnetization 16.9675555 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.545301 electrons x Angstroem Tr[quadrupol] -14481.926746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008699 eV added-field ion interaction -48.592151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52017E+00 rms(broyden)= 0.52016E+00 rms(prec ) = 0.55232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7655 4.2381 2.5098 1.6668 1.6668 0.9378 0.9378 0.6449 0.6449 0.6561 0.6561 0.6092 0.6092 0.4489 0.4489 0.2059 0.2059 0.3193 0.2869 0.2869 0.1354 0.2321 0.2298 0.1906 0.1906 0.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.05142098 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404074.30022371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.83786389 PAW double counting = 68712.34895932 -67089.54930093 entropy T*S EENTRO = -0.02656985 eigenvalues EBANDS = -2206.32764091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60597286 eV energy without entropy = -383.57940301 energy(sigma->0) = -383.59711625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10671 total energy-change (2. order) :-0.1139535E+00 (-0.3995310E-03) number of electron 674.0000013 magnetization 24.4958976 augmentation part 200.1746980 magnetization 18.0293443 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.529725 electrons x Angstroem Tr[quadrupol] -14481.678669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008209 eV added-field ion interaction -53.526163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51931E+00 rms(broyden)= 0.51931E+00 rms(prec ) = 0.54795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7966 4.4055 2.5515 1.6522 1.6522 1.1072 0.9481 0.9481 0.6195 0.6195 0.6769 0.6769 0.6015 0.6015 0.4295 0.4295 0.3832 0.3832 0.1354 0.3183 0.2770 0.2770 0.2342 0.2237 0.1907 0.1907 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.11789865 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404075.01143408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.72675487 PAW double counting = 68713.14434175 -67090.37535163 entropy T*S EENTRO = -0.02702346 eigenvalues EBANDS = -2200.65463078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71992634 eV energy without entropy = -383.69290288 energy(sigma->0) = -383.71091852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12781 total energy-change (2. order) : 0.3921274E+00 (-0.2669464E-02) number of electron 674.0000013 magnetization 26.8448756 augmentation part 200.1646500 magnetization 19.8214113 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.574506 electrons x Angstroem Tr[quadrupol] -14483.056563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009656 eV added-field ion interaction -34.053577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55296E+00 rms(broyden)= 0.55296E+00 rms(prec ) = 0.57745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8634 4.5398 2.8671 2.5597 1.7032 1.7032 1.0017 1.0017 0.6044 0.6044 0.7538 0.7538 0.6009 0.6009 0.5173 0.5173 0.4268 0.3951 0.3097 0.1354 0.2672 0.2672 0.2339 0.2263 0.1906 0.1906 0.1787 0.1620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.58903763 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404079.44804407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.20038490 PAW double counting = 68697.90008871 -67074.84068697 entropy T*S EENTRO = -0.02799112 eigenvalues EBANDS = -2216.06010637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32779894 eV energy without entropy = -383.29980782 energy(sigma->0) = -383.31846856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15896 total energy-change (2. order) : 0.6381684E-01 (-0.1326565E-01) number of electron 674.0000013 magnetization 19.9949343 augmentation part 200.2882773 magnetization 12.2377467 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.306198 electrons x Angstroem Tr[quadrupol] -14482.579035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002743 eV added-field ion interaction -26.371946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89818E+00 rms(broyden)= 0.89814E+00 rms(prec ) = 0.11122E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8185 5.2037 2.5202 1.6938 1.6938 1.4349 0.9967 0.9967 0.6080 0.6080 0.7324 0.7324 0.6024 0.6024 0.4360 0.5254 0.5254 0.4419 0.3845 0.1354 0.3101 0.2713 0.2713 0.2343 0.2314 0.1907 0.1907 0.1788 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.27758159 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404077.03378401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.74182692 PAW double counting = 68714.51860813 -67091.32761548 entropy T*S EENTRO = -0.01558744 eigenvalues EBANDS = -2226.78453015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26398210 eV energy without entropy = -383.24839466 energy(sigma->0) = -383.25878628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16707 total energy-change (2. order) : 0.1238250E+01 (-0.6915606E-01) number of electron 674.0000013 magnetization 14.6122007 augmentation part 200.2687278 magnetization 9.8666795 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.634138 electrons x Angstroem Tr[quadrupol] -14485.110678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011764 eV added-field ion interaction -58.400542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87467E+00 rms(broyden)= 0.87467E+00 rms(prec ) = 0.10327E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8606 5.9959 2.4036 1.7288 1.7288 1.4986 1.4986 0.9735 0.9735 0.6031 0.6031 0.7312 0.7312 0.6017 0.6017 0.5293 0.5293 0.4291 0.3899 0.1354 0.3079 0.2725 0.2474 0.2474 0.2430 0.2329 0.1908 0.1908 0.1786 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.23996421 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404120.66818268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.25199070 PAW double counting = 68619.38533457 -66996.01953021 entropy T*S EENTRO = -0.02304284 eigenvalues EBANDS = -2151.55178423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.02573212 eV energy without entropy = -382.00268928 energy(sigma->0) = -382.01805118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16235 total energy-change (2. order) :-0.1686158E+01 (-0.3122332E-01) number of electron 674.0000013 magnetization 10.8600850 augmentation part 200.2015226 magnetization 7.5805133 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.846446 electrons x Angstroem Tr[quadrupol] -14487.693416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020960 eV added-field ion interaction -80.478308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87650E+00 rms(broyden)= 0.87649E+00 rms(prec ) = 0.10720E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9083 7.2603 2.2753 1.8916 1.8916 1.7730 1.7730 0.9512 0.9512 0.5987 0.5987 0.7151 0.7151 0.6001 0.6001 0.5157 0.5157 0.4450 0.3629 0.3201 0.3201 0.1354 0.3128 0.2691 0.2691 0.2339 0.2327 0.1907 0.1907 0.1784 0.1618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1273.15300292 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404163.72750462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.95510043 PAW double counting = 68565.90474319 -66942.63893859 entropy T*S EENTRO = 0.01422378 eigenvalues EBANDS = -2086.73203520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71188973 eV energy without entropy = -383.72611352 energy(sigma->0) = -383.71663100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15088 total energy-change (2. order) :-0.1527886E+01 (-0.1029997E-01) number of electron 674.0000013 magnetization 5.2375699 augmentation part 199.8901209 magnetization 3.2821151 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -1.015230 electrons x Angstroem Tr[quadrupol] -14489.062526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030153 eV added-field ion interaction -93.496866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81669E+00 rms(broyden)= 0.81590E+00 rms(prec ) = 0.92156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0085 10.6199 2.3259 2.1361 2.1361 1.6008 1.6008 0.9313 0.9313 0.6033 0.6033 0.6847 0.6083 0.6083 0.6246 0.6246 0.4748 0.4748 0.4641 0.4641 0.3529 0.3159 0.1354 0.2721 0.2721 0.2352 0.2332 0.2111 0.1908 0.1908 0.1780 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1260.12525196 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404180.49990332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.36746998 PAW double counting = 68555.62907469 -66932.77155876 entropy T*S EENTRO = 0.01748824 eigenvalues EBANDS = -2056.46711644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.23977531 eV energy without entropy = -385.25726355 energy(sigma->0) = -385.24560472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16356 total energy-change (2. order) :-0.1674130E+01 (-0.2283386E-01) number of electron 674.0000013 magnetization 2.5381438 augmentation part 200.3525124 magnetization 1.3777787 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -1.204201 electrons x Angstroem Tr[quadrupol] -14490.659664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042422 eV added-field ion interaction -107.307158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72457E+00 rms(broyden)= 0.72406E+00 rms(prec ) = 0.80756E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0620 12.9322 2.3195 2.3195 2.2773 1.4272 1.4272 0.9235 0.9235 0.6030 0.6030 0.5809 0.5809 0.6098 0.6098 0.6752 0.5933 0.5933 0.4832 0.4832 0.3718 0.3094 0.1354 0.2767 0.2649 0.2649 0.2355 0.2301 0.2096 0.1908 0.1908 0.1780 0.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1246.30269079 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404182.21140169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.82217872 PAW double counting = 68509.89701288 -66887.32125704 entropy T*S EENTRO = -0.00917994 eigenvalues EBANDS = -2040.75346740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.91390532 eV energy without entropy = -386.90472538 energy(sigma->0) = -386.91084534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15715 total energy-change (2. order) :-0.1167658E+01 (-0.1841706E-01) number of electron 674.0000013 magnetization 2.2465458 augmentation part 200.2631898 magnetization 1.9600539 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -1.323294 electrons x Angstroem Tr[quadrupol] -14492.220638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.051228 eV added-field ion interaction -110.023279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70038E+00 rms(broyden)= 0.70034E+00 rms(prec ) = 0.78426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0768 13.9112 2.4327 2.4327 2.1908 1.3240 1.3240 0.8238 0.8238 0.8846 0.8846 0.6013 0.6013 0.6002 0.6002 0.6029 0.6029 0.5727 0.5727 0.4123 0.4123 0.1354 0.3044 0.3044 0.2946 0.2848 0.2426 0.2340 0.2279 0.1907 0.1907 0.1792 0.1757 0.1603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1243.57776329 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404190.81944926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.81684742 PAW double counting = 68534.73445133 -66912.53789863 entropy T*S EENTRO = -0.00671817 eigenvalues EBANDS = -2029.20607722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.08156290 eV energy without entropy = -388.07484473 energy(sigma->0) = -388.07932351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15536 total energy-change (2. order) :-0.1077121E+01 (-0.5586319E-01) number of electron 674.0000013 magnetization 4.9819580 augmentation part 199.9738192 magnetization 4.7285948 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -1.326491 electrons