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 2024.09.19 16:51:29 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 0.662 0.664 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.412 0.914 0.001- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.412 0.664 0.001- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.162 0.914 0.001- 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80 26 2.80 5 0.912 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 20 2.80 24 2.80 6 0.912 0.164 0.001- 5 2.77 4 2.77 8 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80 24 2.81 7 0.662 0.414 0.001- 14 2.77 5 2.77 1 2.77 6 2.77 3 2.77 13 2.77 18 2.80 29 2.80 25 2.80 8 0.162 0.164 0.001- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 32 2.80 30 2.80 28 2.80 10 0.912 0.664 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 16 2.77 12 2.77 17 2.80 28 2.80 20 2.80 11 0.662 0.914 0.001- 10 2.77 1 2.77 15 2.77 2 2.77 13 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80 27 2.80 13 0.662 0.163 0.001- 9 2.77 11 2.77 6 2.77 14 2.77 15 2.77 7 2.77 29 2.80 30 2.80 31 2.80 14 0.412 0.414 0.001- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 25 2.80 31 2.80 27 2.80 15 0.412 0.164 0.001- 11 2.77 8 2.77 2 2.77 16 2.77 14 2.77 13 2.77 21 2.80 31 2.80 22 2.80 16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 20 2.80 27 2.80 22 2.80 17 0.745 0.747 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 10 2.80 1 2.80 11 2.80 18 0.746 0.497 0.080- 36 2.76 17 2.77 44 2.77 41 2.77 29 2.77 24 2.77 19 2.77 20 2.77 25 2.77 5 2.80 7 2.80 1 2.80 19 0.495 0.747 0.080- 38 2.76 45 2.76 21 2.77 17 2.77 26 2.77 25 2.77 23 2.77 18 2.77 41 2.77 3 2.80 1 2.80 2 2.81 20 0.996 0.497 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 27 2.77 28 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.495 0.997 0.080- 39 2.76 38 2.77 23 2.77 19 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 15 2.80 11 2.80 2 2.80 22 0.246 0.247 0.080- 31 2.76 33 2.77 27 2.77 39 2.77 24 2.77 20 2.77 35 2.77 21 2.77 23 2.77 15 2.80 16 2.80 8 2.81 23 0.246 0.997 0.080- 39 2.77 46 2.77 21 2.77 24 2.77 32 2.77 19 2.77 45 2.77 22 2.77 26 2.78 8 2.79 4 2.80 2 2.80 24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 35 2.78 29 2.78 32 2.78 8 2.80 5 2.80 6 2.81 25 0.495 0.497 0.080- 43 2.76 41 2.77 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77 14 2.80 3 2.80 7 2.80 26 0.246 0.747 0.080- 47 2.76 45 2.76 43 2.76 25 2.77 32 2.77 19 2.77 27 2.77 28 2.77 23 2.78 3 2.80 12 2.80 4 2.80 27 0.245 0.497 0.080- 34 2.76 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 33 2.77 14 2.80 16 2.80 12 2.80 28 0.996 0.746 0.080- 40 2.76 34 2.76 47 2.76 20 2.77 27 2.77 17 2.77 26 2.77 32 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.746 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 32 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.745 0.997 0.080- 40 2.76 37 2.76 48 2.77 21 2.77 29 2.77 17 2.77 32 2.77 31 2.77 28 2.78 9 2.80 13 2.80 11 2.80 31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 33 2.77 37 2.77 25 2.77 21 2.77 30 2.77 29 2.78 15 2.80 14 2.80 13 2.80 32 0.996 0.997 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 23 2.77 30 2.77 29 2.77 28 2.77 24 2.78 9 2.80 4 2.80 6 2.80 33 0.329 0.330 0.158- 49 2.76 35 2.76 22 2.77 31 2.77 34 2.77 43 2.77 37 2.77 27 2.77 42 2.77 39 2.78 50 2.80 51 2.81 34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.76 33 2.77 40 2.77 47 2.77 36 2.78 53 2.78 43 2.78 55 2.79 51 2.81 35 0.080 0.330 0.158- 33 2.76 34 2.76 39 2.77 22 2.77 36 2.77 24 2.78 51 2.78 46 2.78 20 2.78 44 2.78 58 2.79 57 2.79 36 0.829 0.579 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 55 2.77 34 2.78 40 2.78 64 2.80 58 2.80 37 0.579 0.080 0.157- 30 2.76 42 2.77 48 2.77 40 2.77 31 2.77 21 2.77 33 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.329 0.079 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78 33 2.78 50 2.79 57 2.80 61 2.80 40 0.829 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77 55 2.78 36 2.78 56 2.80 54 2.80 41 0.579 0.579 0.158- 43 2.76 25 2.77 36 2.77 42 2.77 18 2.77 44 2.77 19 2.77 45 2.78 38 2.78 64 2.79 62 2.80 60 2.80 42 0.580 0.329 0.157- 29 2.76 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 44 2.77 41 2.77 33 2.77 43 2.77 60 2.81 52 2.82 43 0.330 0.580 0.157- 25 2.76 41 2.76 26 2.76 27 2.76 53 2.77 45 2.77 33 2.77 42 2.77 34 2.78 49 2.78 47 2.78 62 2.82 44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 36 2.77 48 2.77 42 2.77 18 2.77 41 2.77 35 2.78 58 2.79 60 2.80 59 2.80 45 0.329 0.830 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 47 2.77 46 2.77 23 2.77 38 2.77 41 2.78 63 2.79 61 2.80 62 2.81 46 0.079 0.080 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 45 2.77 39 2.77 35 2.78 57 2.79 59 2.80 63 2.80 47 0.079 0.830 0.157- 53 2.76 32 2.76 26 2.76 28 2.76 46 2.77 48 2.77 40 2.77 45 2.77 34 2.77 43 2.78 63 2.80 54 2.80 48 0.829 0.080 0.158- 42 2.76 30 2.77 37 2.77 44 2.77 32 2.77 40 2.77 29 2.77 47 2.77 46 2.77 59 2.79 54 2.80 52 2.81 49 0.414 0.411 0.235- 65 2.70 33 2.76 42 2.76 52 2.77 60 2.78 50 2.78 43 2.78 51 2.79 62 2.79 53 2.80 50 0.413 0.161 0.236- 56 2.76 61 2.76 57 2.77 52 2.78 49 2.78 37 2.79 39 2.79 51 2.80 33 2.80 51 0.161 0.414 0.237- 58 2.77 55 2.78 35 2.78 57 2.79 49 2.79 53 2.80 50 2.80 33 2.81 34 2.81 52 0.663 0.162 0.237- 54 2.76 49 2.77 59 2.77 56 2.77 60 2.78 50 2.78 48 2.81 37 2.81 42 2.82 53 0.163 0.665 0.235- 68 2.74 63 2.75 47 2.76 54 2.76 43 2.77 62 2.77 34 2.78 51 2.80 49 2.80 55 2.80 54 0.912 0.913 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.80 47 2.80 55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 36 2.77 51 2.78 40 2.78 58 2.78 34 2.79 53 2.80 56 0.662 0.912 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.78 38 2.80 37 2.80 40 2.80 57 0.163 0.161 0.236- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 51 2.79 35 2.79 46 2.79 39 2.80 58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 35 2.79 44 2.79 36 2.80 59 0.913 0.162 0.236- 60 2.76 52 2.77 54 2.77 58 2.77 57 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.664 0.412 0.237- 58 2.75 64 2.76 59 2.76 52 2.78 49 2.78 62 2.78 44 2.80 41 2.80 42 2.81 61 0.413 0.912 0.236- 62 2.75 50 2.76 63 2.76 64 2.77 57 2.77 56 2.77 45 2.80 38 2.80 39 2.80 62 0.414 0.663 0.237- 66 2.47 64 2.75 61 2.75 63 2.77 53 2.77 60 2.78 49 2.79 41 2.80 45 2.81 43 2.82 63 0.163 0.913 0.236- 53 2.75 57 2.76 61 2.76 62 2.77 59 2.77 54 2.78 45 2.79 47 2.80 46 2.80 64 0.662 0.662 0.236- 62 2.75 55 2.76 60 2.76 61 2.77 58 2.77 56 2.78 41 2.79 36 2.80 38 2.81 65 0.529 0.385 0.319- 69 0.99 66 1.60 49 2.70 66 0.442 0.550 0.312- 69 1.02 65 1.60 62 2.47 67 0.257 0.483 0.324- 70 0.98 68 1.56 68 0.108 0.613 0.322- 70 0.98 67 1.56 53 2.74 69 0.432 0.464 0.317- 65 0.99 66 1.02 70 0.159 0.512 0.317- 67 0.98 68 0.98 71 0.583 0.421 0.388- 72 0.319 0.547 0.399- 73 0.457 0.423 0.400- 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) 0.661882550 0.663719210 0.000658640 0.412041800 0.913525830 0.000517680 0.412056590 0.663698010 0.000736840 0.162010350 0.913670120 0.000584270 0.912141720 0.413467240 0.000728660 0.912086700 0.163588730 0.000702600 0.662058940 0.413617420 0.000615260 0.161918330 0.163783740 0.000676690 0.911995740 0.913688190 0.000730350 0.911886510 0.663669860 0.000689280 0.661986670 0.913572400 0.000632450 0.162034990 0.663668920 0.000744990 0.662135990 0.163489450 0.000679120 0.412095430 0.413577020 0.000729270 0.412024550 0.163543210 0.000738350 0.162007730 0.413550900 0.000691890 0.745475990 0.746606880 0.079696490 0.745592610 0.496693170 0.079656010 0.495466960 0.746781210 0.079838740 0.995860460 0.496600230 0.079878120 0.495385390 0.996726190 0.079690010 0.245509220 0.247209130 0.080013380 0.245507420 0.996992230 0.079522270 0.996049310 0.247207450 0.080021610 0.495299490 0.496809210 0.079761330 0.245594320 0.746621230 0.079778960 0.245417630 0.496677180 0.079804800 0.995666830 0.746317970 0.079698680 0.745519420 0.246811670 0.079746610 0.745378110 0.996820620 0.079772190 0.494980390 0.246997140 0.079794470 0.995686490 0.996556520 0.079781530 0.329074370 0.329862300 0.157735700 0.078989930 0.579755160 0.157255170 0.079950660 0.329922460 0.158170620 0.828808020 0.579254600 0.157249080 0.579214370 0.079858860 0.157486610 0.579097000 0.829592350 0.157340660 0.329185010 0.079313220 0.157353800 0.828893370 0.830107020 0.157156330 0.579146110 0.579137020 0.157562000 0.579676590 0.329055650 0.157271070 0.329698830 0.579565220 0.157263050 0.829335770 0.329345170 0.157349450 0.328891400 0.829707000 0.157320160 0.078914510 0.079786340 0.157303090 0.078779820 0.830116780 0.157211890 0.828870590 0.079899470 0.157511180 0.414029560 0.411087220 0.235053130 0.413325680 0.160835750 0.236361840 0.160947900 0.413651030 0.236799940 0.663412990 0.161778520 0.237106350 0.162510660 0.665274800 0.234847750 0.912102880 0.912912820 0.236463790 0.910278740 0.663789280 0.235433740 0.662453280 0.912470760 0.236337280 0.162995900 0.161174550 0.236404350 0.911742330 0.412224740 0.236429170 0.912757600 0.162103840 0.236400150 0.664096990 0.411951800 0.236611250 0.412934270 0.911705870 0.236359950 0.413676570 0.663217680 0.236933530 0.163124170 0.912558700 0.236364580 0.662330830 0.662068470 0.236446530 0.529022080 0.384542380 0.318986800 0.442208630 0.549556760 0.312313730 0.256630370 0.483086980 0.323952130 0.107546100 0.612858830 0.322375140 0.432021970 0.463979310 0.317257380 0.159173310 0.511837760 0.317487740 0.583488190 0.421262080 0.388378790 0.319104400 0.547060740 0.398806160 0.456967760 0.422791870 0.400018760 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) 0.66188255 0.66371921 0.00065864 0.41204180 0.91352583 0.00051768 0.41205659 0.66369801 0.00073684 0.16201035 0.91367012 0.00058427 0.91214172 0.41346724 0.00072866 0.91208670 0.16358873 0.00070260 0.66205894 0.41361742 0.00061526 0.16191833 0.16378374 0.00067669 0.91199574 0.91368819 0.00073035 0.91188651 0.66366986 0.00068928 0.66198667 0.91357240 0.00063245 0.16203499 0.66366892 0.00074499 0.66213599 0.16348945 0.00067912 0.41209543 0.41357702 0.00072927 0.41202455 0.16354321 0.00073835 0.16200773 0.41355090 0.00069189 0.74547599 0.74660688 0.07969649 0.74559261 0.49669317 0.07965601 0.49546696 0.74678121 0.07983874 0.99586046 0.49660023 0.07987812 0.49538539 0.99672619 0.07969001 0.24550922 0.24720913 0.08001338 0.24550742 0.99699223 0.07952227 0.99604931 0.24720745 0.08002161 0.49529949 0.49680921 0.07976133 0.24559432 0.74662123 0.07977896 0.24541763 0.49667718 0.07980480 0.99566683 0.74631797 0.07969868 0.74551942 0.24681167 0.07974661 0.74537811 0.99682062 0.07977219 0.49498039 0.24699714 0.07979447 0.99568649 0.99655652 0.07978153 0.32907437 0.32986230 0.15773570 0.07898993 0.57975516 0.15725517 0.07995066 0.32992246 0.15817062 0.82880802 0.57925460 0.15724908 0.57921437 0.07985886 0.15748661 0.57909700 0.82959235 0.15734066 0.32918501 0.07931322 0.15735380 0.82889337 0.83010702 0.15715633 0.57914611 0.57913702 0.15756200 0.57967659 0.32905565 0.15727107 0.32969883 0.57956522 0.15726305 0.82933577 0.32934517 0.15734945 0.32889140 0.82970700 0.15732016 0.07891451 0.07978634 0.15730309 0.07877982 0.83011678 0.15721189 0.82887059 0.07989947 0.15751118 0.41402956 0.41108722 0.23505313 0.41332568 0.16083575 0.23636184 0.16094790 0.41365103 0.23679994 0.66341299 0.16177852 0.23710635 0.16251066 0.66527480 0.23484775 0.91210288 0.91291282 0.23646379 0.91027874 0.66378928 0.23543374 0.66245328 0.91247076 0.23633728 0.16299590 0.16117455 0.23640435 0.91174233 0.41222474 0.23642917 0.91275760 0.16210384 0.23640015 0.66409699 0.41195180 0.23661125 0.41293427 0.91170587 0.23635995 0.41367657 0.66321768 0.23693353 0.16312417 0.91255870 0.23636458 0.66233083 0.66206847 0.23644653 0.52902208 0.38454238 0.31898680 0.44220863 0.54955676 0.31231373 0.25663037 0.48308698 0.32395213 0.10754610 0.61285883 0.32237514 0.43202197 0.46397931 0.31725738 0.15917331 0.51183776 0.31748774 0.58348819 0.42126208 0.38837879 0.31910440 0.54706074 0.39880616 0.45696776 0.42279187 0.40001876 position of ions in cartesian coordinates (Angst): 11.01751901 6.37272426 0.01913508 9.63235014 8.77125166 0.01503985 8.24760624 6.37252071 0.02140698 6.86107650 8.77263706 0.01697445 12.40485809 3.96992082 0.02116933 11.01905921 1.57070317 0.02041222 9.63304801 3.97136278 0.01787479 2.70309909 1.57257557 0.01965948 15.17618914 8.77281056 0.02121843 13.78901416 6.37225042 0.02002525 12.40372189 8.77169880 0.01837420 5.47548068 6.37224140 0.02164376 8.24733052 1.56974993 0.01973007 6.86150380 3.97097488 0.02118705 5.47466819 1.57026611 0.02145085 4.08866187 3.97072409 0.02010107 12.40379466 7.16857325 2.31537522 11.01970361 4.76901763 2.31419918 9.63293612 7.17024709 2.31950792 13.79388285 4.76812526 2.32065201 11.01758911 9.57010295 2.31518696 4.09232729 2.37358750 2.32458164 8.24869200 9.57265735 2.31031371 12.41348036 2.37357137 2.32482074 8.24537227 4.77013179 2.31725898 6.86173649 7.16871104 2.31777117 5.47422535 4.76886410 2.31852189 15.17603375 7.16579927 2.31543884 9.63368671 2.36977127 2.31683133 13.78975668 9.57100963 2.31757449 6.85701387 2.37155207 2.31822177 16.56343645 9.56847386 2.31784584 5.47698936 3.16718493 4.58260246 4.08959679 5.56654036 4.56864190 2.71531337 3.16776256 4.59523793 12.39997959 5.56173422 4.56846497 6.86438492 0.76676776 4.57536579 11.01919331 7.96536128 4.57112559 4.08930987 0.76152878 4.57150734 13.79151355 7.97030290 4.56577036 9.63135134 5.56060527 4.57755605 8.25091930 3.15943985 4.56910383 6.86812818 5.56471665 4.56887083 11.02047042 3.16221969 4.57138096 8.24582459 7.96646209 4.57053002 1.31720876 0.76607146 4.57003409 5.47513429 7.97039661 4.56738451 9.63252341 0.76715768 4.57607961 6.86914523 3.94706897 6.82886025 5.47408502 1.54427033 6.86688143 4.07746670 3.97168549 6.87960929 8.25200403 1.55332237 6.88851124 5.48965650 6.38766031 6.82289346 15.17307877 8.76536582 6.86984332 13.77185098 6.37339704 6.83991788 12.40278826 8.76112136 6.86616790 2.70058209 1.54752333 6.86811644 12.39354236 3.95799091 6.86883753 11.01826600 1.55644595 6.86799442 9.64641039 3.95537027 6.87412739 9.63215601 8.75377724 6.86682652 8.26290411 6.36790880 6.88349040 6.86726421 8.76196572 6.86696103 11.01333825 6.35687462 6.86934188 7.99690573 3.69219772 9.26733576 7.94916262 5.27658932 9.07346699 5.52320329 4.63837730 9.41159057 4.58970468 5.88438646 9.36577521 7.36182989 4.45491431 9.21709194 4.60208517 4.91442897 9.22378445 8.80431981 4.04476326 11.28334041 6.57048186 5.25262370 11.58628065 7.41008086 4.05945160 11.62150960 -------------------------------------------------------------------------------------------------------- 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 4646 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4227764E+04 (-0.2538606E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14423.292582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005140 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741135 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403586.90193206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85074982 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00003820 eigenvalues EBANDS = 2470.76725613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.76353785 eV energy without entropy = 4227.76357606 energy(sigma->0) = 4227.76355059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4331309E+04 (-0.3926227E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14423.292582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005140 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741135 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403586.90193206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85074982 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00318356 eigenvalues EBANDS = -1860.54537949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.54587602 eV energy without entropy = -103.54905957 energy(sigma->0) = -103.54693720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3230168E+03 (-0.3018032E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14423.292582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005140 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741135 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403586.90193206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85074982 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00933166 eigenvalues EBANDS = -2183.56829383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.56264225 eV energy without entropy = -426.57197391 energy(sigma->0) = -426.56575280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.8552046E+01 (-0.8450139E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14423.292582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005140 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741135 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403586.90193206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85074982 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01164829 eigenvalues EBANDS = -2192.12265614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.11468793 eV energy without entropy = -435.12633622 energy(sigma->0) = -435.11857069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.2927421E+00 (-0.2919843E+00) number of electron 674.0000012 magnetization 69.8796780 augmentation part 188.3607746 magnetization 53.5794141 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14423.292582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99902E+01 rms(broyden)= 0.99898E+01 rms(prec ) = 0.10065E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741135 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403586.90193206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85074982 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01175037 eigenvalues EBANDS = -2192.41550034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.40743005 eV energy without entropy = -435.41918041 energy(sigma->0) = -435.41134684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.4699732E+02 (-0.1100335E+02) number of electron 674.0000013 magnetization 67.0800241 augmentation part 199.4108137 magnetization 50.3609320 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.763143 electrons x Angstroem Tr[quadrupol] -14409.696125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017038 eV added-field ion interaction 6.427392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72058E+01 rms(broyden)= 0.72052E+01 rms(prec ) = 0.76917E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9211 0.9211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.06262485 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -402746.31572252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95443809 PAW double counting = 52104.98886185 -50396.88995691 entropy T*S EENTRO = 0.01911176 eigenvalues EBANDS = -2906.76763899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.41011478 eV energy without entropy = -388.42922654 energy(sigma->0) = -388.41648537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11245 total energy-change (2. order) :-0.3859700E+03 (-0.4084166E+02) number of electron 674.0000011 magnetization 65.5260855 augmentation part 182.4998507 magnetization 46.9126913 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.290177 electrons x Angstroem Tr[quadrupol] -14430.009258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.157507 eV added-field ion interaction -109.279845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14574E+02 rms(broyden)= 0.14574E+02 rms(prec ) = 0.19399E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6174 1.0812 0.1537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1243.21491930 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403594.24250068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.39564853 PAW double counting = 56141.63499973 -54467.34738395 entropy T*S EENTRO = 0.00131748 eigenvalues EBANDS = -2286.57530571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -774.38013820 eV energy without entropy = -774.38145568 energy(sigma->0) = -774.38057736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10024 total energy-change (2. order) : 0.2788931E+03 (-0.1078238E+02) number of electron 674.0000013 magnetization 62.7508964 augmentation part 196.0243468 magnetization 50.5037974 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 2.029826 electrons x Angstroem Tr[quadrupol] -14428.052452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.120536 eV added-field ion interaction 53.432997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90424E+01 rms(broyden)= 0.90421E+01 rms(prec ) = 0.10230E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6347 1.4103 0.3282 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.96473179 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403360.49421741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.34990729 PAW double counting = 58125.38781693 -56475.49399148 entropy T*S EENTRO = -0.02281144 eigenvalues EBANDS = -2380.71660188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.48699908 eV energy without entropy = -495.46418764 energy(sigma->0) = -495.47939527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10177 total energy-change (2. order) : 0.7872095E+02 (-0.6831423E+01) number of electron 674.0000012 magnetization 60.1881129 augmentation part 199.9551479 magnetization 48.9678154 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.649457 electrons x Angstroem Tr[quadrupol] -14407.355255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012340 eV added-field ion interaction -20.971718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57479E+01 rms(broyden)= 0.57474E+01 rms(prec ) = 0.77437E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7139 1.7116 0.6384 0.3821 0.1235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.66821355 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -402748.68742550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.32606913 PAW double counting = 60834.34084457 -59213.40481300 entropy T*S EENTRO = -0.02725261 eigenvalues EBANDS = -2815.51985089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76604765 eV energy without entropy = -416.73879504 energy(sigma->0) = -416.75696344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10259 total energy-change (2. order) : 0.4319855E+02 (-0.3748723E+01) number of electron 674.0000013 magnetization 58.0752982 augmentation part 200.4046534 magnetization 42.1924031 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.387851 electrons x Angstroem Tr[quadrupol] -14426.642817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.056349 eV added-field ion interaction -53.096923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29340E+01 rms(broyden)= 0.29339E+01 rms(prec ) = 0.38252E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7260 1.9234 0.5984 0.5984 0.3840 0.1256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.49899936 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403221.61354094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71332472 PAW double counting = 61283.36432271 -59656.39484276 entropy T*S EENTRO = 0.01222197 eigenvalues EBANDS = -2275.68614652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.56749434 eV energy without entropy = -373.57971631 energy(sigma->0) = -373.57156833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10377 total energy-change (2. order) :-0.1806877E+02 (-0.1912709E+01) number of electron 674.0000013 magnetization 56.6109971 augmentation part 200.5435363 magnetization 41.1525336 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.604969 electrons x Angstroem Tr[quadrupol] -14432.431752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010707 eV added-field ion interaction 24.950143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44370E+01 rms(broyden)= 0.44364E+01 rms(prec ) = 0.59031E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6966 2.1840 0.6998 0.4565 0.4565 0.1266 0.2565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.59170691 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403289.45308691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.50313601 PAW double counting = 61986.11031133 -60364.00909322 entropy T*S EENTRO = -0.01961253 eigenvalues EBANDS = -2297.89779109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.63626239 eV energy without entropy = -391.61664986 energy(sigma->0) = -391.62972488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9914 total energy-change (2. order) : 0.1545232E+02 (-0.5416165E+00) number of electron 674.0000013 magnetization 55.7788807 augmentation part 200.8383988 magnetization 40.6096768 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.634236 electrons x Angstroem Tr[quadrupol] -14426.959895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011768 eV added-field ion interaction 22.372527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27123E+01 rms(broyden)= 0.27122E+01 rms(prec ) = 0.34000E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6559 2.0211 0.6499 0.6499 0.4376 0.4376 0.1263 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.01303008 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403185.48489045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.15673245 PAW double counting = 62575.02006876 -60959.66923290 entropy T*S EENTRO = -0.00859632 eigenvalues EBANDS = -2376.74921866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.18393992 eV energy without entropy = -376.17534361 energy(sigma->0) = -376.18107448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10215 total energy-change (2. order) : 0.2724014E+01 (-0.2762719E+00) number of electron 674.0000013 magnetization 54.6140381 augmentation part 201.1976922 magnetization 38.5464218 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.617279 electrons x Angstroem Tr[quadrupol] -14422.526458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011147 eV added-field ion interaction 16.249211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18973E+01 rms(broyden)= 0.18973E+01 rms(prec ) = 0.24038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6458 2.0942 0.6531 0.6531 0.6306 0.3728 0.3728 0.1264 0.2636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.89033472 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403087.99587558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.08850021 PAW double counting = 62200.41305959 -60581.00692539 entropy T*S EENTRO = -0.00395535 eigenvalues EBANDS = -2469.38323102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.45992570 eV energy without entropy = -373.45597035 energy(sigma->0) = -373.45860725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.1721499E+01 (-0.1572936E+00) number of electron 674.0000013 magnetization 52.9032748 augmentation part 201.0998701 magnetization 37.0789606 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.538349 electrons x Angstroem Tr[quadrupol] -14419.849300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008479 eV added-field ion interaction 18.990130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12457E+01 rms(broyden)= 0.12456E+01 rms(prec ) = 0.13001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6468 2.1459 0.7931 0.7931 0.6158 0.4012 0.4012 0.1264 0.3046 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.63392222 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403038.27491520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.84127080 PAW double counting = 62384.93756353 -60767.00815353 entropy T*S EENTRO = -0.01328744 eigenvalues EBANDS = -2518.83599264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.18142516 eV energy without entropy = -375.16813772 energy(sigma->0) = -375.17699601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10460 total energy-change (2. order) :-0.5282618E+01 (-0.1200218E+00) number of electron 674.0000013 magnetization 50.8253542 augmentation part 201.0114274 magnetization 35.7630669 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.454198 electrons x Angstroem Tr[quadrupol] -14418.007764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006035 eV added-field ion interaction 13.311417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16353E+01 rms(broyden)= 0.16352E+01 rms(prec ) = 0.19971E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6556 2.0300 0.8644 0.8644 0.6909 0.6909 0.3989 0.3989 0.1264 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.95765295 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403027.50150836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.58218516 PAW double counting = 62568.35167936 -60951.47164712 entropy T*S EENTRO = -0.01723012 eigenvalues EBANDS = -2524.90334187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.46404289 eV energy without entropy = -380.44681276 energy(sigma->0) = -380.45829951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10657 total energy-change (2. order) :-0.2404664E+01 (-0.1415120E+00) number of electron 674.0000013 magnetization 48.8881519 augmentation part 200.5251747 magnetization 33.2563763 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.259127 electrons x Angstroem Tr[quadrupol] -14420.848812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001964 eV added-field ion interaction 6.821234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13091E+01 rms(broyden)= 0.13091E+01 rms(prec ) = 0.16085E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6668 1.8778 1.0997 1.0997 0.7156 0.7156 0.4867 0.3692 0.3692 0.1264 0.2735 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.47154008 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403118.34058206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.27481930 PAW double counting = 62470.24409765 -60850.39845791 entropy T*S EENTRO = -0.00534942 eigenvalues EBANDS = -2431.65294213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86870738 eV energy without entropy = -382.86335796 energy(sigma->0) = -382.86692424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10781 total energy-change (2. order) :-0.3318553E+01 (-0.1281486E+00) number of electron 674.0000013 magnetization 45.6674305 augmentation part 200.1805990 magnetization 30.4239615 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.113393 electrons x Angstroem Tr[quadrupol] -14423.487684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000376 eV added-field ion interaction 1.969995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94430E+00 rms(broyden)= 0.94428E+00 rms(prec ) = 0.11074E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7139 1.9295 1.9295 1.0806 0.6793 0.6793 0.6696 0.3717 0.3717 0.1264 0.2857 0.2482 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.62188976 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403193.80458295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61234922 PAW double counting = 62389.59736097 -60767.97405101 entropy T*S EENTRO = -0.00459709 eigenvalues EBANDS = -2353.77379656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.18726055 eV