x Angstroem Tr[quadrupol] -14492.394192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.051476 eV added-field ion interaction -106.331318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65268E+00 rms(broyden)= 0.65219E+00 rms(prec ) = 0.71668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0858 13.8491 2.5808 2.5808 2.1492 1.3171 1.3171 1.2504 1.2504 0.8516 0.8516 0.5998 0.5998 0.5960 0.5960 0.6182 0.6182 0.5835 0.5103 0.5103 0.4044 0.4044 0.3154 0.3154 0.1354 0.2720 0.2525 0.2363 0.2363 0.2240 0.1908 0.1908 0.1782 0.1609 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1247.26947628 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404184.97626988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.74131457 PAW double counting = 68623.84568535 -67002.35759736 entropy T*S EENTRO = 0.00789841 eigenvalues EBANDS = -2038.04870996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.15868425 eV energy without entropy = -389.16658266 energy(sigma->0) = -389.16131705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16540 total energy-change (2. order) :-0.3767672E+00 (-0.6333996E-01) number of electron 674.0000013 magnetization 5.4707443 augmentation part 200.0963866 magnetization 4.3072892 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -1.088310 electrons x Angstroem Tr[quadrupol] -14490.124401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034650 eV added-field ion interaction -83.991691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38143E+00 rms(broyden)= 0.38137E+00 rms(prec ) = 0.42448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1306 15.2495 2.7675 2.7675 2.2196 1.3839 1.3839 1.2652 1.2652 0.8995 0.8995 0.5998 0.5998 0.5962 0.5962 0.6587 0.6587 0.4970 0.4970 0.5134 0.5134 0.4720 0.3729 0.3179 0.3179 0.1354 0.2743 0.2743 0.2354 0.2354 0.2183 0.1908 0.1908 0.1781 0.1606 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1269.62593022 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404124.51161304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.79915500 PAW double counting = 68721.34202102 -67100.73947985 entropy T*S EENTRO = 0.00039614 eigenvalues EBANDS = -2119.41137924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.53545141 eV energy without entropy = -389.53584755 energy(sigma->0) = -389.53558345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16292 total energy-change (2. order) :-0.1005842E+01 (-0.3103231E+00) number of electron 674.0000013 magnetization 4.5749807 augmentation part 200.4674213 magnetization 2.9227128 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.923154 electrons x Angstroem Tr[quadrupol] -14489.416136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024931 eV added-field ion interaction -65.736863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41937E+00 rms(broyden)= 0.41843E+00 rms(prec ) = 0.50446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1471 16.3405 2.9050 2.9050 2.1479 1.3872 1.3872 1.2365 1.2365 0.9580 0.9580 0.5998 0.5998 0.6265 0.6265 0.5754 0.5754 0.5533 0.5533 0.5651 0.5651 0.4249 0.3793 0.1354 0.3113 0.3113 0.3134 0.2720 0.2720 0.2351 0.2351 0.2189 0.1908 0.1908 0.1781 0.1607 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.89047664 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404081.70484969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.94706403 PAW double counting = 68731.29103976 -67111.14344873 entropy T*S EENTRO = -0.00180213 eigenvalues EBANDS = -2180.17929194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.54129371 eV energy without entropy = -390.53949158 energy(sigma->0) = -390.54069300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14333 total energy-change (2. order) :-0.1440414E-01 (-0.2814102E-01) number of electron 674.0000013 magnetization 3.6192085 augmentation part 200.2420641 magnetization 2.7905134 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.898621 electrons x Angstroem Tr[quadrupol] -14489.252535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023624 eV added-field ion interaction -61.308789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30507E+00 rms(broyden)= 0.30449E+00 rms(prec ) = 0.34916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1409 16.8917 2.9396 2.9396 2.1161 1.3780 1.3780 1.2292 1.2292 0.9874 0.9874 0.5999 0.5999 0.6396 0.6396 0.5771 0.5771 0.5695 0.5695 0.5274 0.5274 0.4702 0.3425 0.3425 0.3474 0.3194 0.1354 0.2730 0.2540 0.2540 0.2357 0.2336 0.2158 0.1908 0.1908 0.1781 0.1606 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.31985753 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404063.36415238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.69823466 PAW double counting = 68751.54095769 -67131.77624326 entropy T*S EENTRO = 0.00157121 eigenvalues EBANDS = -2202.33544166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.55569785 eV energy without entropy = -390.55726907 energy(sigma->0) = -390.55622159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12438 total energy-change (2. order) :-0.4528353E+00 (-0.4817624E-02) number of electron 674.0000013 magnetization 3.3024175 augmentation part 200.2873726 magnetization 2.7373810 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.886360 electrons x Angstroem Tr[quadrupol] -14489.058872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022984 eV added-field ion interaction -60.472266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27315E+00 rms(broyden)= 0.27312E+00 rms(prec ) = 0.30850E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1190 16.9576 2.9464 2.9464 2.1160 1.3812 1.3812 1.2288 1.2288 0.9885 0.9885 0.5999 0.5999 0.6202 0.6202 0.5701 0.5701 0.5644 0.5644 0.5298 0.5298 0.4643 0.3153 0.3153 0.3606 0.1354 0.3153 0.2908 0.2908 0.2774 0.2502 0.2347 0.2347 0.2177 0.1908 0.1908 0.1781 0.1607 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.15702166 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404049.58021126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.15089613 PAW double counting = 68744.12106728 -67124.49674454 entropy T*S EENTRO = 0.00035974 eigenvalues EBANDS = -2216.72044049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.00853312 eV energy without entropy = -391.00889287 energy(sigma->0) = -391.00865304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11163 total energy-change (2. order) :-0.2066681E+00 (-0.9950165E-03) number of electron 674.0000013 magnetization 3.0524028 augmentation part 200.3098791 magnetization 2.6079986 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.871935 electrons x Angstroem Tr[quadrupol] -14488.895731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022242 eV added-field ion interaction -59.488129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27034E+00 rms(broyden)= 0.27033E+00 rms(prec ) = 0.30784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1190 17.0604 2.9762 2.9762 2.1057 1.4099 1.4099 1.2323 1.2323 0.9504 0.9504 0.7297 0.7297 0.6003 0.6003 0.5977 0.5977 0.6127 0.6127 0.5506 0.5506 0.5039 0.5039 0.4004 0.4004 0.1354 0.3068 0.3021 0.3021 0.2738 0.2738 0.2350 0.2350 0.2187 0.1908 0.1908 0.1607 0.1658 0.1783 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.14190000 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404042.17294555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.91260102 PAW double counting = 68739.11366084 -67119.50609224 entropy T*S EENTRO = 0.00035544 eigenvalues EBANDS = -2225.06419906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.21520119 eV energy without entropy = -391.21555663 energy(sigma->0) = -391.21531967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11942 total energy-change (2. order) :-0.1172700E+00 (-0.1799477E-02) number of electron 674.0000013 magnetization 2.4495346 augmentation part 200.3238245 magnetization 2.1132670 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.835053 electrons x Angstroem Tr[quadrupol] -14488.474919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020400 eV added-field ion interaction -56.971828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26778E+00 rms(broyden)= 0.26777E+00 rms(prec ) = 0.31115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 17.6128 3.1191 3.1191 2.0418 1.5610 1.5610 1.2600 1.2600 1.1367 1.1367 0.8814 0.8814 0.6000 0.6000 0.6791 0.6791 0.5905 0.5905 0.5957 0.5957 0.5256 0.5256 0.3911 0.3871 0.3454 0.3454 0.3183 0.1354 0.2687 0.2687 0.2656 0.2349 0.2349 0.2182 0.1908 0.1908 0.1781 0.1607 0.1649 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.66004265 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -404029.07489000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.74930554 PAW double counting = 68738.86716452 -67119.26197810 entropy T*S EENTRO = 0.00133449 eigenvalues EBANDS = -2240.63296865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.33247120 eV energy without entropy = -391.33380569 energy(sigma->0) = -391.33291603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14804 total energy-change (2. order) :-0.2581844E+00 (-0.1041923E-01) number of electron 674.0000013 magnetization 1.3782095 augmentation part 200.3557854 magnetization 1.1920968 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.712389 electrons x Angstroem Tr[quadrupol] -14486.667897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014847 eV added-field ion interaction -48.603040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17360E+00 rms(broyden)= 0.17352E+00 rms(prec ) = 0.20045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2212 20.0187 3.3817 3.3817 2.1057 1.5498 1.5498 1.3571 1.3571 1.2423 1.2423 0.6000 0.6000 0.8175 0.8175 0.8167 0.8167 0.5910 0.5910 0.6570 0.5744 0.5744 0.5182 0.5182 0.3774 0.3774 0.3342 0.3160 0.3160 0.1354 0.2749 0.2749 0.2473 0.2346 0.2346 0.2186 0.1908 0.1908 0.1781 0.1607 0.1661 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.03438446 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403981.82667417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.26247413 PAW double counting = 68747.12153901 -67127.58714068 entropy T*S EENTRO = 0.00135928 eigenvalues EBANDS = -2295.95611594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.59065555 eV energy without entropy = -391.59201483 energy(sigma->0) = -391.59110865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15373 total energy-change (2. order) :-0.6710115E+00 (-0.1200155E-01) number of electron 674.0000013 magnetization 0.9211909 augmentation part 200.4748693 magnetization 1.0667583 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.568685 electrons x Angstroem Tr[quadrupol] -14484.736570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009461 eV added-field ion interaction -35.405293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14933E+00 rms(broyden)= 0.14894E+00 rms(prec ) = 0.16991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2209 20.6811 3.4238 3.4238 2.0738 1.5914 1.5914 1.3531 1.3531 1.2628 1.2628 0.8737 0.8737 0.8244 0.8244 0.6000 0.6000 0.5910 0.5910 0.6291 0.6291 0.5216 0.5216 0.4579 0.4579 0.3515 0.3515 0.3165 0.3165 0.1354 0.2788 0.2788 0.2669 0.2347 0.2347 0.2336 0.2182 0.1908 0.1908 0.1781 0.1607 0.1660 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.23751707 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403923.92201683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.34858744 PAW double counting = 68736.94140243 -67117.44633743 entropy T*S EENTRO = 0.00118349 eigenvalues EBANDS = -2366.78152163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.26166710 eV energy without entropy = -392.26285059 energy(sigma->0) = -392.26206159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12910 total energy-change (2. order) :-0.2555770E+00 (-0.2136196E-02) number of electron 674.0000013 magnetization 0.9147728 augmentation part 200.5591569 magnetization 1.4043555 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.525387 electrons x Angstroem Tr[quadrupol] -14484.373678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008075 eV added-field ion interaction -31.142069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22122E+00 rms(broyden)= 0.22093E+00 rms(prec ) = 0.26953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1968 20.7926 3.4170 3.4170 2.1006 1.5642 1.5642 1.3690 1.3690 1.2599 1.2599 0.8701 0.8701 0.8212 0.8212 0.6000 0.6000 0.5911 0.5911 0.6273 0.6273 0.5214 0.5214 0.5008 0.4354 0.0692 0.3531 0.3531 0.1354 0.3199 0.3199 0.2771 0.2771 0.2724 0.2361 0.2361 0.2334 0.2184 0.1908 0.1908 0.1781 0.1607 0.1660 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.50212674 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403910.12774840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.05590547 PAW double counting = 68742.93469738 -67123.48263010 entropy T*S EENTRO = -0.00405710 eigenvalues EBANDS = -2384.75505640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.51724405 eV energy without entropy = -392.51318695 energy(sigma->0) = -392.51589169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10612 total energy-change (2. order) : 0.1423558E+00 (-0.1397943E-03) number of electron 674.0000013 magnetization 0.9605985 augmentation part 200.5546378 magnetization 1.4377298 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.526976 electrons x Angstroem Tr[quadrupol] -14484.384010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008124 eV added-field ion interaction -31.236258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21733E+00 rms(broyden)= 0.21732E+00 rms(prec ) = 0.26500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1887 20.9620 3.4310 3.4310 2.0525 1.5265 1.5265 1.4123 1.4123 1.2580 1.2580 0.9075 0.9075 0.8173 0.8173 0.6000 0.6000 0.3799 0.5913 0.5913 0.6195 0.6195 0.5208 0.5208 0.4608 0.4608 0.3389 0.3389 0.3418 0.3418 0.1354 0.3040 0.2876 0.2740 0.2740 0.2409 0.2367 0.2329 0.2187 0.1908 0.1908 0.1781 0.1607 0.1660 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.40788839 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403910.40184421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.19748651 PAW double counting = 68741.69960906 -67122.24268604 entropy T*S EENTRO = -0.00392457 eigenvalues EBANDS = -2384.39093574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.37488825 eV energy without entropy = -392.37096368 energy(sigma->0) = -392.37358006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11174 total energy-change (2. order) : 0.1332504E-01 (-0.4469890E-03) number of electron 674.0000013 magnetization 1.8468986 augmentation part 200.5196173 magnetization 2.1371488 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.526326 electrons x Angstroem Tr[quadrupol] -14484.323939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008104 eV added-field ion interaction -31.197743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18245E+00 rms(broyden)= 0.18237E+00 rms(prec ) = 0.22456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2001 21.1485 3.1024 3.1024 1.4383 1.4383 1.5138 1.5138 0.7222 1.1376 1.1376 0.6050 0.6050 0.8189 0.8189 0.6461 0.6461 0.6244 0.6244 0.5113 0.5113 0.5500 0.5500 0.1126 0.3582 0.3315 0.3315 0.3167 0.2951 0.2721 0.1587 0.1639 0.1659 0.1795 0.1908 0.1908 0.2447 0.2295 0.2295 0.2285 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.44642402 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403909.64531705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.20964884 PAW double counting = 68740.57065723 -67121.11227659 entropy T*S EENTRO = -0.00080261 eigenvalues EBANDS = -2385.18941541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.36156321 eV energy without entropy = -392.36076061 energy(sigma->0) = -392.36129568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15243 total energy-change (2. order) :-0.1589764E+00 (-0.3134731E-02) number of electron 674.0000013 magnetization 1.6001438 augmentation part 200.6099797 magnetization 1.4255958 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.363949 electrons x Angstroem Tr[quadrupol] -14482.189060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003875 eV added-field ion interaction -20.487034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20027E+00 rms(broyden)= 0.19990E+00 rms(prec ) = 0.23135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1869 21.4834 3.0918 3.0918 1.4549 1.4549 1.5682 1.5682 0.8046 1.1043 1.1043 0.5881 0.5881 0.8055 0.8055 0.6700 0.6700 0.6275 0.6275 0.5499 0.5499 0.5120 0.5120 0.1052 0.3582 0.3330 0.3330 0.3120 0.2948 0.2626 0.2626 0.1612 0.1612 0.1664 0.1751 0.1977 0.1903 0.1907 0.2299 0.2299 0.2298 0.2350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.16136181 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403860.34132531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.80816421 PAW double counting = 68749.65223170 -67130.40532634 entropy T*S EENTRO = -0.00084571 eigenvalues EBANDS = -2444.75431837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.52053966 eV energy without entropy = -392.51969395 energy(sigma->0) = -392.52025776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12623 total energy-change (2. order) :-0.1569900E+00 (-0.9706020E-03) number of electron 674.0000013 magnetization 1.5853478 augmentation part 200.6103476 magnetization 1.2232462 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.365723 electrons x Angstroem Tr[quadrupol] -14482.096964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003913 eV added-field ion interaction -20.586895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19421E+00 rms(broyden)= 0.19389E+00 rms(prec ) = 0.21987E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1636 21.4801 3.0969 3.0969 1.4516 1.4516 1.5769 1.5769 0.8202 1.0861 1.0861 0.6036 0.6036 0.8016 0.8016 0.6564 0.6564 0.6272 0.6272 0.5501 0.5501 0.5141 0.5141 0.1070 0.2185 0.2185 0.3588 0.3292 0.3292 0.3123 0.2938 0.1588 0.1625 0.1663 0.1772 0.1907 0.1907 0.2597 0.2293 0.2293 0.2301 0.2370 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.06146311 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403856.59278616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.62382594 PAW double counting = 68739.12363832 -67119.90420601 entropy T*S EENTRO = -0.00417860 eigenvalues EBANDS = -2448.34480467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.67752971 eV energy without entropy = -392.67335111 energy(sigma->0) = -392.67613684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4163117E-01 (-0.1731319E-03) number of electron 674.0000013 magnetization 1.6207302 augmentation part 200.5769806 magnetization 1.2414334 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.372140 electrons x Angstroem Tr[quadrupol] -14482.131938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004051 eV added-field ion interaction -20.948124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16724E+00 rms(broyden)= 0.16717E+00 rms(prec ) = 0.18626E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1413 21.4653 3.1071 3.1071 1.5778 1.5778 1.4546 1.4546 0.8357 1.0867 1.0867 0.8019 0.8019 0.6003 0.6003 0.6071 0.6071 0.6195 0.6195 0.5527 0.5527 0.5117 0.5117 0.2687 0.2687 0.0853 0.3592 0.3287 0.3287 0.3125 0.2935 0.1619 0.1619 0.1663 0.1802 0.1970 0.1907 0.1907 0.2574 0.2574 0.2302 0.2302 0.2300 0.2357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.70009520 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403857.85386430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.57200606 PAW double counting = 68737.47402249 -67118.26223698 entropy T*S EENTRO = -0.00416035 eigenvalues EBANDS = -2446.70454135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.71916088 eV energy without entropy = -392.71500053 energy(sigma->0) = -392.71777410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11451 total energy-change (2. order) :-0.7567248E-01 (-0.1367244E-03) number of electron 674.0000013 magnetization 1.1507033 augmentation part 200.5351211 magnetization 0.8024074 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.375369 electrons x Angstroem Tr[quadrupol] -14482.080030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004122 eV added-field ion interaction -21.129907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13449E+00 rms(broyden)= 0.13446E+00 rms(prec ) = 0.14714E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1566 21.7080 3.1319 3.1319 1.6067 1.6067 1.4408 1.4408 0.8711 1.1257 1.1257 0.6094 0.6094 0.6909 0.6909 0.7962 0.7962 0.6264 0.6264 0.6281 0.6281 0.5567 0.5567 0.5038 0.5038 0.1222 0.3472 0.3472 0.3581 0.3215 0.3215 0.3000 0.2825 0.1579 0.1644 0.1661 0.1810 0.1908 0.1908 0.2297 0.2297 0.2590 0.2301 0.2362 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.51824161 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403858.77516040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.50230575 PAW double counting = 68738.96264975 -67119.74030019 entropy T*S EENTRO = -0.00238192 eigenvalues EBANDS = -2445.61970631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.79483336 eV energy without entropy = -392.79245144 energy(sigma->0) = -392.79403939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14165 total energy-change (2. order) :-0.1518078E+00 (-0.6915594E-03) number of electron 674.0000013 magnetization 0.3111250 augmentation part 200.5087027 magnetization 0.1100149 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.378989 electrons x Angstroem Tr[quadrupol] -14481.804923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004202 eV added-field ion interaction -21.333640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10967E+00 rms(broyden)= 0.10964E+00 rms(prec ) = 0.11532E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9207 11.7258 2.4978 1.8671 1.8671 1.6809 1.6809 0.8053 1.0102 1.0102 0.9064 0.9064 0.7702 0.7702 0.5395 0.5395 0.6532 0.6532 0.6315 0.6315 0.4907 0.3979 0.3979 0.4112 0.4112 0.0902 0.3237 0.3178 0.3019 0.1593 0.1660 0.1642 0.1808 0.1910 0.2732 0.2386 0.2386 0.2208 0.2298 0.2375 0.2375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.31442895 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403853.75959456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.35549252 PAW double counting = 68737.99697144 -67118.77414783 entropy T*S EENTRO = 0.00009638 eigenvalues EBANDS = -2450.43940638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.94664113 eV energy without entropy = -392.94673751 energy(sigma->0) = -392.94667326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15571 total energy-change (2. order) :-0.1100762E+00 (-0.1647245E-02) number of electron 674.0000013 magnetization 0.2071451 augmentation part 200.4831019 magnetization 0.2151903 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.387762 electrons x Angstroem Tr[quadrupol] -14481.715498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004399 eV added-field ion interaction -20.670575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96448E-01 rms(broyden)= 0.96399E-01 rms(prec ) = 