energy without entropy = -386.18266346 energy(sigma->0) = -386.18572819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11260 total energy-change (2. order) :-0.5290151E+01 (-0.1529418E+00) number of electron 674.0000013 magnetization 43.3776158 augmentation part 200.0956765 magnetization 28.8007522 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.019647 electrons x Angstroem Tr[quadrupol] -14425.182358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.868888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71303E+00 rms(broyden)= 0.71301E+00 rms(prec ) = 0.83602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7203 2.0850 2.0850 1.1022 0.6806 0.6806 0.7057 0.3867 0.3867 0.3962 0.1264 0.2667 0.2667 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.78337121 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403235.41336964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.75018316 PAW double counting = 62339.70993109 -60717.79580101 entropy T*S EENTRO = -0.00425947 eigenvalues EBANDS = -2311.04563407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.47741160 eV energy without entropy = -391.47315213 energy(sigma->0) = -391.47599177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10706 total energy-change (2. order) :-0.3216776E+01 (-0.7892679E-01) number of electron 674.0000013 magnetization 40.4463081 augmentation part 200.2194597 magnetization 26.6391249 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.003390 electrons x Angstroem Tr[quadrupol] -14424.708690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.180254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75980E+00 rms(broyden)= 0.75979E+00 rms(prec ) = 0.93376E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7389 2.2082 2.2082 0.9734 0.9734 0.7424 0.7424 0.5044 0.3830 0.3830 0.3920 0.1264 0.2701 0.2435 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47201641 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403217.59682726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.44836595 PAW double counting = 62324.91631663 -60703.64683803 entropy T*S EENTRO = -0.00927529 eigenvalues EBANDS = -2329.81611338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.69418785 eV energy without entropy = -394.68491255 energy(sigma->0) = -394.69109608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11502 total energy-change (2. order) :-0.3364896E+01 (-0.1265214E+00) number of electron 674.0000013 magnetization 38.9110129 augmentation part 200.3932248 magnetization 26.4035779 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.091630 electrons x Angstroem Tr[quadrupol] -14423.973736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000246 eV added-field ion interaction 5.145937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81607E+00 rms(broyden)= 0.81607E+00 rms(prec ) = 0.97895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7297 2.3466 2.1143 1.0289 1.0289 0.7621 0.7621 0.5205 0.5205 0.3750 0.3750 0.1264 0.2843 0.2534 0.2534 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.79796224 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403184.24216444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.17230358 PAW double counting = 62232.54990808 -60611.36158704 entropy T*S EENTRO = -0.01614365 eigenvalues EBANDS = -2369.49752965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.05908377 eV energy without entropy = -398.04294012 energy(sigma->0) = -398.05370255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10631 total energy-change (2. order) :-0.1260466E+01 (-0.3495891E-01) number of electron 674.0000013 magnetization 36.5513894 augmentation part 200.4189282 magnetization 24.6757467 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.127618 electrons x Angstroem Tr[quadrupol] -14423.847675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000476 eV added-field ion interaction 7.167027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79934E+00 rms(broyden)= 0.79934E+00 rms(prec ) = 0.95627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7519 2.5711 2.0547 1.2230 1.2230 0.7019 0.7019 0.6928 0.6928 0.3791 0.3791 0.1264 0.3362 0.2653 0.2634 0.1938 0.2251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.81882130 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403176.46599728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.36073963 PAW double counting = 62190.21327989 -60568.88405503 entropy T*S EENTRO = -0.01682424 eigenvalues EBANDS = -2379.88368139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.31955001 eV energy without entropy = -399.30272577 energy(sigma->0) = -399.31394193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11391 total energy-change (2. order) :-0.2060314E+01 (-0.6169383E-01) number of electron 674.0000013 magnetization 31.8868393 augmentation part 200.3751741 magnetization 20.9208263 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.156865 electrons x Angstroem Tr[quadrupol] -14424.008420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000720 eV added-field ion interaction 8.809565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79381E+00 rms(broyden)= 0.79380E+00 rms(prec ) = 0.94142E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8485 3.7226 2.2300 1.4724 1.4724 0.7045 0.7045 0.7008 0.7008 0.5942 0.3800 0.3800 0.1264 0.3252 0.2673 0.2496 0.1949 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.46111601 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403176.86604636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.96600917 PAW double counting = 62145.63713494 -60524.13277166 entropy T*S EENTRO = -0.01513896 eigenvalues EBANDS = -2381.96833429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.37986404 eV energy without entropy = -401.36472508 energy(sigma->0) = -401.37481772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12653 total energy-change (2. order) :-0.3235631E+01 (-0.1496473E+00) number of electron 674.0000013 magnetization 27.1102552 augmentation part 200.2544425 magnetization 18.0115380 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.135957 electrons x Angstroem Tr[quadrupol] -14424.928162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000541 eV added-field ion interaction 6.824059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68102E+00 rms(broyden)= 0.68101E+00 rms(prec ) = 0.77136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9220 5.1733 2.3141 1.5384 1.5384 0.7171 0.7171 0.7371 0.7371 0.6585 0.3786 0.3786 0.1264 0.3796 0.2922 0.2706 0.2479 0.1938 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.47578893 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403191.09348004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.66406144 PAW double counting = 62029.40830973 -60407.26321310 entropy T*S EENTRO = -0.02283102 eigenvalues EBANDS = -2367.32229849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.61549544 eV energy without entropy = -404.59266442 energy(sigma->0) = -404.60788510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12595 total energy-change (2. order) :-0.3267031E+01 (-0.1192446E+00) number of electron 674.0000013 magnetization 25.4849373 augmentation part 200.1678213 magnetization 18.2806458 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.041958 electrons x Angstroem Tr[quadrupol] -14426.310669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 1.980818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52251E+00 rms(broyden)= 0.52250E+00 rms(prec ) = 0.54505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9011 5.4140 2.3273 1.5649 1.5649 0.7196 0.7196 0.7629 0.7629 0.5967 0.3777 0.3777 0.3753 0.1264 0.2672 0.2672 0.2534 0.2534 0.1953 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.63303728 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403209.65135849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.07091070 PAW double counting = 61895.34913004 -60272.47112449 entropy T*S EENTRO = -0.02844388 eigenvalues EBANDS = -2345.32284450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.88252623 eV energy without entropy = -407.85408235 energy(sigma->0) = -407.87304493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.1740897E+01 (-0.1516671E-01) number of electron 674.0000013 magnetization 24.7771745 augmentation part 200.1225210 magnetization 18.3488815 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.034275 electrons x Angstroem Tr[quadrupol] -14426.951307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -2.845289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50515E+00 rms(broyden)= 0.50515E+00 rms(prec ) = 0.52250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8576 5.4218 2.3295 1.5664 1.5664 0.7197 0.7197 0.7632 0.7632 0.5949 0.3777 0.3777 0.3724 0.1264 0.2601 0.2601 0.2535 0.2535 0.1953 0.1953 0.0347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.80694720 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403218.39001867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52445229 PAW double counting = 61864.72591309 -60241.69098920 entropy T*S EENTRO = -0.03013566 eigenvalues EBANDS = -2332.10775977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62342362 eV energy without entropy = -409.59328795 energy(sigma->0) = -409.61337839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10504 total energy-change (2. order) :-0.5141446E+00 (-0.3717213E-02) number of electron 674.0000013 magnetization 24.6051922 augmentation part 200.1126911 magnetization 18.5338964 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.057954 electrons x Angstroem Tr[quadrupol] -14427.135123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction -3.773459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49699E+00 rms(broyden)= 0.49699E+00 rms(prec ) = 0.51046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8585 5.3100 2.2784 1.5418 1.5418 0.7158 0.7192 0.7192 0.7715 0.7715 0.5038 0.5038 0.3788 0.3788 0.1264 0.3420 0.3420 0.2653 0.2489 0.1952 0.1959 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.87871385 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403222.13092813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.07128504 PAW double counting = 61853.59505204 -60230.51236359 entropy T*S EENTRO = -0.03097713 eigenvalues EBANDS = -2327.54651741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.13756822 eV energy without entropy = -410.10659109 energy(sigma->0) = -410.12724251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10981 total energy-change (2. order) :-0.1266493E+00 (-0.8918430E-03) number of electron 674.0000013 magnetization 26.3594828 augmentation part 200.1084919 magnetization 20.3804434 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.055869 electrons x Angstroem Tr[quadrupol] -14427.267910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction -3.137610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49388E+00 rms(broyden)= 0.49388E+00 rms(prec ) = 0.50539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8879 5.1791 1.9803 2.1796 1.5138 1.5138 0.7217 0.7217 0.7613 0.7613 0.6122 0.6122 0.3801 0.3801 0.4255 0.1264 0.3313 0.2662 0.2662 0.2478 0.1939 0.1971 0.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.51457005 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403222.91328689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.95452831 PAW double counting = 61850.65240332 -60227.55699093 entropy T*S EENTRO = -0.03103647 eigenvalues EBANDS = -2327.42257205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.26421753 eV energy without entropy = -410.23318106 energy(sigma->0) = -410.25387204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12035 total energy-change (2. order) : 0.5499493E+00 (-0.5735287E-02) number of electron 674.0000013 magnetization 30.3399710 augmentation part 200.1195462 magnetization 23.3480661 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.007965 electrons x Angstroem Tr[quadrupol] -14426.875887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.708745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46071E+00 rms(broyden)= 0.46071E+00 rms(prec ) = 0.46837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9687 5.1578 3.8919 2.1423 1.4423 1.4423 0.9611 0.9611 0.7185 0.7185 0.6651 0.6651 0.6355 0.3794 0.3794 0.1264 0.3606 0.3056 0.2715 0.2495 0.2495 0.1941 0.1969 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.94352380 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403218.99857555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46928837 PAW double counting = 61883.20273519 -60260.27389945 entropy T*S EENTRO = -0.02865311 eigenvalues EBANDS = -2333.56685462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.71426825 eV energy without entropy = -409.68561515 energy(sigma->0) = -409.70471722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15167 total energy-change (2. order) : 0.1200479E+00 (-0.2328692E-01) number of electron 674.0000013 magnetization 32.3253042 augmentation part 200.1296689 magnetization 23.2026610 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.081314 electrons x Angstroem Tr[quadrupol] -14426.627435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction 5.294427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46695E+00 rms(broyden)= 0.46693E+00 rms(prec ) = 0.51514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9784 5.0757 4.8075 2.1851 1.4254 1.4254 1.0244 1.0244 0.7172 0.7172 0.6592 0.6592 0.6137 0.3793 0.3793 0.1264 0.3567 0.2823 0.2823 0.2695 0.2695 0.2467 0.1940 0.1970 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.94650429 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403221.37661534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.94693701 PAW double counting = 61923.25934815 -60300.54159954 entropy T*S EENTRO = -0.01076682 eigenvalues EBANDS = -2337.35619518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.59422032 eV energy without entropy = -409.58345350 energy(sigma->0) = -409.59063138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12697 total energy-change (2. order) :-0.3214026E+00 (-0.4587098E-02) number of electron 674.0000013 magnetization 30.6674790 augmentation part 200.1382146 magnetization 20.9030118 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.130776 electrons x Angstroem Tr[quadrupol] -14426.175698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000500 eV added-field ion interaction 6.954207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53290E+00 rms(broyden)= 0.53289E+00 rms(prec ) = 0.60287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9218 5.2281 3.8748 2.1586 1.4363 1.4363 1.0096 1.0096 0.7177 0.7177 0.6609 0.6609 0.6286 0.3171 0.3793 0.3793 0.1264 0.3587 0.3084 0.3084 0.2632 0.2632 0.2472 0.1940 0.1970 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.60597782 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403214.57730622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.85499687 PAW double counting = 61926.48465122 -60303.76652280 entropy T*S EENTRO = -0.01116189 eigenvalues EBANDS = -2346.04442503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.91562292 eV energy without entropy = -409.90446103 energy(sigma->0) = -409.91190229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11037 total energy-change (2. order) :-0.2621754E+00 (-0.2249776E-02) number of electron 674.0000013 magnetization 20.9655763 augmentation part 200.1240667 magnetization 11.7039472 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.091621 electrons x Angstroem Tr[quadrupol] -14426.633307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000246 eV added-field ion interaction 4.325366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50875E+00 rms(broyden)= 0.50875E+00 rms(prec ) = 0.58206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9556 6.4462 2.0917 2.0917 2.1124 1.5158 1.5158 1.0556 1.0556 0.7175 0.7175 0.6556 0.6556 0.5500 0.5500 0.3794 0.3794 0.3652 0.1264 0.3137 0.2667 0.2667 0.2479 0.1941 0.1969 0.2141 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.97739089 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403222.38121895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52013889 PAW double counting = 61914.05833846 -60291.26892700 entropy T*S EENTRO = -0.00978849 eigenvalues EBANDS = -2335.61189921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.17779830 eV energy without entropy = -410.16800981 energy(sigma->0) = -410.17453547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16526 total energy-change (2. order) :-0.1279474E+01 (-0.1026306E+00) number of electron 674.0000013 magnetization 11.0445036 augmentation part 200.0122834 magnetization 6.1747481 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.221304 electrons x Angstroem Tr[quadrupol] -14429.936822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001433 eV added-field ion interaction -9.127005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57510E+00 rms(broyden)= 0.57507E+00 rms(prec ) = 0.63722E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0658 8.7811 2.5360 2.5360 2.1358 1.5897 1.5897 1.1308 1.1308 0.7173 0.7173 0.6589 0.6589 0.5721 0.5721 0.3795 0.3795 0.1264 0.3873 0.3504 0.3093 0.2699 0.2502 0.2502 0.1642 0.1969 0.1941 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.52383351 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403267.10630088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.26716515 PAW double counting = 61820.75411920 -60197.49388680 entropy T*S EENTRO = -0.02324222 eigenvalues EBANDS = -2277.91712722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.45727214 eV energy without entropy = -411.43402993 energy(sigma->0) = -411.44952474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16125 total energy-change (2. order) :-0.9163831E+00 (-0.5397611E-01) number of electron 674.0000013 magnetization 4.9063362 augmentation part 199.9190012 magnetization 3.2285369 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.525299 electrons x Angstroem Tr[quadrupol] -14433.393636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008073 eV added-field ion interaction -16.962508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48713E+00 rms(broyden)= 0.48709E+00 rms(prec ) = 0.54795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1399 11.2723 2.6010 2.6010 2.1556 1.6460 1.6460 1.0948 1.0948 0.7172 0.7172 0.6521 0.6521 0.6235 0.5163 0.5163 0.3794 0.3794 0.1264 0.3768 0.3269 0.3076 0.2677 0.2482 0.2523 0.1642 0.1970 0.1941 0.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.68169071 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403304.14332462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.48428837 PAW double counting = 61717.16221598 -60093.45922218 entropy T*S EENTRO = 0.01108385 eigenvalues EBANDS = -2233.64855450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.37365529 eV energy without entropy = -412.38473914 energy(sigma->0) = -412.37734991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15057 total energy-change (2. order) :-0.1283957E+01 (-0.2065159E-01) number of electron 674.0000013 magnetization 4.5493542 augmentation part 199.7537491 magnetization 3.6252563 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.693766 electrons x Angstroem Tr[quadrupol] -14435.276564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014081 eV added-field ion interaction -16.192714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50348E+00 rms(broyden)= 0.50318E+00 rms(prec ) = 0.56814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1126 11.4734 2.5470 2.5470 2.1721 1.6999 1.6999 1.0459 1.0459 0.7173 0.7173 0.6643 0.6643 0.6703 0.4787 0.4787 0.3793 0.3793 0.3834 0.3579 0.1264 0.3023 0.2674 0.2555 0.2471 0.1940 0.1969 0.2141 0.1641 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.44547642 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403316.12506515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29059045 PAW double counting = 61668.70860691 -60044.89277279 entropy T*S EENTRO = 0.00635336 eigenvalues EBANDS = -2222.62896877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.65761244 eV energy without entropy = -413.66396581 energy(sigma->0) = -413.65973023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10701 total energy-change (2. order) : 0.1227533E+00 (-0.7610755E-03) number of electron 674.0000013 magnetization 3.3112477 augmentation part 199.9302296 magnetization 2.6274748 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.693634 electrons x Angstroem Tr[quadrupol] -14435.350770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014075 eV added-field ion interaction -12.050571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44043E+00 rms(broyden)= 0.44028E+00 rms(prec ) = 0.49006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1686 13.4878 2.5027 2.5027 1.9946 1.7436 1.7436 1.0994 1.0994 0.8415 0.8415 0.7192 0.7192 0.5938 0.5938 0.5193 0.5193 0.3795 0.3795 0.1264 0.3635 0.3131 0.3131 0.2694 0.2500 0.2500 0.1970 0.1941 0.1898 0.1642 0.1481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.58762415 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403309.36185484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.37678451 PAW double counting = 61670.15931103 -60046.35917694 entropy T*S EENTRO = 0.00737708 eigenvalues EBANDS = -2233.48309123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.53485913 eV energy without entropy = -413.54223621 energy(sigma->0) = -413.53731816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14627 total energy-change (2. order) :-0.6801907E+00 (-0.8986249E-02) number of electron 674.0000013 magnetization 3.2712495 augmentation part 199.6008200 magnetization 3.5293555 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.726420 electrons x Angstroem Tr[quadrupol] -14435.916370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015437 eV added-field ion interaction -10.452805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59840E+00 rms(broyden)= 0.59743E+00 rms(prec ) = 0.68944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1332 13.5516 2.5200 2.5200 2.0015 1.7199 1.7199 1.1064 1.1064 0.8264 0.8264 0.7193 0.7193 0.5931 0.5931 0.5137 0.5137 0.3795 0.3795 0.3631 0.1264 0.3129 0.3129 0.2695 0.2500 0.2500 0.0355 0.1970 0.1941 0.1900 0.1642 0.1541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.18402815 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403311.19203157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68756630 PAW double counting = 61714.88438299 -60091.72009834 entropy T*S EENTRO = 0.01103057 eigenvalues EBANDS = -2232.60809504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.21504983 eV energy without entropy = -414.22608041 energy(sigma->0) = -414.21872669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10677 total energy-change (2. order) : 0.3166384E+00 (-0.3697173E-03) number of electron 674.0000013 magnetization 3.4193301 augmentation part 199.7152473 magnetization 3.7218771 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.703697 electrons x Angstroem Tr[quadrupol] -14434.588531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014487 eV added-field ion interaction -35.320547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54246E+00 rms(broyden)= 0.54242E+00 rms(prec ) = 0.62619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1109 13.6756 2.5674 2.5674 1.9846 1.6809 1.6809 1.1234 1.1234 0.8026 0.8026 0.7199 0.7199 0.5857 0.5857 0.4815 0.4815 0.3795 0.3795 0.2422 0.2422 0.3617 0.1264 0.3060 0.3060 0.2694 0.2497 0.2497 0.1970 0.1941 0.1885 0.1642 0.1101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.31723702 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403309.55351186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97540804 PAW double counting = 61716.19821262 -60093.05239891 entropy T*S EENTRO = 0.00883386 eigenvalues EBANDS = -2209.33035932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.89841144 eV energy without entropy = -413.90724530 energy(sigma->0) = -413.90135606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10594 total energy-change (2. order) :-0.5847054E-01 (-0.2587098E-03) number of electron 674.0000013 magnetization 3.7942909 augmentation part 199.5734283 magnetization 4.2522078 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.700654 electrons x Angstroem Tr[quadrupol] -14433.997665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014362 eV added-field ion interaction -47.710699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62934E+00 rms(broyden)= 0.62925E+00 rms(prec ) = 0.72172E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1207 14.1020 2.5089 2.5089 1.8566 1.8566 1.8497 1.1143 1.1143 0.9291 0.9291 0.7180 0.7180 0.5774 0.5774 0.5807 0.5807 0.3956 0.3794 0.3794 0.3787 0.3787 0.1264 0.3211 0.2977 0.2684 0.2535 0.2478 0.2148 0.1969 0.1940 0.1642 0.1867 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.92720990 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403312.63558103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95789123 PAW double counting = 61719.34027535 -60096.21896760 entropy T*S EENTRO = 0.01661786 eigenvalues EBANDS = -2193.88249479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.95688198 eV energy without entropy = -413.97349984 energy(sigma->0) = -413.96242127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14915 total energy-change (2. order) :-0.1866529E+00 (-0.3727852E-02) number of electron 674.0000013 magnetization 4.7015086 augmentation part 200.0310585 magnetization 4.3082068 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.593130 electrons x Angstroem Tr[quadrupol] -14433.368720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010292 eV added-field ion interaction -45.697891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46949E+00 rms(broyden)= 0.46777E+00 rms(prec ) = 0.60551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1309 14.8286 2.6110 2.6110 1.9435 1.9435 1.6446 1.1692 1.1692 0.9785 0.9785 0.7171 0.7171 0.4037 0.6068 0.6068 0.5684 0.4987 0.4987 0.3794 0.3794 0.3807 0.1264 0.3286 0.2961 0.2864 0.2698 0.2485 0.2485 0.1642 0.1970 0.1943 0.1932 0.1841 0.0782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.94408776 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403294.19811573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71203590 PAW double counting = 61746.92454608 -60124.03005470 entropy T*S EENTRO = 0.00385863 eigenvalues EBANDS = -2214.03805992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.14353486 eV energy without entropy = -414.14739349 energy(sigma->0) = -414.14482107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15457 total energy-change (2. order) :-0.4531452E+00 (-0.3330167E-02) number of electron 674.0000013 magnetization 3.5024873 augmentation part 200.0332454 magnetization 2.9199062 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.579212 electrons x Angstroem Tr[quadrupol] -14432.632379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009815 eV added-field ion interaction -48.081861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33401E+00 rms(broyden)= 0.33389E+00 rms(prec ) = 0.40823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2142 17.7977 2.5655 2.5655 2.0575 2.0575 1.4576 1.4576 1.4488 0.9289 0.9289 0.7165 0.7165 0.6964 0.6964 0.4136 0.6304 0.5260 0.5260 0.3794 0.3794 0.4145 0.3627 0.1264 0.3297 0.3053 0.2706 0.2522 0.2504 0.2421 0.1970 0.1941 0.1642 0.1886 0.1764 0.0782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.56059563 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403280.51894406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.07125570 PAW double counting = 61792.23565904 -60169.78003965 entropy T*S EENTRO = 0.00519837 eigenvalues EBANDS = -2224.70857225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.59668010 eV energy without entropy = -414.60187847 energy(sigma->0) = -414.59841289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15914 total energy-change (2. order) :-0.8024775E+00 (-0.4411443E-02) number of electron 674.0000013 magnetization 2.2536773 augmentation part 200.0709017 magnetization 1.8399015 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.644587 electrons x Angstroem Tr[quadrupol] -14433.304342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012155 eV added-field ion interaction -30.430423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24815E+00 rms(broyden)= 0.24814E+00 rms(prec ) = 0.26920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2730 20.6124 2.4026 2.4026 2.0991 2.0991 1.5696 1.5696 1.5157 0.9770 0.9770 0.7170 0.7170 0.7344 0.7344 0.4181 0.6208 0.5048 0.5048 0.3794 0.3794 0.4219 0.3569 0.3569 0.1264 0.3137 0.3137 0.2692 0.2539 0.2481 0.2379 0.0782 0.1970 0.1941 0.1877 0.1642 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.20969268 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403261.48775486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.05138115 PAW double counting = 61792.69107796 -60170.56757818 entropy T*S EENTRO = 0.00376709 eigenvalues EBANDS = -2260.83791059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39915765 eV energy without entropy = -415.40292474 energy(sigma->0) = -415.40041334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14659 total energy-change (2. order) :-0.2626151E+00 (-0.1924057E-02) number of electron 674.0000013 magnetization 2.4130563 augmentation part 200.0803465 magnetization 2.2303166 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.641466 electrons x Angstroem Tr[quadrupol] -14433.016393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012038 eV added-field ion interaction -39.852553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21062E+00 rms(broyden)= 0.21062E+00 rms(prec ) = 0.24053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2727 21.2921 2.3554 2.3554 2.1078 2.1078 1.6651 1.6000 1.6000 0.9768 0.9768 0.7174 0.7174 0.7538 0.7538 0.4206 0.6284 0.4994 0.4994 0.3794 0.3794 0.4431 0.4431 0.3758 0.1264 0.3376 0.3001 0.3001 0.2686 0.2494 0.2494 0.0782 0.2191 0.1970 0.1941 0.1874 0.1642 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.78767987 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403257.22998649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67290915 PAW double counting = 61787.57830607 -60165.57239146 entropy T*S EENTRO = 0.00265354 eigenvalues EBANDS = -2255.43911052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66177273 eV energy without entropy = -415.66442626 energy(sigma->0) = -415.66265724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11859 total energy-change (2. order) :-0.1976188E+00 (-0.4223459E-03) number of electron 674.0000013 magnetization 2.6318385 augmentation part 200.0762417 magnetization 2.4104132 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.613457 electrons x Angstroem Tr[quadrupol] -14432.438843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011009 eV added-field ion interaction -43.603366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20416E+00 rms(broyden)= 0.20416E+00 rms(prec ) = 