0.99452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9550 12.7099 2.4531 2.4531 2.5035 1.4557 1.4557 0.8116 1.0808 1.0808 0.9148 0.9148 0.7659 0.7659 0.5327 0.5327 0.6720 0.6720 0.5991 0.5991 0.5138 0.5138 0.4810 0.3961 0.3961 0.0871 0.3279 0.3279 0.3184 0.2835 0.2835 0.1593 0.1639 0.1660 0.1813 0.1907 0.2308 0.2308 0.2209 0.2380 0.2380 0.2330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.97729748 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403849.73459837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.23640220 PAW double counting = 68753.91262289 -67134.81108069 entropy T*S EENTRO = 0.00160458 eigenvalues EBANDS = -2454.99848374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.05671729 eV energy without entropy = -393.05832187 energy(sigma->0) = -393.05725215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14512 total energy-change (2. order) :-0.7659605E-01 (-0.8081311E-03) number of electron 674.0000013 magnetization 0.0006582 augmentation part 200.4528653 magnetization 0.0226100 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.369987 electrons x Angstroem Tr[quadrupol] -14481.139807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004005 eV added-field ion interaction -19.723042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90199E-01 rms(broyden)= 0.90155E-01 rms(prec ) = 0.91201E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9766 13.4941 2.6356 2.6356 2.4740 1.4922 1.4922 0.8100 1.0170 1.0170 0.9902 0.9902 0.7328 0.7328 0.8101 0.5254 0.5254 0.6924 0.6924 0.6086 0.6086 0.5060 0.5060 0.4011 0.4011 0.0874 0.3821 0.3346 0.3212 0.3000 0.1594 0.1638 0.1661 0.1814 0.1908 0.2748 0.2748 0.2198 0.2319 0.2319 0.2313 0.2379 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.92522431 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403841.33978704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.15239681 PAW double counting = 68758.99452723 -67139.86232348 entropy T*S EENTRO = -0.00020032 eigenvalues EBANDS = -2464.36266920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.13331334 eV energy without entropy = -393.13311302 energy(sigma->0) = -393.13324657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13860 total energy-change (2. order) :-0.4794053E-01 (-0.5829361E-03) number of electron 674.0000013 magnetization -0.2864066 augmentation part 200.4258516 magnetization -0.2100700 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.361269 electrons x Angstroem Tr[quadrupol] -14480.714274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003818 eV added-field ion interaction -19.258293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89541E-01 rms(broyden)= 0.89484E-01 rms(prec ) = 0.91984E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9904 14.1732 2.6753 2.6753 2.5360 1.5301 1.5301 0.8094 1.0082 1.0082 1.0366 1.0366 0.9443 0.7385 0.7385 0.5304 0.5304 0.6932 0.6932 0.6318 0.6318 0.5188 0.5188 0.0857 0.4301 0.4014 0.4014 0.3451 0.3230 0.3230 0.1593 0.1660 0.1638 0.2980 0.1814 0.1909 0.2200 0.2316 0.2316 0.2335 0.2357 0.2357 0.2710 0.2710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.39015935 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403835.51261974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.09926484 PAW double counting = 68770.16227984 -67151.02389478 entropy T*S EENTRO = -0.00100669 eigenvalues EBANDS = -2470.65495505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.18125388 eV energy without entropy = -393.18024719 energy(sigma->0) = -393.18091832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13312 total energy-change (2. order) :-0.4801970E-01 (-0.4341477E-03) number of electron 674.0000013 magnetization -0.2202722 augmentation part 200.4102831 magnetization -0.0704039 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.358454 electrons x Angstroem Tr[quadrupol] -14480.469593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003759 eV added-field ion interaction -19.108222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91584E-01 rms(broyden)= 0.91538E-01 rms(prec ) = 0.96704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9809 14.1681 2.6744 2.6744 2.5075 1.5581 1.5581 0.7887 1.0516 1.0516 1.0892 1.0892 0.7569 0.7569 0.5358 0.5358 0.7356 0.7356 0.6793 0.6793 0.6562 0.6562 0.4514 0.4514 0.0840 0.4019 0.4019 0.3988 0.3193 0.3193 0.3217 0.2965 0.1593 0.1661 0.1638 0.1814 0.1908 0.2763 0.2201 0.2318 0.2318 0.2483 0.2338 0.2338 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.54029021 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403831.28792639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.03299497 PAW double counting = 68777.36568116 -67158.24113607 entropy T*S EENTRO = -0.00081137 eigenvalues EBANDS = -2474.99788444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.22927358 eV energy without entropy = -393.22846221 energy(sigma->0) = -393.22900312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12078 total energy-change (2. order) :-0.2679573E-01 (-0.2224526E-03) number of electron 674.0000013 magnetization 0.0491443 augmentation part 200.3977697 magnetization 0.1994395 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.347143 electrons x Angstroem Tr[quadrupol] -14480.237155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003525 eV added-field ion interaction -18.505268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90727E-01 rms(broyden)= 0.90688E-01 rms(prec ) = 0.97520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8480 9.2496 2.3676 2.3676 1.6607 1.6607 0.6573 0.8843 0.8843 1.1779 1.1779 0.8497 0.8497 0.7473 0.7473 0.7118 0.7118 0.4539 0.4539 0.5256 0.5256 0.0727 0.4039 0.4039 0.3952 0.3952 0.3696 0.3423 0.1592 0.1641 0.1660 0.1780 0.2803 0.2803 0.2022 0.2147 0.2592 0.2359 0.2386 0.2495 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.14347787 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403827.75942286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.99097952 PAW double counting = 68780.67300680 -67161.53794897 entropy T*S EENTRO = -0.00071138 eigenvalues EBANDS = -2479.12496863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.25606932 eV energy without entropy = -393.25535793 energy(sigma->0) = -393.25583219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12190 total energy-change (2. order) :-0.1752883E-01 (-0.2476699E-03) number of electron 674.0000013 magnetization -0.0520449 augmentation part 200.3861811 magnetization 0.0598124 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.341971 electrons x Angstroem Tr[quadrupol] -14480.160916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003421 eV added-field ion interaction -18.229566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90079E-01 rms(broyden)= 0.90044E-01 rms(prec ) = 0.98664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8561 9.5351 2.3015 2.3015 1.7350 1.7350 0.6733 0.9771 0.9771 1.3047 0.9967 0.9967 0.8203 0.8203 0.8680 0.7022 0.7022 0.4315 0.4315 0.5616 0.5616 0.4611 0.4611 0.0726 0.3652 0.3652 0.3694 0.3593 0.3288 0.1594 0.1660 0.1641 0.1788 0.2005 0.2845 0.2845 0.2188 0.2635 0.2481 0.2355 0.2384 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.41928370 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403828.00212771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.97295580 PAW double counting = 68781.81134471 -67162.66350745 entropy T*S EENTRO = -0.00080863 eigenvalues EBANDS = -2479.17025691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.27359815 eV energy without entropy = -393.27278951 energy(sigma->0) = -393.27332860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12234 total energy-change (2. order) :-0.1401531E-01 (-0.2649034E-03) number of electron 674.0000013 magnetization -0.3731216 augmentation part 200.3909183 magnetization -0.2182116 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.332326 electrons x Angstroem Tr[quadrupol] -14479.998425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003231 eV added-field ion interaction -17.715405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82586E-01 rms(broyden)= 0.82532E-01 rms(prec ) = 0.90030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8713 9.8711 2.3211 2.3211 1.8245 1.8245 0.9014 1.0158 1.0158 1.2772 1.1829 1.1829 0.8148 0.8148 0.8181 0.4485 0.4485 0.6858 0.6858 0.5875 0.5875 0.4771 0.4771 0.0718 0.3739 0.3739 0.3690 0.3658 0.3304 0.2883 0.2883 0.1597 0.1659 0.1642 0.1827 0.2018 0.2683 0.2155 0.2227 0.2491 0.2438 0.2392 0.2378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.93363459 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403824.47781737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.94396020 PAW double counting = 68784.62216915 -67165.47549715 entropy T*S EENTRO = -0.00095312 eigenvalues EBANDS = -2483.19262809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.28761346 eV energy without entropy = -393.28666033 energy(sigma->0) = -393.28729575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13746 total energy-change (2. order) :-0.3216375E-01 (-0.8481740E-03) number of electron 674.0000013 magnetization -0.5224609 augmentation part 200.4149159 magnetization -0.2300841 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.320345 electrons x Angstroem Tr[quadrupol] -14479.656798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003002 eV added-field ion interaction -17.076749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62723E-01 rms(broyden)= 0.62429E-01 rms(prec ) = 0.67238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8878 10.3428 2.1621 2.1621 2.0426 2.0426 1.7623 0.8762 1.0751 1.0751 1.0899 1.0899 0.8408 0.8408 0.5515 0.5515 0.7490 0.7490 0.6139 0.6139 0.6141 0.4628 0.4628 0.0717 0.4578 0.3698 0.3698 0.3640 0.3430 0.3430 0.2933 0.1595 0.1657 0.1639 0.2750 0.1823 0.2015 0.2015 0.2441 0.2441 0.2224 0.2528 0.2389 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.57251986 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403816.81875569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.88053675 PAW double counting = 68783.19336423 -67164.04157221 entropy T*S EENTRO = -0.00031492 eigenvalues EBANDS = -2491.46507357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.31977721 eV energy without entropy = -393.31946228 energy(sigma->0) = -393.31967223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14802 total energy-change (2. order) :-0.5448326E-01 (-0.1791708E-02) number of electron 674.0000013 magnetization -0.3623890 augmentation part 200.4361359 magnetization 0.0206562 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.307311 electrons x Angstroem Tr[quadrupol] -14479.263577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002763 eV added-field ion interaction -16.381936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58087E-01 rms(broyden)= 0.57461E-01 rms(prec ) = 0.58950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8873 10.2648 2.2100 2.2100 2.1399 2.1399 1.7282 1.1588 1.1588 0.7710 0.9864 0.9864 0.9117 0.9117 0.8615 0.5779 0.5779 0.6252 0.6252 0.6656 0.6656 0.5211 0.5211 0.0717 0.4542 0.4542 0.3514 0.3514 0.3655 0.3463 0.3463 0.1595 0.1658 0.1640 0.1823 0.1951 0.1951 0.2911 0.2787 0.2212 0.2499 0.2499 0.2507 0.2391 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.26757217 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403809.95407910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.82465165 PAW double counting = 68788.37387893 -67169.21978600 entropy T*S EENTRO = 0.00175039 eigenvalues