0.23639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2587 21.4750 2.3330 2.3330 2.0883 2.0883 1.7422 1.6457 1.6457 0.9920 0.9920 0.7177 0.7177 0.7693 0.7693 0.4217 0.6267 0.5338 0.5338 0.4836 0.4836 0.3794 0.3794 0.3589 0.3589 0.1264 0.3086 0.3086 0.2709 0.2518 0.2518 0.2450 0.0782 0.1941 0.1970 0.2041 0.1872 0.1642 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.03789537 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403249.61023010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42807159 PAW double counting = 61798.13988690 -60176.19804747 entropy T*S EENTRO = 0.00286802 eigenvalues EBANDS = -2259.19800299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85939156 eV energy without entropy = -415.86225958 energy(sigma->0) = -415.86034757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11691 total energy-change (2. order) :-0.1257822E+00 (-0.4052385E-03) number of electron 674.0000013 magnetization 2.7845038 augmentation part 200.0789252 magnetization 2.5130684 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.581817 electrons x Angstroem Tr[quadrupol] -14431.994321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009903 eV added-field ion interaction -43.090381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20427E+00 rms(broyden)= 0.20427E+00 rms(prec ) = 0.23978E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2522 21.6327 2.2793 2.2793 2.0536 2.0536 1.8043 1.7541 1.7541 1.0348 1.0348 0.7175 0.7175 0.8295 0.8295 0.4224 0.6201 0.6201 0.5904 0.5334 0.5334 0.3794 0.3794 0.3949 0.3700 0.1264 0.3349 0.3056 0.2904 0.2681 0.2514 0.2484 0.0782 0.2251 0.1970 0.1941 0.1876 0.1642 0.1762 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.55198645 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403238.88644624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.24661075 PAW double counting = 61806.09298250 -60184.21431073 entropy T*S EENTRO = 0.00270739 eigenvalues EBANDS = -2270.31687099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98517376 eV energy without entropy = -415.98788116 energy(sigma->0) = -415.98607623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13100 total energy-change (2. order) :-0.5311520E-01 (-0.1096579E-02) number of electron 674.0000013 magnetization 2.6152369 augmentation part 200.1019841 magnetization 2.3012044 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.526312 electrons x Angstroem Tr[quadrupol] -14431.383767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008104 eV added-field ion interaction -37.409234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21404E+00 rms(broyden)= 0.21404E+00 rms(prec ) = 0.25324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2370 21.7713 2.2487 2.2487 2.1514 2.1514 1.7715 1.7184 1.7184 1.0279 1.0279 0.8978 0.8978 0.7170 0.7170 0.4227 0.6686 0.6686 0.5728 0.5151 0.5151 0.3794 0.3794 0.4285 0.1264 0.3492 0.3252 0.3252 0.2957 0.2957 0.2678 0.2490 0.2490 0.0782 0.2196 0.1970 0.1941 0.1875 0.1642 0.1730 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.23493317 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403216.00808165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07820133 PAW double counting = 61815.15288261 -60193.41847299 entropy T*S EENTRO = 0.00308711 eigenvalues EBANDS = -2298.61900565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03828896 eV energy without entropy = -416.04137607 energy(sigma->0) = -416.03931800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12466 total energy-change (2. order) : 0.8012961E-01 (-0.8339908E-03) number of electron 674.0000013 magnetization 2.4677703 augmentation part 200.1295768 magnetization 2.1803591 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.479162 electrons x Angstroem Tr[quadrupol] -14430.939962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006717 eV added-field ion interaction -32.628307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22852E+00 rms(broyden)= 0.22852E+00 rms(prec ) = 0.27100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2263 21.8800 2.2263 2.2263 2.3060 2.3060 1.7799 1.6294 1.6294 1.0822 1.0822 0.8972 0.8972 0.7164 0.7164 0.4228 0.7213 0.7213 0.5605 0.4982 0.4982 0.4777 0.3794 0.3794 0.3783 0.3783 0.3589 0.1264 0.3038 0.3038 0.0782 0.2690 0.2495 0.2495 0.2347 0.2326 0.1970 0.1941 0.1876 0.1642 0.1723 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.01724666 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403197.27195025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07479879 PAW double counting = 61819.53666407 -60197.91027881 entropy T*S EENTRO = 0.00277745 eigenvalues EBANDS = -2321.94558437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95815935 eV energy without entropy = -415.96093680 energy(sigma->0) = -415.95908517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12155 total energy-change (2. order) : 0.8271770E-01 (-0.9871049E-03) number of electron 674.0000013 magnetization 2.5186315 augmentation part 200.1534429 magnetization 2.2618912 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.424359 electrons x Angstroem Tr[quadrupol] -14430.353067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005268 eV added-field ion interaction -28.896494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25376E+00 rms(broyden)= 0.25376E+00 rms(prec ) = 0.29801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2010 21.8747 2.2219 2.2219 2.3255 2.3255 1.7643 1.6263 1.6263 1.0889 1.0889 0.8800 0.8800 0.7162 0.7162 0.7317 0.7317 0.4229 0.5634 0.4818 0.4818 0.4615 0.3794 0.3794 0.3880 0.3880 0.3598 0.1264 0.3051 0.3051 0.0782 0.2686 0.2487 0.2487 0.2352 0.2352 0.1970 0.1941 0.1887 0.1846 0.1723 0.1642 0.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.75050856 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403178.65736820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09312665 PAW double counting = 61823.54526237 -60201.98542334 entropy T*S EENTRO = 0.00270730 eigenvalues EBANDS = -2344.16242210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87544165 eV energy without entropy = -415.87814895 energy(sigma->0) = -415.87634409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11097 total energy-change (2. order) : 0.6392422E-01 (-0.3202163E-03) number of electron 674.0000013 magnetization 2.4919639 augmentation part 200.1616796 magnetization 2.2294223 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.393796 electrons x Angstroem Tr[quadrupol] -14430.067519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004537 eV added-field ion interaction -26.815338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27380E+00 rms(broyden)= 0.27380E+00 rms(prec ) = 0.32065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2055 21.9204 2.2325 2.2325 2.3134 2.3134 1.8514 1.6417 1.6417 1.1208 1.1208 0.7674 0.9514 0.9514 0.7168 0.7168 0.4231 0.7231 0.7231 0.5709 0.5248 0.5248 0.4901 0.3794 0.3794 0.4093 0.4093 0.3668 0.1264 0.3123 0.3123 0.0782 0.2811 0.2691 0.2525 0.2482 0.2367 0.2230 0.1970 0.1941 0.1876 0.1642 0.1722 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.83239576 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403170.42332091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14249247 PAW double counting = 61826.14891723 -60204.60380167 entropy T*S EENTRO = 0.00276936 eigenvalues EBANDS = -2354.44913678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81151743 eV energy without entropy = -415.81428679 energy(sigma->0) = -415.81244055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10536 total energy-change (2. order) : 0.3922708E-01 (-0.2182306E-04) number of electron 674.0000013 magnetization 2.2983552 augmentation part 200.1615000 magnetization 2.0399854 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.398152 electrons x Angstroem Tr[quadrupol] -14430.100926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004638 eV added-field ion interaction -27.111968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26980E+00 rms(broyden)= 0.26980E+00 rms(prec ) = 0.31617E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2166 21.9561 2.4422 2.4422 2.2388 2.2388 1.7610 1.6917 1.6917 1.5156 1.1780 1.1780 0.9855 0.9855 0.7170 0.7170 0.7294 0.7294 0.4230 0.5397 0.5397 0.5656 0.4949 0.4949 0.3794 0.3794 0.3825 0.3825 0.1264 0.3283 0.3283 0.2912 0.2912 0.0782 0.2678 0.2496 0.2496 0.2314 0.2262 0.1970 0.1941 0.1876 0.1642 0.1722 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.53566517 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403171.24944466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18140909 PAW double counting = 61825.61604718 -60204.07052073 entropy T*S EENTRO = 0.00272797 eigenvalues EBANDS = -2353.32634148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77229036 eV energy without entropy = -415.77501833 energy(sigma->0) = -415.77319968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12632 total energy-change (2. order) :-0.1063268E-01 (-0.5463117E-03) number of electron 674.0000013 magnetization 2.6508210 augmentation part 200.1566049 magnetization 2.4171720 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.436641 electrons x Angstroem Tr[quadrupol] -14430.437680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005578 eV added-field ion interaction -25.824538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23084E+00 rms(broyden)= 0.23084E+00 rms(prec ) = 0.26849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2395 21.2123 3.1465 2.2449 2.0571 2.0571 1.9457 1.7438 1.7438 1.0051 1.0051 0.3802 0.9053 0.9053 0.7399 0.7399 0.6685 0.6685 0.4389 0.4389 0.4580 0.4580 0.0704 0.4152 0.3819 0.3819 0.3026 0.3026 0.2935 0.2619 0.2619 0.1537 0.2454 0.2310 0.2219 0.1666 0.1690 0.1829 0.1829 0.1969 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.82215513 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403175.04231746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15944753 PAW double counting = 61825.99238223 -60204.47323812 entropy T*S EENTRO = 0.00251266 eigenvalues EBANDS = -2350.78203211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78292303 eV energy without entropy = -415.78543569 energy(sigma->0) = -415.78376058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16862 total energy-change (2. order) :-0.1548281E+00 (-0.2801137E-02) number of electron 674.0000013 magnetization 0.9244812 augmentation part 200.1631122 magnetization 0.5769584 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.399463 electrons x Angstroem Tr[quadrupol] -14429.476161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004668 eV added-field ion interaction -22.433865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16597E+00 rms(broyden)= 0.16597E+00 rms(prec ) = 0.18796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2690 22.3739 2.6076 3.1917 2.0880 2.0880 2.0350 1.8217 1.8217 0.9967 0.9967 0.9928 0.9928 0.4018 0.7523 0.7523 0.6713 0.6713 0.4420 0.4420 0.4719 0.4719 0.0687 0.4256 0.3867 0.3867 0.3307 0.3098 0.2872 0.2872 0.2537 0.2537 0.2450 0.1572 0.2309 0.2207 0.1688 0.1658 0.1896 0.1896 0.1968 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.21373768 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403149.71703193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88511818 PAW double counting = 61849.30272167 -60228.03582528 entropy T*S EENTRO = 0.00260771 eigenvalues EBANDS = -2379.12724630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93775118 eV energy without entropy = -415.94035888 energy(sigma->0) = -415.93862041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17113 total energy-change (2. order) :-0.1730099E+00 (-0.5688692E-02) number of electron 674.0000013 magnetization 0.1154375 augmentation part 200.1678952 magnetization 0.0700625 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.473302 electrons x Angstroem Tr[quadrupol] -14429.788302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006554 eV added-field ion interaction -26.580675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78825E-01 rms(broyden)= 0.78817E-01 rms(prec ) = 0.96017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2750 22.8049 2.6906 3.1138 2.1019 2.1019 2.2203 1.8473 1.8473 1.1720 1.1720 0.9651 0.9651 0.4095 0.7347 0.7347 0.6609 0.6609 0.6209 0.4529 0.4529 0.4543 0.4543 0.0673 0.4276 0.3824 0.3824 0.3111 0.2937 0.2937 0.2839 0.1573 0.1688 0.1658 0.1882 0.1882 0.1931 0.1968 0.2635 0.2220 0.2310 0.2493 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.06504231 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403154.59576304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64034151 PAW double counting = 61834.32530553 -60213.05400037 entropy T*S EENTRO = 0.00094207 eigenvalues EBANDS = -2370.03079616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11076105 eV energy without entropy = -416.11170312 energy(sigma->0) = -416.11107507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16161 total energy-change (2. order) :-0.1865145E+00 (-0.1822577E-02) number of electron 674.0000013 magnetization 0.4173375 augmentation part 200.1658951 magnetization 0.5189825 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.502798 electrons x Angstroem Tr[quadrupol] -14429.733933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007396 eV added-field ion interaction -26.736987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70637E-01 rms(broyden)= 0.70625E-01 rms(prec ) = 0.73934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2655 22.7400 2.6842 3.1699 2.0886 2.0886 2.2645 1.8151 1.8151 1.3661 1.3661 0.9595 0.9595 0.4097 0.7571 0.7571 0.6945 0.6519 0.6519 0.4560 0.4560 0.4986 0.4986 0.0684 0.4179 0.4179 0.3842 0.3402 0.3034 0.3034 0.2976 0.2899 0.1563 0.1735 0.1735 0.1657 0.1857 0.1968 0.1936 0.2219 0.2297 0.2443 0.2495 0.2558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.90788785 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403152.59122773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40903141 PAW double counting = 61826.86519939 -60205.55002708 entropy T*S EENTRO = 0.00099597 eigenvalues EBANDS = -2371.87730249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29727557 eV energy without entropy = -416.29827153 energy(sigma->0) = -416.29760756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14625 total energy-change (2. order) :-0.1968839E+00 (-0.4219406E-03) number of electron 674.0000013 magnetization 0.5918731 augmentation part 200.1616704 magnetization 0.6258856 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.470807 electrons x Angstroem Tr[quadrupol] -14429.137042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006485 eV added-field ion interaction -23.631126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60839E-01 rms(broyden)= 0.60838E-01 rms(prec ) = 0.67501E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2732 22.9435 2.6605 3.4698 2.1015 2.1015 2.3799 1.7669 1.7669 1.4885 1.4885 0.9734 0.9734 0.4127 0.8651 0.8651 0.7085 0.7085 0.6605 0.6605 0.4547 0.4547 0.4466 0.4466 0.4509 0.0687 0.3675 0.3675 0.3429 0.3075 0.3075 0.2982 0.1557 0.1732 0.1732 0.1657 0.1856 0.1968 0.1936 0.2218 0.2304 0.2638 0.2606 0.2431 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.01466054 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403140.49190447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21276025 PAW double counting = 61831.88213170 -60210.52043563 entropy T*S EENTRO = 0.00049674 eigenvalues EBANDS = -2387.13003574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49415950 eV energy without entropy = -416.49465624 energy(sigma->0) = -416.49432508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15507 total energy-change (2. order) :-0.3706776E-01 (-0.1205686E-02) number of electron 674.0000013 magnetization -0.1850739 augmentation part 200.1683806 magnetization -0.2030590 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.392037 electrons x Angstroem Tr[quadrupol] -14427.981585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004496 eV added-field ion interaction -19.677461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39061E-01 rms(broyden)= 0.39051E-01 rms(prec ) = 0.42218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1477 17.8269 3.2306 2.0114 2.4587 2.1786 2.1786 1.4067 1.4067 0.4565 1.0780 1.0780 0.7706 0.7706 0.8360 0.6688 0.5778 0.5778 0.4877 0.4877 0.0542 0.4198 0.4198 0.4179 0.3660 0.3660 0.1337 0.3323 0.1723 0.1658 0.1658 0.1863 0.1956 0.2037 0.2896 0.2896 0.2727 0.2575 0.2294 0.2400 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.97031350 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403115.67711598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16069261 PAW double counting = 61840.12000234 -60218.73349728 entropy T*S EENTRO = 0.00054973 eigenvalues EBANDS = -2415.91033929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53122726 eV energy without entropy = -416.53177699 energy(sigma->0) = -416.53141051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14873 total energy-change (2. order) :-0.6416036E-01 (-0.4546162E-03) number of electron 674.0000013 magnetization -0.4058524 augmentation part 200.1839752 magnetization -0.2847856 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.373090 electrons x Angstroem Tr[quadrupol] -14427.602733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004072 eV added-field ion interaction -16.500134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45088E-01 rms(broyden)= 0.45086E-01 rms(prec ) = 0.46433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1825 18.2885 4.4404 1.9851 2.1391 2.1391 2.3704 1.7599 1.2718 1.1842 1.1842 0.4560 0.8579 0.8579 0.7777 0.7777 0.5757 0.5757 0.5381 0.4581 0.4581 0.0542 0.4638 0.4466 0.3684 0.3684 0.3464 0.1371 0.3139 0.1658 0.1665 0.1744 0.1836 0.1942 0.1979 0.2911 0.2741 0.2741 0.2573 0.2293 0.2401 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.14806438 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403101.45203222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04205392 PAW double counting = 61839.91187378 -60218.56336246 entropy T*S EENTRO = 0.00109909 eigenvalues EBANDS = -2433.22125121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59538762 eV energy without entropy = -416.59648670 energy(sigma->0) = -416.59575398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14173 total energy-change (2. order) :-0.7006911E-01 (-0.4699844E-03) number of electron 674.0000013 magnetization -0.2193691 augmentation part 200.1906009 magnetization -0.0730536 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.335696 electrons x Angstroem Tr[quadrupol] -14426.788803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003297 eV added-field ion interaction -13.844772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45486E-01 rms(broyden)= 0.45485E-01 rms(prec ) = 0.46772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2080 18.3723 5.5598 2.0166 2.1488 2.1488 2.3783 1.9961 1.2597 1.2597 1.2390 0.4335 0.8745 0.8745 0.7761 0.7761 0.7026 0.4745 0.4745 0.5772 0.5772 0.0524 0.4619 0.4619 0.3980 0.3980 0.3688 0.3433 0.1376 0.3096 0.2918 0.1658 0.1663 0.1727 0.1855 0.1958 0.2008 0.2681 0.2681 0.2573 0.2298 0.2396 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.80420166 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403083.66700869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94739741 PAW double counting = 61843.42561046 -60222.07953651 entropy T*S EENTRO = 0.00129663 eigenvalues EBANDS = -2453.63558479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66545673 eV energy without entropy = -416.66675335 energy(sigma->0) = -416.66588894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13639 total energy-change (2. order) :-0.6848998E-01 (-0.2817680E-03) number of electron 674.0000013 magnetization 0.0780154 augmentation part 200.1906747 magnetization 0.1779435 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.312468 electrons x Angstroem Tr[quadrupol] -14426.267980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002856 eV added-field ion interaction -11.954518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36358E-01 rms(broyden)= 0.36357E-01 rms(prec ) = 0.37694E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2413 18.4856 6.8815 2.1485 2.2304 2.2304 2.4377 2.1630 1.3213 1.3213 0.3861 1.1284 1.0199 0.7818 0.7818 0.8470 0.8470 0.6208 0.5235 0.5235 0.0497 0.5037 0.4809 0.4809 0.4114 0.4114 0.3685 0.3537 0.1372 0.3220 0.1721 0.1660 0.1660 0.1859 0.1959 0.2014 0.2910 0.2928 0.2682 0.2682 0.2301 0.2574 0.2377 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.69489684 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403073.38478182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87826943 PAW double counting = 61847.74696016 -60226.40680617 entropy T*S EENTRO = 0.00104229 eigenvalues EBANDS = -2465.80169455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73394670 eV energy without entropy = -416.73498900 energy(sigma->0) = -416.73429413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14074 total energy-change (2. order) :-0.9231234E-01 (-0.3853533E-03) number of electron 674.0000013 magnetization 0.1191224 augmentation part 200.1851022 magnetization 0.1438882 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.302428 electrons x Angstroem Tr[quadrupol] -14425.860082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002676 eV added-field ion interaction -10.668081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26591E-01 rms(broyden)= 0.26590E-01 rms(prec ) = 0.29159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2646 19.1983 7.4225 2.2742 2.2743 2.2743 2.5109 2.1740 1.3916 1.3916 1.1302 1.1302 0.3611 0.8615 0.8615 0.7456 0.7456 0.6213 0.6213 0.5135 0.5135 0.0479 0.5175 0.4582 0.4582 0.4131 0.4131 0.3648 0.3476 0.1417 0.3146 0.1656 0.1662 0.1766 0.1844 0.1941 0.1991 0.2916 0.2792 0.2310 0.2389 0.2439 0.2610 0.2610 0.2577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.98151431 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403066.87467652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79602969 PAW double counting = 61851.28220701 -60229.94027952 entropy T*S EENTRO = 0.00074469 eigenvalues EBANDS = -2473.60996583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82625905 eV energy without entropy = -416.82700374 energy(sigma->0) = -416.82650728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12235 total energy-change (2. order) :-0.3570008E-01 (-0.1074855E-03) number of electron 674.0000013 magnetization 0.1596279 augmentation part 200.1802467 magnetization 0.1617839 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.310159 electrons x Angstroem Tr[quadrupol] -14425.899933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002814 eV added-field ion interaction -10.015406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22214E-01 rms(broyden)= 0.22214E-01 rms(prec ) = 0.26535E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0410 12.1025 4.7208 1.9395 2.6703 1.5554 1.5554 1.9307 1.7950 0.4085 1.0460 1.0460 0.9078 0.7538 0.7538 0.7136 0.6927 0.5074 0.5074 0.0573 0.5155 0.4520 0.4520 0.4520 0.1185 0.3404 0.3404 0.3428 0.1648 0.1648 0.1703 0.1875 0.2006 0.3046 0.2715 0.2654 0.2654 0.2286 0.2379 0.2476 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.63405067 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403067.94744773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76711573 PAW double counting = 61850.13480077 -60228.78163690 entropy T*S EENTRO = 0.00059472 eigenvalues EBANDS = -2473.20760349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86195913 eV energy without entropy = -416.86255384 energy(sigma->0) = -416.86215737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10922 total energy-change (2. order) :-0.1230238E-01 (-0.3258397E-04) number of electron 674.0000013 magnetization 0.1549297 augmentation part 200.1792285 magnetization 0.1352579 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.317206 electrons x Angstroem Tr[quadrupol] -14426.062040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002944 eV added-field ion interaction -9.296533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16372E-01 rms(broyden)= 0.16372E-01 rms(prec ) = 0.18266E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0566 12.0067 5.5154 1.9723 2.7081 1.9132 1.9132 1.5452 1.5452 1.1461 1.1461 0.4278 0.7572 0.7572 0.8830 0.7633 0.7633 0.5330 0.5330 0.5984 0.5231 0.4390 0.4390 0.0683 0.0980 0.3624 0.3624 0.3419 0.1651 0.1651 0.1679 0.1874 0.2007 0.3145 0.3025 0.2720 0.2720 0.2286 0.2543 0.2379 0.2474 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.35279399 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403070.39703494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76256702 PAW double counting = 61848.47218047 -60227.12055549 entropy T*S EENTRO = 0.00061954 eigenvalues EBANDS = -2471.48299922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87426151 eV energy without entropy = -416.87488105 energy(sigma->0) = -416.87446803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12271 total energy-change (2. order) :-0.3083451E-01 (-0.1294998E-03) number of electron 674.0000013 magnetization 0.0934320 augmentation part 200.1789424 magnetization 0.0653479 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.330518 electrons x Angstroem Tr[quadrupol] -14425.586207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003196 eV added-field ion interaction -20.534192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16146E-01 rms(broyden)= 0.16145E-01 rms(prec ) = 0.19300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0667 12.2309 5.9709 1.9992 2.7274 1.9263 1.9263 1.5130 1.5130 1.2450 1.2450 0.4324 0.7730 0.7730 0.8556 0.8187 0.8187 0.5520 0.5520 0.6391 0.5676 0.4383 0.4383 0.4445 0.0699 0.0988 0.3706 0.3298 0.3298 0.1653 0.1653 0.1681 0.1875 0.2008 0.3024 0.2803 0.2730 0.2509 0.2509 0.2288 0.2385 0.2427 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.11488342 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403072.67270019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73505922 PAW double counting = 61845.84774239 -60224.49181952 entropy T*S EENTRO = 0.00058646 eigenvalues EBANDS = -2457.97701490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90509602 eV energy without entropy = -416.90568247 energy(sigma->0) = -416.90529150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.1681667E-01 (-0.4974068E-04) number of electron 674.0000013 magnetization 0.0539817 augmentation part 200.1801793 magnetization 0.0326802 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.339169 electrons x Angstroem Tr[quadrupol] -14425.364919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003365 eV added-field ion interaction -26.131370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19295E-01 rms(broyden)= 0.19295E-01 rms(prec ) = 0.23220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0727 12.3967 6.0658 1.9988 2.7283 1.9851 1.9851 1.4945 1.4945 1.6997 0.4333 1.0177 1.0177 0.9428 0.7363 0.7363 0.8466 0.7207 0.5563 0.5563 0.5615 0.4525 0.4525 0.4667 0.0643 0.4323 0.0958 0.3601 0.3432 0.3213 0.1651 0.1651 0.1687 0.1872 0.1994 0.2070 0.3024 0.2774 0.2733 0.2288 0.2388 0.2532 0.2482 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.51753589 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403073.73398411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71843551 PAW double counting = 61844.52850977 -60223.17418378 entropy T*S EENTRO = 0.00060518 eigenvalues EBANDS = -2451.31699825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92191269 eV energy without entropy = -416.92251787 energy(sigma->0) = -416.92211442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10095 total energy-change (2. order) :-0.9805038E-02 (-0.1556841E-04) number of electron 674.0000013 magnetization 0.0150598 augmentation part 200.1810300 magnetization 0.0004410 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.342250 electrons x Angstroem Tr[quadrupol] -14425.810058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003427 eV added-field ion interaction -18.199624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19898E-01 rms(broyden)= 0.19898E-01 rms(prec ) = 0.23748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0875 13.0528 6.0280 2.0944 2.7651 2.0671 2.0671 1.5438 1.5438 1.4873 1.3210 1.1884 0.3834 0.7472 0.7472 0.8776 0.8776 0.7982 0.5334 0.5334 0.6022 0.5250 0.4590 0.4590 0.0680 0.4390 0.0951 0.3927 0.3521 0.3414 0.1651 0.1651 0.1688 0.1875 0.1875 0.2033 0.3158 0.2282 0.2382 0.2538 0.2468 0.2468 0.2741 0.2773 0.2995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.44921963 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403074.34619025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70969462 PAW double counting = 61843.88624414 -60222.53238430 entropy T*S EENTRO = 0.00058442 eigenvalues EBANDS = -2458.63705310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93171773 eV energy without entropy = -416.93230215 energy(sigma->0) = -416.93191253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9400 total energy-change (2. order) :-0.8919924E-02 (-0.1464565E-04) number of electron 674.0000013 magnetization 0.0117756 augmentation part 200.1826233 magnetization 0.0053669 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.341502 electrons x Angstroem Tr[quadrupol] -14426.003891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003412 eV added-field ion interaction -14.084240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17034E-01 rms(broyden)= 0.17034E-01 rms(prec ) = 0.20791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0226 11.1379 4.1736 2.5553 1.1434 1.6572 1.6572 1.7990 1.6938 1.6938 0.6594 1.1521 1.1066 0.6901 0.6901 0.7211 0.7211 0.7304 0.7304 0.6216 0.5192 0.0690 0.0690 0.4381 0.4381 0.3816 0.3396 0.1656 0.1667 0.1688 0.1871 0.1962 0.3219 0.3048 0.2930 0.2792 0.2756 0.2266 0.2355 0.2456 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.56461858 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403073.89925781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70362210 PAW double counting = 61844.30367436 -60222.95404578 entropy T*S EENTRO = 0.00059793 eigenvalues EBANDS = -2463.19801414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94063765 eV energy without entropy = -416.94123558 energy(sigma->0) = -416.94083696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9785 total energy-change (2. order) :-0.7000402E-02 (-0.2346512E-04) number of electron 674.0000013 magnetization -0.0047090 augmentation part 200.1842306 magnetization -0.0091336 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.338062 electrons x Angstroem Tr[quadrupol] -14426.063976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003343 eV added-field ion interaction -11.925049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11693E-01 rms(broyden)= 0.11693E-01 rms(prec ) = 0.14565E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0422 11.9024 3.9580 2.6829 1.1047 1.9683 1.9683 1.6586 1.6586 1.7931 0.6729 1.3748 1.0385 0.8395 0.6984 0.6984 0.7559 0.6897 0.6897 