EBANDS = -2499.02776684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.37426046 eV energy without entropy = -393.37601086 energy(sigma->0) = -393.37484393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12361 total energy-change (2. order) :-0.4045401E-01 (-0.2611147E-03) number of electron 674.0000013 magnetization -0.0456090 augmentation part 200.4255525 magnetization 0.2824271 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.298946 electrons x Angstroem Tr[quadrupol] -14479.055946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002614 eV added-field ion interaction -15.936007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57042E-01 rms(broyden)= 0.56990E-01 rms(prec ) = 0.59673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7775 3.5078 3.5078 2.3507 1.9834 1.9834 1.4893 1.4893 0.6530 1.0323 1.0323 1.0142 0.9311 0.7970 0.7970 0.6253 0.6253 0.5770 0.4804 0.4804 0.4646 0.4646 0.0672 0.3223 0.3223 0.3680 0.3680 0.3323 0.3323 0.1594 0.1658 0.1645 0.1873 0.1959 0.3071 0.2946 0.2704 0.2240 0.2520 0.2395 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.71364918 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403807.25358713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.78410500 PAW double counting = 68788.27106930 -67169.10253227 entropy T*S EENTRO = 0.00075965 eigenvalues EBANDS = -2502.18769655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.41471447 eV energy without entropy = -393.41547412 energy(sigma->0) = -393.41496769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12588 total energy-change (2. order) :-0.3799972E-01 (-0.2500763E-03) number of electron 674.0000013 magnetization -0.3461992 augmentation part 200.4143765 magnetization -0.1109752 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.282985 electrons x Angstroem Tr[quadrupol] -14478.683988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002343 eV added-field ion interaction -15.085201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63574E-01 rms(broyden)= 0.63555E-01 rms(prec ) = 0.69060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8058 3.8611 3.1394 3.1394 2.3825 2.3825 1.1603 1.1603 0.6382 1.1008 1.1008 1.0322 1.0322 0.8849 0.8849 0.6264 0.6264 0.5579 0.5579 0.6178 0.4748 0.4748 0.0671 0.3462 0.3462 0.3884 0.3884 0.3375 0.3375 0.3165 0.1595 0.1658 0.1645 0.1856 0.1917 0.2949 0.2841 0.2673 0.2254 0.2542 0.2406 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.56472669 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403801.95991960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.74161596 PAW double counting = 68787.94052376 -67168.75294812 entropy T*S EENTRO = -0.00035821 eigenvalues EBANDS = -2508.34587301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.45271419 eV energy without entropy = -393.45235598 energy(sigma->0) = -393.45259479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13368 total energy-change (2. order) :-0.4999858E-01 (-0.3458439E-03) number of electron 674.0000013 magnetization -0.0048644 augmentation part 200.4387964 magnetization 0.3045340 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.266314 electrons x Angstroem Tr[quadrupol] -14478.259380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002075 eV added-field ion interaction -14.196474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56617E-01 rms(broyden)= 0.56553E-01 rms(prec ) = 0.58236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8274 4.2149 3.5554 3.5554 2.2877 2.2877 1.1941 1.1941 0.6344 1.0393 1.0393 1.1846 1.1846 0.8367 0.8367 0.6629 0.6629 0.7748 0.5532 0.5532 0.4961 0.4961 0.0668 0.3460 0.3460 0.3976 0.3976 0.3555 0.3350 0.3350 0.1594 0.1657 0.1645 0.1866 0.3072 0.1917 0.2861 0.2686 0.2686 0.2120 0.2486 0.2404 0.2295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.45372243 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403792.95780092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.68061175 PAW double counting = 68787.06998111 -67167.88180165 entropy T*S EENTRO = 0.00114619 eigenvalues EBANDS = -2518.22809002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.50271277 eV energy without entropy = -393.50385895 energy(sigma->0) = -393.50309483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12315 total energy-change (2. order) :-0.4999485E-01 (-0.1525313E-03) number of electron 674.0000013 magnetization -0.0426129 augmentation part 200.4382904 magnetization 0.1787760 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.233681 electrons x Angstroem Tr[quadrupol] -14477.737025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001598 eV added-field ion interaction -11.062479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53899E-01 rms(broyden)= 0.53882E-01 rms(prec ) = 0.55525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8434 5.4351 3.5011 3.5011 2.1140 2.1140 1.5774 1.2266 1.2266 0.6352 1.0027 1.0027 0.9277 0.9277 0.8775 0.8775 0.6764 0.6764 0.5498 0.5498 0.4894 0.4894 0.0669 0.4533 0.3357 0.3357 0.4038 0.4038 0.3434 0.3434 0.3131 0.3131 0.1596 0.1648 0.1648 0.1812 0.1863 0.1957 0.2876 0.2680 0.2258 0.2531 0.2436 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.58819447 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403783.84495002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.63297751 PAW double counting = 68790.73099037 -67171.51786503 entropy T*S EENTRO = 0.00104546 eigenvalues EBANDS = -2530.50261871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.55270762 eV energy without entropy = -393.55375308 energy(sigma->0) = -393.55305610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11310 total energy-change (2. order) :-0.3566494E-01 (-0.5475695E-04) number of electron 674.0000013 magnetization -0.0991106 augmentation part 200.4484755 magnetization 0.1312937 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.221769 electrons x Angstroem Tr[quadrupol] -14477.522808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001439 eV added-field ion interaction -9.175241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54580E-01 rms(broyden)= 0.54562E-01 rms(prec ) = 0.54716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8556 6.1665 3.4692 3.4692 2.1414 2.1414 1.6071 1.1654 1.1654 0.6125 1.0755 1.0755 1.0041 1.0041 0.7062 0.7062 0.8169 0.8169 0.5517 0.5517 0.5312 0.5312 0.4860 0.4860 0.0669 0.3260 0.3260 0.3810 0.3810 0.3641 0.3641 0.3165 0.1592 0.1645 0.1645 0.1707 0.1860 0.1928 0.2256 0.2807 0.2666 0.2438 0.2438 0.2530 0.2899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.47559067 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403778.51594792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.59246867 PAW double counting = 68791.55591551 -67172.34254937 entropy T*S EENTRO = 0.00148059 eigenvalues EBANDS = -2537.71484907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.58837256 eV energy without entropy = -393.58985316 energy(sigma->0) = -393.58886609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11915 total energy-change (2. order) :-0.1298315E-01 (-0.1606658E-03) number of electron 674.0000013 magnetization 0.1203765 augmentation part 200.4478962 magnetization 0.3480440 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.219019 electrons x Angstroem Tr[quadrupol] -14477.494160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001403 eV added-field ion interaction -7.754524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56958E-01 rms(broyden)= 0.56941E-01 rms(prec ) = 0.57503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8216 4.4940 4.4940 1.9824 1.9824 1.5824 1.5824 1.3559 1.3559 0.6125 1.0222 1.0222 1.1294 0.8246 0.8246 0.6594 0.6594 0.5932 0.5932 0.5651 0.4789 0.4102 0.4102 0.0751 0.3581 0.3581 0.3593 0.1807 0.1807 0.1571 0.1571 0.1639 0.1701 0.1821 0.3141 0.3014 0.2817 0.2607 0.2364 0.2488 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.89634360 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403776.33985912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.56599969 PAW double counting = 68790.40653897 -67171.20547041 entropy T*S EENTRO = 0.00123346 eigenvalues EBANDS = -2541.28566027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.60135572 eV energy without entropy = -393.60258918 energy(sigma->0) = -393.60176687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12291 total energy-change (2. order) : 0.4606793E-02 (-0.2267333E-03) number of electron 674.0000013 magnetization 0.1166709 augmentation part 200.4312342 magnetization 0.2637245 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.214821 electrons x Angstroem Tr[quadrupol] -14477.485522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001350 eV added-field ion interaction -6.964956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60825E-01 rms(broyden)= 0.60744E-01 rms(prec ) = 0.62428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8332 4.8460 4.8460 1.9124 1.9124 1.6545 1.6545 1.5962 1.5962 0.6395 0.9813 0.9813 1.0250 0.8073 0.8073 0.6342 0.6342 0.6050 0.6050 0.5666 0.1010 0.1010 0.4206 0.4206 0.4046 0.3575 0.3575 0.3770 0.3302 0.3302 0.3048 0.1583 0.1649 0.1703 0.1686 0.2075 0.2075 0.2661 0.2661 0.2372 0.2482 0.2581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.68596450 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403776.21142983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.56143794 PAW double counting = 68789.94682252 -67170.74429900 entropy T*S EENTRO = -0.00042703 eigenvalues EBANDS = -2542.19433637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.59674892 eV energy without entropy = -393.59632189 energy(sigma->0) = -393.59660658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11186 total energy-change (2. order) :-0.2778043E-01 (-0.3832261E-04) number of electron 674.0000013 magnetization 0.1617973 augmentation part 200.4347849 magnetization 0.3051155 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.209606 electrons x Angstroem Tr[quadrupol] -14477.361322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001285 eV added-field ion interaction -6.170480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63378E-01 rms(broyden)= 0.63374E-01 rms(prec ) = 0.65086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8428 5.0745 5.0745 1.9875 1.9875 1.8762 1.8762 1.5875 1.5875 0.6421 0.9358 0.9358 0.8734 0.6187 0.6187 0.7882 0.7882 0.6571 0.6571 0.5664 0.4496 0.4496 0.4234 0.4234 0.3586 0.3586 0.3818 0.1122 0.1122 0.3340 0.2914 0.2914 0.2944 0.2594 0.2481 0.2408 0.2317 0.1489 0.1985 0.1702 0.1618 0.1627 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.48050594 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403773.29381526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.52959822 PAW double counting = 68789.77735558 -67170.57425468 entropy T*S EENTRO = -0.00042998 eigenvalues EBANDS = -2545.90300750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.62452935 eV energy without entropy = -393.62409937 energy(sigma->0) = -393.62438602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10111 total energy-change (2. order) :-0.3750520E-02 (-0.2950274E-04) number of electron 674.0000013 magnetization 0.1850302 augmentation part 200.4379485 magnetization 0.3166265 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.204462 electrons x Angstroem Tr[quadrupol] -14477.300469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001223 eV added-field ion interaction -6.019059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62011E-01 rms(broyden)= 