0.5769 0.5769 0.0695 0.0695 0.4916 0.4046 0.3876 0.3876 0.1656 0.1670 0.1692 0.1833 0.1873 0.3299 0.3157 0.3023 0.2857 0.2776 0.2756 0.2265 0.2357 0.2445 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.72387820 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403072.83578474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70021602 PAW double counting = 61844.81053094 -60223.46284846 entropy T*S EENTRO = 0.00064516 eigenvalues EBANDS = -2466.42244228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94763805 eV energy without entropy = -416.94828321 energy(sigma->0) = -416.94785311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9110 total energy-change (2. order) :-0.3950291E-02 (-0.1027083E-04) number of electron 674.0000013 magnetization -0.0055793 augmentation part 200.1850134 magnetization -0.0058783 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.337123 electrons x Angstroem Tr[quadrupol] -14425.575488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003325 eV added-field ion interaction -20.944556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91807E-02 rms(broyden)= 0.91805E-02 rms(prec ) = 0.11522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0443 12.0034 4.0752 2.7580 2.0752 2.0752 1.6619 1.6619 0.9973 1.7963 0.7542 1.3820 1.0251 0.8854 0.7549 0.7549 0.6750 0.6750 0.7447 0.6226 0.6226 0.5094 0.0686 0.0686 0.4308 0.4308 0.3778 0.3778 0.1656 0.1670 0.1692 0.1800 0.1873 0.3245 0.3155 0.3027 0.2845 0.2751 0.2751 0.2292 0.2300 0.2473 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.70438985 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403072.22964536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69780218 PAW double counting = 61845.05925440 -60223.71190773 entropy T*S EENTRO = 0.00066304 eigenvalues EBANDS = -2458.01031184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95158834 eV energy without entropy = -416.95225139 energy(sigma->0) = -416.95180936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7484 total energy-change (2. order) :-0.1474222E-02 (-0.2590614E-05) number of electron 674.0000013 magnetization 0.0016726 augmentation part 200.1848523 magnetization 0.0016879 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.337535 electrons x Angstroem Tr[quadrupol] -14425.423180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003333 eV added-field ion interaction -23.991382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86186E-02 rms(broyden)= 0.86184E-02 rms(prec ) = 0.10670E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0436 12.0059 4.5202 2.7726 2.0892 2.0892 0.9771 1.5936 1.5936 1.8041 0.7659 1.2541 1.2541 0.9710 0.8045 0.8045 0.6689 0.6689 0.7385 0.6494 0.6494 0.5585 0.0680 0.0680 0.5013 0.4110 0.3771 0.3771 0.1653 0.1665 0.1691 0.1797 0.1880 0.3287 0.3158 0.3079 0.2079 0.2841 0.2753 0.2753 0.2399 0.2399 0.2498 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.65755607 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403072.32351967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69831706 PAW double counting = 61845.21124231 -60223.86341130 entropy T*S EENTRO = 0.00067609 eigenvalues EBANDS = -2454.87209025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95306257 eV energy without entropy = -416.95373865 energy(sigma->0) = -416.95328793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6918 total energy-change (2. order) :-0.7294934E-03 (-0.1703387E-05) number of electron 674.0000013 magnetization 0.0038750 augmentation part 200.1849472 magnetization 0.0025312 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.336636 electrons x Angstroem Tr[quadrupol] -14425.470049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003315 eV added-field ion interaction -22.923054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75909E-02 rms(broyden)= 0.75908E-02 rms(prec ) = 0.92551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0631 12.2170 5.1877 2.7684 2.1461 2.1461 1.8839 1.5162 1.5162 0.9052 0.8312 1.4764 1.4764 1.0710 0.6860 0.6860 0.7420 0.7420 0.7297 0.7297 0.6380 0.6380 0.0672 0.0672 0.4931 0.4398 0.4398 0.3803 0.3803 0.1643 0.1664 0.1686 0.1762 0.1797 0.1876 0.3247 0.3150 0.2974 0.2842 0.2747 0.2747 0.2313 0.2405 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.72590123 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403072.23366731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69945682 PAW double counting = 61845.21634742 -60223.86736218 entropy T*S EENTRO = 0.00067301 eigenvalues EBANDS = -2456.03330816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95379206 eV energy without entropy = -416.95446507 energy(sigma->0) = -416.95401640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6528 total energy-change (2. order) :-0.5787336E-03 (-0.9066188E-06) number of electron 674.0000013 magnetization 0.0114609 augmentation part 200.1850409 magnetization 0.0095499 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.336272 electrons x Angstroem Tr[quadrupol] -14425.619763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003308 eV added-field ion interaction -19.888329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72945E-02 rms(broyden)= 0.72944E-02 rms(prec ) = 0.88505E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0062 8.8350 5.7772 2.2327 2.2327 2.2076 1.1345 1.8861 1.8196 0.5492 1.1191 1.0736 1.0736 0.8788 0.6912 0.6912 0.6866 0.6866 0.6445 0.5482 0.5482 0.0733 0.0733 0.4025 0.3745 0.1644 0.1694 0.1694 0.1809 0.1997 0.3353 0.3353 0.3281 0.3041 0.3041 0.2752 0.2752 0.2343 0.2392 0.2478 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.76063362 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403072.17553755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70001106 PAW double counting = 61845.23759164 -60223.88835924 entropy T*S EENTRO = 0.00067701 eigenvalues EBANDS = -2459.12755444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95437079 eV energy without entropy = -416.95504780 energy(sigma->0) = -416.95459646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6106 total energy-change (2. order) :-0.2836439E-03 (-0.8336169E-06) number of electron 674.0000013 magnetization 0.0006896 augmentation part 200.1853838 magnetization -0.0024413 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.335199 electrons x Angstroem Tr[quadrupol] -14425.658410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003287 eV added-field ion interaction -18.824782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67837E-02 rms(broyden)= 0.67836E-02 rms(prec ) = 0.82849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0108 9.0649 5.5229 2.5308 2.5308 2.1847 0.9364 1.8627 1.8627 0.7014 1.1571 1.1571 1.0516 0.8895 0.6924 0.6924 0.7033 0.7033 0.6530 0.5744 0.5364 0.5364 0.0705 0.0705 0.4053 0.3741 0.1644 0.1694 0.1694 0.1813 0.2003 0.3504 0.3246 0.3131 0.3131 0.2346 0.2381 0.2472 0.2472 0.2772 0.2772 0.2711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.82420197 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403071.87267295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70020191 PAW double counting = 61845.23976674 -60223.89048510 entropy T*S EENTRO = 0.00068200 eigenvalues EBANDS = -2460.49451612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95465444 eV energy without entropy = -416.95533644 energy(sigma->0) = -416.95488177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6198 total energy-change (2. order) :-0.1982725E-03 (-0.5562402E-06) number of electron 674.0000013 magnetization 0.0051988 augmentation part 200.1858870 magnetization 0.0043566 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.334622 electrons x Angstroem Tr[quadrupol] -14425.905624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003276 eV added-field ion interaction -13.800490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64035E-02 rms(broyden)= 0.64034E-02 rms(prec ) = 0.78372E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0170 9.1267 5.7288 2.6257 2.6257 2.2288 1.0973 1.9403 1.9403 0.5746 1.2157 1.2157 1.0397 0.9160 0.6859 0.6859 0.7197 0.7197 0.7061 0.6706 0.5483 0.5483 0.0737 0.0737 0.4081 0.3734 0.3552 0.1645 0.1699 0.1699 0.1807 0.1960 0.3287 0.3118 0.3118 0.2912 0.2760 0.2760 0.2305 0.2374 0.2374 0.2419 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.84850485 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403071.65992444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69997023 PAW double counting = 61845.12075054 -60223.77148663 entropy T*S EENTRO = 0.00068386 eigenvalues EBANDS = -2465.73151823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95485271 eV energy without entropy = -416.95553657 energy(sigma->0) = -416.95508066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4787 total energy-change (2. order) :-0.2437098E-04 (-0.3010044E-06) number of electron 674.0000013 magnetization 0.0038489 augmentation part 200.1861188 magnetization 0.0021939 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.333683 electrons x Angstroem Tr[quadrupol] -14425.995802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003257 eV added-field ion interaction -11.770608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61844E-02 rms(broyden)= 0.61843E-02 rms(prec ) = 0.76097E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0277 9.1267 4.7264 4.7264 2.2461 2.0500 2.0500 1.8892 0.8548 0.8548 1.3095 1.3095 1.0403 0.8945 0.8945 0.6657 0.6657 0.7686 0.6839 0.6839 0.5522 0.5522 0.5333 0.0660 0.0660 0.4080 0.3683 0.3683 0.1645 0.1696 0.1696 0.1821 0.1894 0.3272 0.3075 0.3075 0.2218 0.2759 0.2759 0.2778 0.2332 0.2443 0.2443 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.87840567 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403071.39024455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70005480 PAW double counting = 61845.15655024 -60223.80744910 entropy T*S EENTRO = 0.00068560 eigenvalues EBANDS = -2468.03104685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95487708 eV energy without entropy = -416.95556268 energy(sigma->0) = -416.95510561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5839 total energy-change (2. order) :-0.1592138E-04 (-0.5803148E-06) number of electron 674.0000013 magnetization 0.0044976 augmentation part 200.1865220 magnetization 0.0033831 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.332600 electrons x Angstroem Tr[quadrupol] -14426.084736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003236 eV added-field ion interaction -9.747680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57314E-02 rms(broyden)= 0.57312E-02 rms(prec ) = 0.70545E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0386 9.1109 5.1016 5.1016 2.2435 2.0853 2.0853 0.8491 0.8491 1.7878 1.4372 1.4372 1.0409 0.9450 0.9450 0.7012 0.7012 0.7748 0.6815 0.6815 0.6385 0.5283 0.5283 0.0705 0.0705 0.4137 0.3768 0.3768 0.1651 0.1691 0.1691 0.1697 0.1835 0.2107 0.3336 0.3097 0.3097 0.3160 0.2349 0.2407 0.2462 0.2462 0.2778 0.2778 0.2776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.90135503 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403071.07411011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70032869 PAW double counting = 61845.18395111 -60223.83492117 entropy T*S EENTRO = 0.00068883 eigenvalues EBANDS = -2470.37035250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95489300 eV energy without entropy = -416.95558184 energy(sigma->0) = -416.95512261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5101 total energy-change (2. order) : 0.5513538E-04 (-0.3784659E-06) number of electron 674.0000013 magnetization 0.0049875 augmentation part 200.1868698 magnetization 0.0038436 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.331502 electrons x Angstroem Tr[quadrupol] -14426.021612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003215 eV added-field ion interaction -10.704578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53974E-02 rms(broyden)= 0.53973E-02 rms(prec ) = 0.66301E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9429 8.2776 4.0492 2.8734 2.1904 1.9395 1.6343 1.5810 1.2087 1.2087 0.5145 0.5145 0.9352 0.9352 0.8002 0.8002 0.0821 0.0821 0.7597 0.6625 0.6625 0.5143 0.5143 0.5260 0.3918 0.1645 0.1724 0.1749 0.1749 0.1895 0.3542 0.3378 0.3378 0.3033 0.3033 0.2410 0.2450 0.2450 0.2808 0.2747 0.2597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.94447836 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403070.75101274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70064245 PAW double counting = 61845.23313948 -60223.88424310 entropy T*S EENTRO = 0.00069356 eigenvalues EBANDS = -2469.73670298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95483787 eV energy without entropy = -416.95553142 energy(sigma->0) = -416.95506905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4681 total energy-change (2. order) : 0.3985741E-04 (-0.2435260E-06) number of electron 674.0000013 magnetization 0.0040960 augmentation part 200.1871017 magnetization 0.0026747 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.330832 electrons x Angstroem Tr[quadrupol] -14425.962776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003202 eV added-field ion interaction -11.670022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52666E-02 rms(broyden)= 0.52664E-02 rms(prec ) = 0.64637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 8.2744 4.4390 3.0460 2.2003 1.9754 1.6291 1.6291 1.2267 1.2267 0.4400 0.4400 0.8831 0.8831 0.9338 0.9338 0.8177 0.6778 0.6778 0.6136 0.6136 0.5229 0.0887 0.0887 0.4433 0.3909 0.3909 0.1646 0.1692 0.1733 0.1733 0.1912 0.3282 0.3169 0.3169 0.2940 0.2800 0.2738 0.2621 0.2393 0.2444 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.97904723 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403070.53449641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70078173 PAW double counting = 61845.22752991 -60223.87860955 entropy T*S EENTRO = 0.00069528 eigenvalues EBANDS = -2468.98791332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95479801 eV energy without entropy = -416.95549329 energy(sigma->0) = -416.95502977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5039 total energy-change (2. order) : 0.4957317E-04 (-0.2858603E-06) number of electron 674.0000013 magnetization 0.0034250 augmentation part 200.1873852 magnetization 0.0022134 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.329923 electrons x Angstroem Tr[quadrupol] -14425.951530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003184 eV added-field ion interaction -11.637966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50253E-02 rms(broyden)= 0.50251E-02 rms(prec ) = 0.61676E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9495 8.2685 4.4865 3.2423 2.1715 1.9509 1.7161 1.6416 1.2295 1.2295 0.4203 0.4203 0.9145 0.9145 0.9360 0.9360 0.8348 0.6817 0.6817 0.6059 0.5867 0.5867 0.0600 0.4767 0.3937 0.3937 0.2012 0.2012 0.1595 0.1655 0.1725 0.1725 0.1846 0.3279 0.3143 0.3143 0.2996 0.2996 0.2453 0.2453 0.2738 0.2572 0.2643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.01112015 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403070.25000164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70101573 PAW double counting = 61845.27777636 -60223.92893636 entropy T*S EENTRO = 0.00069697 eigenvalues EBANDS = -2469.30458676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95474844 eV energy without entropy = -416.95544541 energy(sigma->0) = -416.95498076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4690 total energy-change (2. order) : 0.3468660E-04 (-0.2221480E-06) number