0.62006E-01 rms(prec ) = 0.62896E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8515 4.6843 4.6843 2.5995 2.5995 2.0008 2.0008 1.3872 1.3872 0.7240 0.9569 0.9569 0.9614 0.6799 0.6799 0.7977 0.7977 0.6713 0.6713 0.5422 0.5422 0.5563 0.4547 0.4096 0.4096 0.1033 0.1033 0.3564 0.3564 0.3547 0.3223 0.1587 0.1649 0.1706 0.1706 0.1705 0.1986 0.3012 0.2789 0.2789 0.2244 0.2404 0.2478 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.63198863 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403772.05222027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.52159487 PAW double counting = 68790.09907883 -67170.89298138 entropy T*S EENTRO = -0.00051420 eigenvalues EBANDS = -2547.29474470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.62827987 eV energy without entropy = -393.62776567 energy(sigma->0) = -393.62810847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13880 total energy-change (2. order) : 0.5044938E-03 (-0.3356980E-03) number of electron 674.0000013 magnetization 0.1857466 augmentation part 200.4448618 magnetization 0.2756127 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.198256 electrons x Angstroem Tr[quadrupol] -14477.216389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001150 eV added-field ion interaction -5.836340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51126E-01 rms(broyden)= 0.51021E-01 rms(prec ) = 0.51912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8530 5.4028 3.4213 2.6867 2.6867 2.0646 2.0646 1.0385 1.3870 1.3870 1.0102 1.0102 1.0052 0.7814 0.7814 0.8161 0.8161 0.6917 0.6917 0.5799 0.5799 0.5489 0.4604 0.4335 0.4335 0.0849 0.3597 0.3597 0.1429 0.1429 0.3637 0.1592 0.1646 0.1646 0.1702 0.3394 0.1954 0.2973 0.2973 0.2242 0.2805 0.2684 0.2403 0.2465 0.2517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.81478113 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403769.77355547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.50613383 PAW double counting = 68789.56247876 -67170.35863287 entropy T*S EENTRO = -0.00146611 eigenvalues EBANDS = -2549.73703299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.62777538 eV energy without entropy = -393.62630926 energy(sigma->0) = -393.62728667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14437 total energy-change (2. order) :-0.2674059E-02 (-0.4286439E-03) number of electron 674.0000013 magnetization 0.1642231 augmentation part 200.4561219 magnetization 0.1867100 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.193668 electrons x Angstroem Tr[quadrupol] -14477.172315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001097 eV added-field ion interaction -5.701295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29702E-01 rms(broyden)= 0.29289E-01 rms(prec ) = 0.30577E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7930 4.2590 1.7918 2.2177 1.8147 1.8147 1.6417 1.6417 1.4454 1.4454 1.0754 1.0754 0.8963 0.8963 0.6135 0.6135 0.6751 0.6751 0.5753 0.5562 0.5562 0.5421 0.0852 0.3750 0.3750 0.4111 0.1291 0.3788 0.1649 0.1711 0.1711 0.1757 0.3420 0.2053 0.3036 0.3036 0.2974 0.2705 0.2399 0.2520 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.94987849 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403768.22183802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.49156272 PAW double counting = 68789.59192017 -67170.39080201 entropy T*S EENTRO = -0.00203755 eigenvalues EBANDS = -2551.40865157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.63044943 eV energy without entropy = -393.62841188 energy(sigma->0) = -393.62977025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12802 total energy-change (2. order) : 0.1838806E-02 (-0.9699118E-04) number of electron 674.0000013 magnetization 0.0605331 augmentation part 200.4391387 magnetization 0.1131737 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.206451 electrons x Angstroem Tr[quadrupol] -14477.350167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001247 eV added-field ion interaction -6.693582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27014E-01 rms(broyden)= 0.26989E-01 rms(prec ) = 0.27747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8345 5.7366 1.8386 2.4679 1.6969 1.6969 1.7502 1.7502 1.6181 1.3949 0.8991 0.8991 1.0859 1.0859 0.6332 0.6332 0.7124 0.7124 0.5819 0.5819 0.5729 0.5729 0.0826 0.4527 0.3782 0.3782 0.1296 0.3902 0.1630 0.1677 0.1677 0.1758 0.2022 0.3422 0.3411 0.3270 0.2395 0.2456 0.2528 0.2705 0.2906 0.2969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.95744173 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403772.91892376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.50918175 PAW double counting = 68790.93709281 -67171.73083586 entropy T*S EENTRO = -0.00220329 eigenvalues EBANDS = -2545.73988237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.62861063 eV energy without entropy = -393.62640734 energy(sigma->0) = -393.62787620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12158 total energy-change (2. order) :-0.6147928E-01 (-0.6160896E-04) number of electron 674.0000013 magnetization 0.0476074 augmentation part 200.4429987 magnetization 0.1212467 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.199423 electrons x Angstroem Tr[quadrupol] -14477.073791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001163 eV added-field ion interaction -7.060695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29029E-01 rms(broyden)= 0.29021E-01 rms(prec ) = 0.29586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8424 6.3431 2.6210 1.6353 1.6941 1.6941 1.5228 1.5228 1.6542 1.0968 1.0968 1.2378 1.0796 1.0194 1.0194 0.6780 0.6780 0.6720 0.6720 0.5706 0.5706 0.5538 0.5538 0.0829 0.1265 0.3822 0.3822 0.3926 0.3926 0.1643 0.1678 0.1678 0.1751 0.1986 0.3424 0.3307 0.3000 0.3000 0.2848 0.2694 0.2392 0.2534 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.59041211 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403768.47992196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.43896976 PAW double counting = 68792.06736735 -67172.86079611 entropy T*S EENTRO = -0.00189794 eigenvalues EBANDS = -2549.80374147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.69008991 eV energy without entropy = -393.68819197 energy(sigma->0) = -393.68945726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13412 total energy-change (2. order) :-0.2304739E-01 (-0.2506528E-03) number of electron 674.0000013 magnetization 0.0512239 augmentation part 200.4534426 magnetization 0.0666863 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.197565 electrons x Angstroem Tr[quadrupol] -14477.015198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001142 eV added-field ion interaction -7.584374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10884E-01 rms(broyden)= 0.10353E-01 rms(prec ) = 0.10959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8766 7.7471 2.5987 1.6804 1.7641 1.7641 1.8205 1.5728 1.5728 1.1108 1.1108 1.2281 1.2281 0.9171 0.9171 0.6815 0.6815 0.7730 0.6138 0.6138 0.0807 0.5555 0.5555 0.5567 0.5075 0.1269 0.3786 0.3786 0.4018 0.1643 0.1678 0.1678 0.1747 0.3516 0.3408 0.1986 0.3138 0.3002 0.3002 0.2766 0.2695 0.2514 0.2378 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.06675497 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403767.63400684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.41330527 PAW double counting = 68791.78418901 -67172.58266126 entropy T*S EENTRO = -0.00216860 eigenvalues EBANDS = -2550.11806819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.71313730 eV energy without entropy = -393.71096870 energy(sigma->0) = -393.71241443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11995 total energy-change (2. order) :-0.2725630E-01 (-0.5789113E-04) number of electron 674.0000013 magnetization 0.0369306 augmentation part 200.4581367 magnetization 0.0231786 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.198565 electrons x Angstroem Tr[quadrupol] -14476.982237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001153 eV added-field ion interaction -7.622767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12208E-01 rms(broyden)= 0.12035E-01 rms(prec ) = 0.13420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8906 8.3368 1.6851 2.6551 2.0234 1.8347 1.8347 1.5765 1.5765 1.1223 1.1223 1.2783 1.2783 0.8831 0.8831 0.6894 0.6894 0.7925 0.6747 0.6747 0.5546 0.5546 0.5692 0.5406 0.0804 0.3742 0.3742 0.3891 0.3891 0.1296 0.3447 0.1637 0.1680 0.1680 0.1749 0.1851 0.1948 0.3204 0.3062 0.2906 0.2906 0.2705 0.2407 0.2512 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.02835060 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403767.28365420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.39168938 PAW double counting = 68791.33438265 -67172.13490395 entropy T*S EENTRO = -0.00195379 eigenvalues EBANDS = -2550.43382263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.74039360 eV energy without entropy = -393.73843981 energy(sigma->0) = -393.73974234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9655 total energy-change (2. order) :-0.1482420E-01 (-0.1162279E-04) number of electron 674.0000013 magnetization 0.0059513 augmentation part 200.4593132 magnetization -0.0129988 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.200811 electrons x Angstroem Tr[quadrupol] -14476.942366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001180 eV added-field ion interaction -8.308145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13862E-01 rms(broyden)= 0.13841E-01 rms(prec ) = 0.15271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8462 6.1100 1.8170 2.1048 1.8319 1.8319 1.8997 1.3364 1.3364 1.3217 1.3217 0.9996 0.9996 0.8760 0.8760 0.7075 0.7075 0.5708 0.5708 0.6291 0.6291 0.0798 0.0993 0.4384 0.4180 0.4180 0.3993 0.3522 0.3522 0.1642 0.1692 0.1692 0.1764 0.2019 0.3168 0.2961 0.2961 0.2799 0.2444 0.2527 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.34294598 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403767.40250284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.38044343 PAW double counting = 68791.35535238 -67172.15978413 entropy T*S EENTRO = -0.00189893 eigenvalues EBANDS = -2549.62929204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.75521780 eV energy without entropy = -393.75331887 energy(sigma->0) = -393.75458483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9848 total energy-change (2. order) :-0.6595050E-02 (-0.2603763E-04) number of electron 674.0000013 magnetization -0.0092497 augmentation part 200.4513853 magnetization -0.0017227 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.205706 electrons x Angstroem Tr[quadrupol] -14476.942764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001238 eV added-field ion interaction -9.124410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41410E-02 rms(broyden)= 0.39772E-02 rms(prec ) = 0.45756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8691 6.7149 1.8032 2.5253 1.9705 1.8329 1.8329 1.3423 1.3423 1.3424 1.3424 1.0380 1.0380 0.8830 0.8830 0.8866 0.6696 0.6696 0.5644 0.5644 0.5446 0.5446 0.0802 0.0998 0.4271 0.4271 0.4036 0.1637 0.1690 0.1690 0.1746 0.3505 0.3505 0.3535 0.2015 0.3115 0.2962 0.2962 0.2448 0.2527 0.2484 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.52662254 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403768.55556751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37751128 PAW double counting = 68791.68091805 -67172.49050050 entropy T*S EENTRO = -0.00222067 eigenvalues EBANDS = -2547.65809439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.76181285 eV energy without entropy = -393.75959218 energy(sigma->0) = -393.76107263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8290 total energy-change (2. order) :-0.4431627E-02 (-0.5170553E-05) number of electron 674.0000013 magnetization -0.0124373 augmentation part 200.4482392 magnetization -0.0016721 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.210031 electrons x Angstroem Tr[quadrupol] -14476.947516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001291 eV added-field ion interaction -9.942885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23000E-02 rms(broyden)= 0.22577E-02 rms(prec ) = 0.26529E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8767 6.9447 2.8841 1.7501 1.8631 1.8631 1.9581 1.3587 1.3587 1.3583 1.3583 0.9985 0.9985 0.9454 0.9083 0.9083 0.6552 0.6552 0.6168 0.6168 0.5099 0.5099 0.4989 0.4989 0.0785 0.1040 0.3997 0.3997 0.1637 0.1690 0.1690 0.1745 0.1991 0.3507 0.3507 0.3401 0.3075 0.2923 0.2819 0.2819 0.2422 0.2527 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.70809507 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403769.60840919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37614094 PAW double counting = 68791.47367204 -67172.28590657 entropy T*S EENTRO = -0.00231185 eigenvalues EBANDS = -2545.78704326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.76624448 eV energy without entropy = -393.76393263 energy(sigma->0) = -393.76547386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7542 total energy-change (2. order) :-0.1868056E-02 (-0.4381107E-05) number of electron 674.0000013 magnetization -0.0070497 augmentation part 200.4484263 magnetization -0.0039962 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.212422 electrons x Angstroem Tr[quadrupol] -14476.642712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001320 eV added-field ion interaction -16.393899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25254E-02 rms(broyden)= 0.24970E-02 rms(prec ) = 0.28548E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8877 7.0052 3.2350 1.7515 1.8748 1.8748 1.9598 1.3680 1.3680 1.4272 1.4272 1.0095 1.0095 1.0547 1.0547 0.7278 0.7278 0.7136 0.7136 0.5528 0.5528 0.6413 0.5604 0.0804 0.1022 0.4517 0.4074 0.4074 0.1637 0.1690 0.1690 0.1746 0.1989 0.3547 0.3547 0.3459 0.3148 0.2328 0.2943 0.2943 0.2853 0.2594 0.2535 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.25705180 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403770.04048000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37512318 PAW double counting = 68791.06643658 -67171.87922726 entropy T*S EENTRO = -0.00230274 eigenvalues EBANDS = -2538.90423244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.76811254 eV energy without entropy = -393.76580980 energy(sigma->0) = -393.76734496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6963 total energy-change (2. order) :-0.9360680E-03 (-0.1922035E-05) number of electron 674.0000013 magnetization -0.0037925 augmentation part 200.4470590 magnetization -0.0001376 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.214764 electrons x Angstroem Tr[quadrupol] -14476.496994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001349 eV added-field ion interaction -19.778560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20706E-02 rms(broyden)= 0.20643E-02 rms(prec ) = 0.26871E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8960 7.0234 3.5636 1.7535 1.8793 1.8793 1.9996 1.6285 1.6285 1.3657 1.3657 1.0042 1.0042 1.0816 1.0816 0.7614 0.7614 0.7230 0.7230 0.6214 0.6214 0.5363 0.5363 0.0802 0.1028 0.4172 0.4172 0.4244 0.1636 0.1688 0.1688 0.1740 0.1962 0.2098 0.3671 0.3671 0.3480 0.3431 0.3111 0.2945 0.2945 0.2815 0.2459 0.2523 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.87236196 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403770.56793020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37538050 PAW double counting = 68790.66228404 -67171.47444009 entropy T*S EENTRO = -0.00233980 eigenvalues EBANDS = -2534.99388337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.76904860 eV energy without entropy = -393.76670881 energy(sigma->0) = -393.76826867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6217 total energy-change (2. order) :-0.5376553E-03 (-0.7252310E-06) number of electron 674.0000013 magnetization 0.0010482 augmentation part 200.4477388 magnetization 0.0015703 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.216159 electrons x Angstroem Tr[quadrupol] -14476.447358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001367 eV added-field ion interaction -21.196894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14738E-02 rms(broyden)= 0.14687E-02 rms(prec ) = 0.16968E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9282 6.8577 3.7488 1.4929 2.0255 2.0255 1.9043 1.7877 1.5311 1.5311 1.0860 1.0860 0.9860 0.9200 0.9200 0.7806 0.6640 0.5672 0.5672 0.5688 0.5688 0.5284 0.0779 0.1101 0.3988 0.3988 0.4052 0.3747 0.1670 0.1728 0.1728 0.1817 0.2090 0.3442 0.3295 0.2483 0.2536 0.2572 0.3034 0.2811 0.2946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.45400964 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403770.93368941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37561303 PAW double counting = 68790.32099822 -67171.13280043 entropy T*S EENTRO = -0.00232354 eigenvalues EBANDS = -2533.21091212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.76958626 eV energy without entropy = -393.76726272 energy(sigma->0) = -393.76881175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5781 total energy-change (2. order) :-0.2946939E-03 (-0.5821224E-06) number of electron 674.0000013 magnetization 0.0016804 augmentation part 200.4482341 magnetization 0.0024118 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.217121 electrons x Angstroem Tr[quadrupol] -14476.457131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001379 eV added-field ion interaction -21.291221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71812E-03 rms(broyden)= 0.71132E-03 rms(prec ) = 0.79070E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9335 6.9722 3.9341 1.4729 2.0717 2.0717 2.1320 1.7914 1.5260 1.5260 1.0869 1.0869 1.0259 0.9058 0.9058 0.9044 0.6519 0.6175 0.6175 0.5680 0.5680 0.5260 0.0796 0.1046 0.4023 0.4023 0.4021 0.1670 0.1723 0.1723 0.1815 0.2083 0.3739 0.3650 0.2481 0.2562 0.2562 0.3308 0.2794 0.2946 0.3079 0.3079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.35967079 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403771.20412756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37631077 PAW double counting = 68790.07566678 -67170.88716858 entropy T*S EENTRO = -0.00230876 eigenvalues EBANDS = -2532.84744275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.76988095 eV energy without entropy = -393.76757220 energy(sigma->0) = -393.76911137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4423 total energy-change (2. order) :-0.2726427E-03 (-0.2156080E-06) number of electron 674.0000013 magnetization 0.0009214 augmentation part 200.4483712 magnetization 0.0014245 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.217806 electrons x Angstroem Tr[quadrupol] -14476.460604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001388 eV added-field ion interaction -21.358346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55527E-03 rms(broyden)= 0.55241E-03 rms(prec ) = 0.64137E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9323 7.0501 3.9632 1.4454 2.1198 2.1198 2.2318 1.8530 1.5165 1.5165 1.0974 1.0974 1.1506 0.9636 0.8885 0.8885 0.6552 0.6552 0.6443 0.5678 0.5678 0.5234 0.4295 0.4295 0.0796 0.1058 0.3997 0.3713 0.3713 0.1670 0.1723 0.1723 0.1816 0.2077 0.3324 0.3124 0.3124 0.2954 0.2424 0.2755 0.2707 0.2528 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.29253735 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403771.31459372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37608915 PAW double counting = 68789.90167568 -67170.71290796 entropy T*S EENTRO = -0.00230568 eigenvalues EBANDS = -2532.67016676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.77015360 eV energy without entropy = -393.76784791 energy(sigma->0) = -393.76938504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3757 total energy-change (2. order) :-0.8249680E-04 (-0.1241691E-06) number of electron 674.0000013 magnetization 0.0022664 augmentation part 200.4481932 magnetization 0.0034943 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.218187 electrons x Angstroem Tr[quadrupol] -14476.496074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001393 eV added-field ion interaction -20.744731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47655E-03 rms(broyden)= 0.47242E-03 rms(prec ) = 0.59888E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9426 7.2536 4.0394 1.4487 2.5354 2.1523 2.1523 1.8924 1.5141 1.5141 1.2821 1.0715 1.0715 0.9525 0.8996 0.8996 0.7871 0.6391 0.6391 0.6156 0.5725 0.5725 0.5189 0.0799 0.1072 0.4010 0.4010 0.4042 0.1670 0.1715 0.1754 0.1801 0.1897 0.2085 0.3730 0.3569 0.3326 0.2508 0.2551 0.2652 0.2772 0.3147 0.3048 0.2944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.90614728 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403771.39294745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37593564 PAW double counting = 68789.82090759 -67170.63202174 entropy T*S EENTRO = -0.00231153 eigenvalues EBANDS = -2533.20546423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.77023609 eV energy without entropy = -393.76792456 energy(sigma->0) = -393.76946558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5229 total energy-change (2. order) :-0.9744450E-04 (-0.1513928E-06) number of electron 674.0000013 magnetization 0.0027773 augmentation part 200.4489897 magnetization 0.0029859 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.217154 electrons x Angstroem Tr[quadrupol] -14477.060260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001380 eV added-field ion interaction -9.632195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12114E-02 rms(broyden)= 0.12093E-02 rms(prec ) = 0.17218E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9428 7.2842 4.1068 2.5639 2.2166 2.2166 1.4012 1.7146 1.6545 1.6545 1.2989 1.0446 1.0446 1.0616 0.9072 0.8535 0.8535 0.6390 0.6390 0.6496 0.5701 0.5701 0.0345 0.0897 0.5304 0.5010 0.4498 0.4498 0.4043 0.1670 0.1703 0.1703 0.1799 0.1881 0.2065 0.3625 0.2508 0.2543 0.2659 0.3401 0.2772 0.3309 0.3154 0.3046 0.2948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.01869677 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403771.47563452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37571843 PAW double counting = 68789.73136897 -67170.54223592 entropy T*S EENTRO = -0.00228793 eigenvalues EBANDS = -2544.23547768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.77033354 eV energy without entropy = -393.76804560 energy(sigma->0) = -393.76957089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3279 total energy-change (2. order) :-0.2660711E-04 (-0.5260997E-07) number of electron 674.0000013 magnetization 0.0020489 augmentation part 200.4490759 magnetization 0.0019621 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.216704 electrons x Angstroem Tr[quadrupol] -14477.321050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001374 eV added-field ion interaction -4.439739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11077E-02 rms(broyden)= 0.11069E-02 rms(prec ) = 0.15508E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9352 6.9342 3.8937 1.6370 2.5604 1.8663 1.8663 1.5801 1.5801 1.3223 1.1538 0.9715 0.9715 0.9352 0.9352 0.8274 0.6219 0.6219 0.6465 0.6252 0.6252 0.0332 0.0808 0.4803 0.4067 0.1673 0.1706 0.1751 0.1834 0.1914 0.2078 0.3684 0.3684 0.3494 0.3353 0.3353 0.3068 0.2579 0.2500 0.2867 0.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.21115790 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403771.42751695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37543764 PAW double counting = 68789.71730784 -67170.52813505 entropy T*S EENTRO = -0.00228506 eigenvalues EBANDS = -2549.47584482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.77036014 eV energy without entropy = -393.76807508 energy(sigma->0) = -393.76959846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2781 total energy-change (2. order) : 0.8933494E-06 (-0.2731440E-07) number of electron 674.0000013 magnetization 0.0020489 augmentation part 200.4490759 magnetization 0.0019621 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.216810 electrons x Angstroem Tr[quadrupol] -14477.453163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001375 eV added-field ion interaction -1.854413 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.79648301 Ewald energy TEWEN = 353895.40888504 -Hartree energ DENC = -403771.44049180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37536699 PAW double counting = 68789.72383860 -67170.53475074 entropy T*S EENTRO = -0.00229220 eigenvalues EBANDS = -2552.04803146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.77035925 eV energy without entropy = -393.76806705 energy(sigma->0) = -393.76959518 -------------------------------------------------------------------------------------------------------- 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 -73.8363 2 -73.8287 3 -73.8345 4 -73.8243 5 -73.8295 6 -73.8187 7 -73.8297 8 -73.8255 9 -73.8259 10 -73.8326 11 -73.8375 12 -73.8329 13 -73.8251 14 -73.8296 15 -73.8297 16 -73.8267 17 -74.3355 18 -74.3276 19 -74.3313 20 -74.3115 21 -74.3293 22 -74.3168 23 -74.3324 24 -74.3339 25 -74.3256 26 -74.3254 27 -74.3135 28 -74.3152 29 -74.3422 30 -74.3415 31 -74.3171 32 -74.3432 33 -74.2937 34 -74.2650 35 -74.3304 36 -74.3045 37 -74.2984 38 -74.3023 39 -74.3044 40 -74.3038 41 -74.2988 42 -74.2862 43 -74.2956 44 -74.3033 45 -74.2915 46 -74.3033 47 -74.3120 48 -74.3052 49 -73.8205 50 -73.7721 51 -73.8395 52 -73.8078 53 -73.7417 54 -73.7873 55 -73.7664 56 -73.8013 57 -73.7765 58 -73.7730 59 -73.7779 60 -73.8083 61 -73.7978 62 -73.7753 63 -73.7936 64 -73.7982 65 -37.8708 66 -41.7873 67 -42.2753 68 -43.4164 69 -77.6411 70 -77.0997 71 -76.1530 72 -80.4796 73 -96.9553 E-fermi : -0.1351 XC(G=0): -5.1350 alpha+bet : -5.3866 Fermi energy: -0.1350972917 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -30.0884 1.00000 2 -24.0355 1.00000 3 -22.8819 1.00000 4 -21.0099 1.00000 5 -13.7283 1.00000 6 -11.6761 1.00000 7 -10.4177 1.00000 8 -10.0433 1.00000 9 -9.7598 1.00000 10 -8.4106 1.00000 11 -8.2502 1.00000 12 -7.9267 1.00000 13 -7.9243 1.00000 14 -7.9236 1.00000 15 -7.9157 1.00000 16 -7.9153 1.00000 17 -7.9096 1.00000 18 -7.4608 1.00000 19 -7.2881 1.00000 20 -7.2324 1.00000 21 -6.9932 1.00000 22 -6.9891 1.00000 23 -6.9876 1.00000 24 -6.8889 1.00000 25 -6.8508 1.00000 26 -6.8450 1.00000 27 -6.8440 1.00000 28 -6.8420 1.00000 29 -6.8394 1.00000 30 -6.8384 1.00000 31 -6.8363 1.00000 32 -6.8345 1.00000 33 -6.5357 1.00000 34 -6.3862 1.00000 35 -6.3825 1.00000 36 -6.3820 1.00000 37 -6.2747 1.00000 38 -6.0953 1.00000 39 -6.0951 1.00000 40 -6.0911 1.00000 41 -6.0782 1.00000 42 -6.0754 1.00000 43 -6.0736 1.00000 44 -6.0732 1.00000 45 -6.0712 1.00000 46 -6.0711 1.00000 47 -6.0698 1.00000 48 -6.0684 1.00000 49 -6.0675 1.00000 50 -6.0671 1.00000 51 -6.0646 1.00000 52 -6.0285 1.00000 53 -5.9841 1.00000 54 -5.9770 1.00000 55 -5.9612 1.00000 56 -5.9339 1.00000 57 -5.9246 1.00000 58 -5.9221 1.00000 59 -5.9214 1.00000 60 -5.9150 1.00000 61 -5.9020 1.00000 62 -5.7267 1.00000 63 -5.7170 1.00000 64 -5.7156 1.00000 65 -5.7138 1.00000 66 -5.7088 1.00000 67 -5.6640 1.00000 68 -5.5954 1.00000 69 -5.5946 1.00000 70 -5.5930 1.00000 71 -5.5884 1.00000 72 -5.5881 1.00000 73 -5.5720 1.00000 74 -5.2532 1.00000 75 -5.2509 1.00000 76 -5.2490 1.00000 77 -5.2462 1.00000 78 -5.2443 1.00000 79 -5.2426 1.00000 80 -5.1819 1.00000 81 -5.1712 1.00000 82 -5.1608 1.00000 83 -5.0997 1.00000 84 -5.0980 1.00000 85 -5.0968 1.00000 86 -5.0958 1.00000 87 -5.0937 1.00000 88 -5.0765 1.00000 89 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-.101E+02 0.347E-02 -.520E-02 -.214E-02 ----------------------------------------------------------------------------------------------- -.123E+03 0.516E+02 -.257E+02 0.000E+00 -.398E-12 0.773E-11 0.123E+03 -.516E+02 0.240E+02 0.858E-02 -.206E-01 0.174E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.02702 6.37482 0.03609 0.000083 0.010017 -0.237499 9.64116 8.77520 0.03609 -0.006892 0.001336 -0.255052 8.25530 6.37482 0.03609 0.005074 0.003300 -0.226258 6.86944 8.77520 0.03609 0.007059 0.017548 -0.274431 12.41289 3.97444 0.03609 -0.008018 -0.009904 -0.241171 11.02703 1.57405 0.03609 -0.002550 0.001047 -0.261457 9.64116 3.97444 0.03609 0.003077 0.003603 -0.261982 2.71185 1.57405 0.03609 -0.014662 -0.000561 -0.253286 15.18461 8.77520 0.03609 0.001035 0.018944 -0.240472 13.79875 6.37482 0.03609 -0.006612 0.011979 -0.240413 12.41289 8.77520 0.03609 -0.004724 0.001044 -0.246778 5.48358 6.37482 0.03609 -0.004580 0.005647 -0.235279 8.25530 1.57405 0.03609 0.008045 -0.006881 -0.253871 6.86944 3.97444 0.03609 0.009475 0.000765 -0.234573 5.48358 1.57405 0.03609 0.004664 -0.000761 -0.234096 4.09771 3.97444 0.03609 -0.002460 0.001761 -0.248037 12.41285 7.17493 2.29916 0.000195 -0.023848 0.234658 11.02699 4.77454 2.29916 0.009461 -0.000818 0.214791 9.64113 7.17493 2.29916 0.008701 -0.008750 0.268355 13.79871 4.77454 2.29916 0.062109 -0.000536 0.315743 11.02699 9.57531 2.29916 -0.009467 -0.014377 0.231565 4.09768 2.37416 2.29916 0.008808 0.042624 0.289273 8.25526 9.57531 2.29916 0.020588 -0.003970 0.200596 12.41285 2.37416 2.29916 0.073778 0.047032 0.301655 8.25526 4.77454 2.29916 -0.021685 0.003680 0.252220 6.86940 7.17493 2.29916 -0.010968 -0.017767 0.257713 5.48354 4.77454 2.29916 -0.039791 -0.009173 0.335309 15.18457 7.17493 2.29916 0.002028 -0.076534 0.275859 9.64113 2.37416 2.29916 -0.001664 -0.007085 0.220598 13.79871 9.57531 2.29916 0.002327 -0.007366 0.234632 6.86940 2.37416 2.29916 -0.051479 0.025971 0.278299 16.57044 9.57531 2.29916 -0.003650 -0.040776 0.241616 5.48040 3.17081 4.57126 -0.010569 0.003205 -0.055254 4.10118 5.56581 4.57636 -0.028435 0.025429 -0.134807 2.71856 3.17195 4.57141 0.059028 0.003904 0.074351 12.41149 5.56713 4.55614 0.007944 0.001398 0.017304 6.87303 0.76924 4.55442 -0.001376 0.006525 0.034515 11.02786 7.96798 4.55683 -0.002792 0.008952 0.024184 4.09702 0.76580 4.55592 0.003546 -0.001151 0.013358 13.79996 7.97017 4.55331 0.004145 -0.005161 0.019499 9.64068 5.56594 4.55832 0.000655 -0.017378 0.043088 8.25764 3.16729 4.55312 0.024603 -0.013490 -0.033268 6.86906 5.57157 4.56543 0.011668 -0.061803 0.016774 11.02845 3.16555 4.55456 -0.013023 0.017761 0.045717 8.25439 7.96846 4.55706 0.001167 0.030007 0.003618 1.32353 0.76909 4.55242 0.011792 -0.004778 0.030570 5.48193 7.96818 4.55850 0.012111 0.007285 0.029171 9.64282 0.76929 4.55795 -0.027645 0.006657 0.052070 6.89085 3.95207 6.84641 0.070479 -0.052639 0.235388 5.48846 1.54150 6.85360 -0.043450 0.060239 0.019659 4.09089 3.94932 6.89312 -0.055598 0.091701 -0.278090 8.25853 1.55493 6.86624 0.003340 0.105955 0.243583 5.48688 6.37789 6.86766 0.161178 0.134056 -0.393089 15.17969 8.77040 6.85761 0.044467 -0.067089 0.019214 13.78149 6.37219 6.85217 -0.001728 0.015499 -0.115203 12.41176 8.76112 6.86093 -0.007236 -0.014858 -0.030449 2.70581 1.54530 6.85497 0.020441 0.040721 0.027906 12.39850 3.96013 6.85768 0.059232 0.008537 0.011827 11.02766 1.55954 6.86395 0.009171 -0.008013 -0.043035 9.64935 3.95908 6.86801 -0.072269 -0.000436 0.119793 9.64221 8.75679 6.86174 0.003134 -0.007665 -0.016643 8.26986 6.36422 6.87074 -0.098519 -0.028947 0.081379 6.87520 8.76584 6.85880 -0.034921 -0.052239 0.003393 11.02540 6.36137 6.86451 0.001462 0.009093 -0.027639 7.93053 3.31523 9.38322 -0.103024 0.947837 -0.649945 7.73788 5.22377 9.18792 1.459298 1.840029 -2.357116 5.41190 4.62663 9.40547 6.492131 -2.447272 1.782833 4.56204 5.68946 9.36309 -1.294774 10.614896 2.536885 7.43655 4.75920 9.93408 -2.763864 -0.520129 -15.334713 4.61422 4.87844 9.14760 -5.480769 -8.409081 -3.842805 8.66994 3.99818 11.10522 8.360510 -3.643811 5.120294 6.55562 5.09451 11.43542 -77.686894 59.665342 13.908633 7.37320 4.46718 11.37057 70.868080 -58.256281 -1.411180 ----------------------------------------------------------------------------------- total drift: 0.000389 -0.000053 -0.003467 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -431.5893829910 eV energy without entropy= -431.5870907887 energy(sigma->0) = -431.58861892 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.377 0.218 7.203 7.798 2 0.377 0.218 7.204 7.799 3 0.376 0.218 7.204 7.798 4 0.377 0.218 7.205 7.799 5 0.377 0.218 7.204 7.798 6 0.377 0.217 7.206 7.800 7 0.377 0.218 7.204 7.799 8 0.376 0.218 7.205 7.799 9 0.377 0.218 7.204 7.799 10 0.377 0.218 7.203 7.798 11 0.377 0.218 7.203 7.798 12 0.377 0.218 7.204 7.798 13 0.377 0.218 7.205 7.799 14 0.377 0.218 7.204 7.798 15 0.376 0.218 7.204 7.798 16 0.377 0.218 7.204 7.798 17 0.367 0.277 7.198 7.843 18 0.367 0.277 7.199 7.843 19 0.367 0.277 7.199 7.843 20 0.366 0.275 7.200 7.841 21 0.367 0.277 7.199 7.843 22 0.366 0.276 7.199 7.842 23 0.367 0.277 7.198 7.843 24 0.367 0.277 7.198 7.842 25 0.367 0.277 7.199 7.842 26 0.367 0.276 7.199 7.843 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.200 7.842 29 0.367 0.278 7.198 7.842 30 0.367 0.277 7.198 7.842 31 0.366 0.276 7.200 7.843 32 0.367 0.278 7.197 7.842 33 0.365 0.272 7.196 7.832 34 0.364 0.270 7.200 7.834 35 0.365 0.273 7.190 7.828 36 0.365 0.272 7.197 7.835 37 0.365 0.272 7.198 7.836 38 0.365 0.272 7.197 7.834 39 0.365 0.272 7.197 7.835 40 0.365 0.273 7.198 7.836 41 0.365 0.272 7.198 7.834 42 0.366 0.272 7.199 7.837 43 0.365 0.272 7.197 7.834 44 0.365 0.273 7.197 7.836 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.197 7.836 47 0.365 0.273 7.195 7.833 48 0.366 0.273 7.197 7.836 49 0.372 0.219 7.212 7.803 50 0.374 0.214 7.207 7.795 51 0.353 0.213 7.206 7.771 52 0.372 0.216 7.200 7.788 53 0.368 0.211 7.224 7.803 54 0.376 0.215 7.202 7.793 55 0.376 0.213 7.211 7.800 56 0.376 0.216 7.200 7.793 57 0.375 0.214 7.204 7.793 58 0.375 0.213 7.205 7.793 59 0.375 0.214 7.203 7.792 60 0.372 0.217 7.202 7.791 61 0.376 0.216 7.201 7.793 62 0.379 0.219 7.207 7.805 63 0.376 0.215 7.201 7.792 64 0.376 0.216 7.201 7.793 65 0.656 0.102 0.040 0.798 66 1.170 0.757 0.406 2.332 67 1.315 0.841 0.465 2.620 68 1.362 0.891 0.499 2.751 69 0.149 0.675 0.000 0.824 70 0.145 0.669 0.000 0.814 71 0.157 0.635 0.000 0.793 72 0.161 0.758 0.001 0.921 73 0.510 0.894 0.399 1.802 -------------------------------------------------- tot 29.34 21.93 462.69 513.96 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): 8931.733 User time (sec): 7408.158 System time (sec): 1523.575 Elapsed time (sec): 8935.092 Maximum memory used (kb): 213076. Average memory used (kb): N/A Minor page faults: 213105 Major page faults: 0 Voluntary context switches: 4227