of electron 674.0000013 magnetization 0.0028160 augmentation part 200.1876558 magnetization 0.0017823 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.328957 electrons x Angstroem Tr[quadrupol] -14425.890197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003166 eV added-field ion interaction -12.585365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47863E-02 rms(broyden)= 0.47862E-02 rms(prec ) = 0.58678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9640 8.2519 5.0474 3.5098 2.1884 1.9734 1.7369 1.6359 1.2230 1.2230 0.4755 0.4755 0.9513 0.9513 0.9544 0.9544 0.8148 0.7483 0.7483 0.6538 0.6538 0.5882 0.4804 0.0807 0.0807 0.3948 0.3948 0.3266 0.3266 0.1650 0.1729 0.1729 0.1686 0.1860 0.3270 0.2586 0.2586 0.3087 0.2994 0.2736 0.2665 0.2599 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.06373992 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403069.96354239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70122001 PAW double counting = 61845.33834728 -60223.98959297 entropy T*S EENTRO = 0.00070025 eigenvalues EBANDS = -2468.64375297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95471375 eV energy without entropy = -416.95541400 energy(sigma->0) = -416.95494717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4441 total energy-change (2. order) : 0.2981115E-04 (-0.1888897E-06) number of electron 674.0000013 magnetization 0.0023286 augmentation part 200.1878833 magnetization 0.0014232 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.328096 electrons x Angstroem Tr[quadrupol] -14425.830380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003149 eV added-field ion interaction -13.531312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45955E-02 rms(broyden)= 0.45954E-02 rms(prec ) = 0.56279E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9654 8.2783 5.2154 3.7120 2.1974 1.9702 1.7201 1.6365 1.2233 1.2233 1.0931 1.0931 0.3853 0.3853 0.9692 0.9692 0.8648 0.7208 0.7208 0.6499 0.6499 0.6094 0.1555 0.1555 0.4809 0.3697 0.3697 0.4106 0.3982 0.1607 0.1607 0.1670 0.1741 0.1741 0.1862 0.3305 0.3195 0.3195 0.2951 0.2456 0.2456 0.2492 0.2621 0.2824 0.2762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.11780942 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403069.71002119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70138402 PAW double counting = 61845.39499904 -60224.04630001 entropy T*S EENTRO = 0.00070171 eigenvalues EBANDS = -2467.95142404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95468394 eV energy without entropy = -416.95538565 energy(sigma->0) = -416.95491784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5343 total energy-change (2. order) : 0.3490123E-04 (-0.3952160E-06) number of electron 674.0000013 magnetization -0.0026795 augmentation part 200.1882608 magnetization -0.0034470 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.326660 electrons x Angstroem Tr[quadrupol] -14425.764452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003122 eV added-field ion interaction -14.446716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42732E-02 rms(broyden)= 0.42730E-02 rms(prec ) = 0.52371E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9433 8.0951 3.2872 2.7726 2.1032 1.9137 1.5080 1.4058 1.4058 1.3894 1.0809 1.0232 0.8551 0.8551 0.8055 0.6910 0.6910 0.7107 0.6109 0.6109 0.5812 0.1102 0.4497 0.4087 0.3819 0.1643 0.1711 0.1711 0.1733 0.1837 0.3351 0.3312 0.3095 0.3095 0.2940 0.2367 0.2771 0.2615 0.2712 0.2500 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.20243325 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403069.29002219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70167339 PAW double counting = 61845.49788840 -60224.14932578 entropy T*S EENTRO = 0.00070463 eigenvalues EBANDS = -2467.45616786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95464904 eV energy without entropy = -416.95535367 energy(sigma->0) = -416.95488391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11199 total energy-change (2. order) : 0.3195988E-03 (-0.4150558E-04) number of electron 674.0000013 magnetization -0.0014562 augmentation part 200.1929892 magnetization -0.0007995 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.308736 electrons x Angstroem Tr[quadrupol] -14425.377340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002789 eV added-field ion interaction -17.338610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47615E-03 rms(broyden)= 0.44015E-03 rms(prec ) = 0.52352E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9515 8.4436 3.2763 2.7788 2.2183 2.0796 1.5288 1.3894 1.3894 1.3747 1.0395 1.0395 0.7555 0.7555 0.8877 0.8877 0.8246 0.7105 0.6607 0.6607 0.5413 0.4989 0.1102 0.4094 0.4094 0.3828 0.1641 0.1702 0.1702 0.1741 0.1837 0.3344 0.3265 0.3045 0.3045 0.2370 0.2872 0.2497 0.2466 0.2588 0.2751 0.2711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.31087222 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403064.10589194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70619394 PAW double counting = 61846.64877418 -60225.30186047 entropy T*S EENTRO = 0.00074239 eigenvalues EBANDS = -2469.75132686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95432944 eV energy without entropy = -416.95507182 energy(sigma->0) = -416.95457690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6629 total energy-change (2. order) :-0.7812429E-05 (-0.5151173E-06) number of electron 674.0000013 magnetization -0.0014562 augmentation part 200.1929892 magnetization -0.0007995 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.308111 electrons x Angstroem Tr[quadrupol] -14425.281813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002777 eV added-field ion interaction -19.142075 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.50741860 Ewald energy TEWEN = 353102.58753380 -Hartree energ DENC = -403064.03573862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70637549 PAW double counting = 61846.66993181 -60225.32296978 entropy T*S EENTRO = 0.00074204 eigenvalues EBANDS = -2468.01826391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95433725 eV energy without entropy = -416.95507929 energy(sigma->0) = -416.95458460 -------------------------------------------------------------------------------------------------------- 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 -73.7296 2 -73.7231 3 -73.7339 4 -73.7199 5 -73.7293 6 -73.7154 7 -73.7278 8 -73.7210 9 -73.7270 10 -73.7247 11 -73.7294 12 -73.7282 13 -73.7225 14 -73.7200 15 -73.7268 16 -73.7208 17 -74.2508 18 -74.2461 19 -74.2485 20 -74.2416 21 -74.2394 22 -74.2450 23 -74.2370 24 -74.2480 25 -74.2483 26 -74.2467 27 -74.2397 28 -74.2453 29 -74.2493 30 -74.2549 31 -74.2365 32 -74.2599 33 -74.2862 34 -74.2410 35 -74.2791 36 -74.2574 37 -74.2380 38 -74.2487 39 -74.2432 40 -74.2536 41 -74.2435 42 -74.2500 43 -74.2450 44 -74.2386 45 -74.2291 46 -74.2489 47 -74.2679 48 -74.2382 49 -73.9032 50 -73.7066 51 -73.7887 52 -73.7098 53 -73.7527 54 -73.7412 55 -73.7424 56 -73.7554 57 -73.7238 58 -73.7367 59 -73.7479 60 -73.7292 61 -73.7680 62 -73.7035 63 -73.7558 64 -73.7596 65 -40.8531 66 -40.3777 67 -39.8570 68 -40.0526 69 -77.5144 70 -76.3744 71 -77.0565 72 -76.8335 73 -95.1329 E-fermi : -0.0788 XC(G=0): -5.1417 alpha+bet : -5.4122 Fermi energy: -0.0788453328 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8291 1.00000 2 -21.8492 1.00000 3 -21.4282 1.00000 4 -20.8745 1.00000 5 -10.8059 1.00000 6 -9.6883 1.00000 7 -9.6521 1.00000 8 -8.8898 1.00000 9 -8.3250 1.00000 10 -7.8626 1.00000 11 -7.8479 1.00000 12 -7.8437 1.00000 13 -7.8380 1.00000 14 -7.8369 1.00000 15 -7.8353 1.00000 16 -7.6158 1.00000 17 -7.2114 1.00000 18 -7.1555 1.00000 19 -7.0541 1.00000 20 -6.9756 1.00000 21 -6.9168 1.00000 22 -6.9147 1.00000 23 -6.9099 1.00000 24 -6.7832 1.00000 25 -6.7696 1.00000 26 -6.7687 1.00000 27 -6.7667 1.00000 28 -6.7588 1.00000 29 -6.7570 1.00000 30 -6.7490 1.00000 31 -6.7478 1.00000 32 -6.7438 1.00000 33 -6.6007 1.00000 34 -6.3075 1.00000 35 -6.3062 1.00000 36 -6.3032 1.00000 37 -6.0192 1.00000 38 -6.0145 1.00000 39 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | 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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72809 E6 (eV) : -19.9495 E8 (eV) : -17.7786 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65227 1353.65227 1353.65227 Ewald 388771.19261387916.67799************ -395.59895 -1.87939 137.86642 Hartree399002.41895398328.32980************ -239.90227 -0.16749 141.81567 E(xc) -2990.63447 -2991.22312 -3010.42043 -0.56334 0.03433 -0.04115 Local ************************805658.05706 611.65733 9.18792 -275.30795 n-local 308.02948 307.13770 242.92666 -0.55597 -0.48083 -1.16687 augment 3335.61056 3336.43352 3451.90150 0.92517 -0.89411 -0.53914 Kinetic 9846.84198 9852.48622 10187.68279 23.99174 -6.65951 -3.56547 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.69172 -39.62400 -26.69357 0.02229 0.00751 -0.02797 ------------------------------------------------------------------------------------- Total -65.15009 -67.51893 3.92014 -0.02400 -0.85158 -0.96647 in kB -33.75146 -34.97865 2.03086 -0.01243 -0.44117 -0.50068 external pressure = -22.23 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.611E+00 0.401E+00 0.287E+04 0.598E+00 -.386E+00 -.287E+04 0.788E-02 -.144E-01 -.993E+00 0.194E-02 -.300E-04 0.114E-01 -.258E+00 -.694E+00 0.287E+04 0.240E+00 0.706E+00 -.287E+04 0.159E-01 -.899E-02 -.101E+01 0.128E-02 0.575E-03 0.110E-01 -.380E+00 -.277E+00 0.287E+04 0.383E+00 0.291E+00 -.287E+04 -.277E-02 -.851E-02 -.101E+01 0.201E-02 0.911E-03 0.105E-01 0.415E+00 -.103E+01 0.287E+04 -.406E+00 0.105E+01 -.287E+04 -.143E-01 -.216E-01 -.103E+01 0.223E-02 0.858E-03 0.923E-02 0.359E+00 0.253E+00 0.287E+04 -.363E+00 -.294E+00 -.287E+04 0.309E-02 0.395E-01 -.102E+01 0.171E-02 0.198E-02 0.117E-01 -.635E+00 -.191E+00 0.287E+04 0.617E+00 0.171E+00 -.287E+04 0.211E-01 0.165E-01 -.106E+01 0.173E-02 0.207E-02 0.959E-02 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-.272E+01 -.258E-03 0.724E-04 -.672E-02 ----------------------------------------------------------------------------------------------- -.405E+02 0.700E+01 -.128E+02 -.199E-12 -.853E-13 0.909E-11 0.405E+02 -.700E+01 0.116E+02 0.115E-02 0.958E-03 0.120E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01752 6.37272 0.01914 -0.003158 0.000211 0.006414 9.63235 8.77125 0.01504 -0.001622 0.004026 -0.005281 8.24761 6.37252 0.02141 0.002488 0.006106 0.007164 6.86108 8.77264 0.01697 -0.002666 0.000273 0.005508 12.40486 3.96992 0.02117 0.001705 0.000373 0.005813 11.01906 1.57070 0.02041 0.004657 -0.001843 0.024335 9.63305 3.97136 0.01787 0.001918 0.002166 0.013973 2.70310 1.57258 0.01966 0.009508 0.005743 0.008916 15.17619 8.77281 0.02122 -0.001374 0.000875 0.001831 13.78901 6.37225 0.02003 -0.007212 -0.000485 -0.002335 12.40372 8.77170 0.01837 -0.000998 -0.001475 0.001955 5.47548 6.37224 0.02164 0.000645 0.005329 -0.002299 8.24733 1.56975 0.01973 0.000202 -0.002607 0.016551 6.86150 3.97097 0.02119 0.000348 -0.001542 -0.007450 5.47467 1.57027 0.02145 -0.008177 -0.002788 0.012515 4.08866 3.97072 0.02010 -0.004027 -0.003485 0.012531 12.40379 7.16857 2.31538 -0.005002 0.000244 -0.027790 11.01970 4.76902 2.31420 -0.008349 -0.000056 -0.018310 9.63294 7.17025 2.31951 0.004950 -0.001289 -0.030519 13.79388 4.76813 2.32065 -0.009939 -0.004792 -0.038534 11.01759 9.57010 2.31519 0.006959 -0.002145 -0.023415 4.09233 2.37359 2.32458 0.021145 -0.002809 0.009654 8.24869 9.57266 2.31031 0.006876 -0.003500 -0.022786 12.41348 2.37357 2.32482 -0.000415 -0.011749 -0.028451 8.24537 4.77013 2.31726 0.017860 -0.017726 -0.037300 6.86174 7.16871 2.31777 0.011435 0.003194 -0.050129 5.47423 4.76886 2.31852 0.015170 -0.008369 -0.063979 15.17603 7.16580 2.31544 -0.008873 0.010407 -0.051406 9.63369 2.36977 2.31683 -0.000660 0.000238 -0.017650 13.78976 9.57101 2.31757 -0.007220 0.003512 -0.020591 6.85701 2.37155 2.31822 0.017017 -0.007677 -0.026264 16.56344 9.56847 2.31785 0.000126 0.019328 -0.029363 5.47699 3.16718 4.58260 0.023061 0.009071 0.000945 4.08960 5.56654 4.56864 -0.000627 -0.000296 -0.048248 2.71531 3.16776 4.59524 -0.009886 -0.004382 -0.018924 12.39998 5.56173 4.56846 -0.008669 -0.000100 -0.020571 6.86438 0.76677 4.57537 -0.016688 -0.004213 -0.003902 11.01919 7.96536 4.57113 0.004210 0.004641 -0.014030 4.08931 0.76153 4.57151 -0.002812 -0.001539 -0.003364 13.79151 7.97030 4.56577 0.002556 0.012299 -0.023934 9.63135 5.56061 4.57756 0.011051 0.004232 -0.027075 8.25092 3.15944 4.56910 0.017669 -0.020497 -0.044531 6.86813 5.56472 4.56887 0.020807 0.037662 -0.099170 11.02047 3.16222 4.57138 0.025747 -0.018682 -0.036632 8.24582 7.96646 4.57053 -0.001081 0.023921 -0.037377 1.31721 0.76607 4.57003 0.019973 0.008205 0.003747 5.47513 7.97040 4.56738 -0.000863 0.050922 -0.070472 9.63252 0.76716 4.57608 0.019499 0.002896 -0.016996 6.86915 3.94707 6.82886 -0.045185 0.063090 -0.060739 5.47409 1.54427 6.86688 -0.028423 -0.025943 0.059535 4.07747 3.97169 6.87961 -0.057895 0.032467 0.035192 8.25200 1.55332 6.88851 0.006740 -0.034171 -0.035369 5.48966 6.38766 6.82289 -0.028251 0.062124 -0.067539 15.17308 8.76537 6.86984 0.009194 0.008465 0.040580 13.77185 6.37340 6.83992 0.002397 0.023253 0.018831 12.40279 8.76112 6.86617 -0.006125 0.004483 0.044720 2.70058 1.54752 6.86812 0.008291 0.023052 0.056283 12.39354 3.95799 6.86884 0.014371 0.013891 0.048628 11.01827 1.55645 6.86799 0.013344 0.002898 0.050276 9.64641 3.95537 6.87413 0.081796 0.008890 -0.090092 9.63216 8.75378 6.86683 0.011784 0.034077 0.042990 8.26290 6.36791 6.88349 0.084378 0.128161 -0.144256 6.86726 8.76197 6.86696 0.002832 0.033231 0.040514 11.01334 6.35687 6.86934 0.019705 0.019298 0.044764 7.99691 3.69220 9.26734 -0.156768 0.483595 -0.444046 7.94916 5.27659 9.07347 -0.592779 -0.818615 -0.029448 5.52320 4.63838 9.41159 0.096683 0.082793 -0.055949 4.58970 5.88439 9.36578 -0.088080 -0.141342 -0.083714 7.36183 4.45491 9.21709 0.653161 -0.160306 -0.636001 4.60209 4.91443 9.22378 -0.318702 -0.132050 0.363669 8.80432 4.04476 11.28334 1.153239 0.443358 0.277108 6.57048 5.25262 11.58628 0.764845 -0.111280 0.522505 7.41008 4.05945 11.62151 -1.757817 -0.135247 0.838787 ----------------------------------------------------------------------------------- total drift: 0.000883 -0.001064 0.004053 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6824266190 eV energy without entropy= -454.6831686569 energy(sigma->0) = -454.68267397 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.203 7.792 7 0.375 0.213 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.214 7.203 7.791 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.213 7.203 7.791 14 0.376 0.213 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.213 7.202 7.791 17 0.366 0.273 7.197 7.836 18 0.365 0.273 7.197 7.836 19 0.365 0.273 7.197 7.835 20 0.366 0.273 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.197 7.835 25 0.366 0.273 7.197 7.836 26 0.366 0.273 7.198 7.837 27 0.365 0.274 7.199 7.838 28 0.366 0.274 7.198 7.837 29 0.365 0.273 7.197 7.835 30 0.365 0.273 7.196 7.835 31 0.365 0.273 7.198 7.836 32 0.365 0.273 7.195 7.834 33 0.367 0.277 7.191 7.835 34 0.366 0.275 7.200 7.841 35 0.366 0.275 7.191 7.832 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.365 0.273 7.198 7.837 40 0.366 0.274 7.198 7.838 41 0.366 0.273 7.199 7.837 42 0.367 0.275 7.198 7.839 43 0.367 0.275 7.200 7.842 44 0.366 0.274 7.199 7.839 45 0.365 0.272 7.201 7.839 46 0.366 0.274 7.198 7.837 47 0.367 0.276 7.196 7.839 48 0.366 0.273 7.199 7.838 49 0.364 0.228 7.207 7.799 50 0.374 0.213 7.209 7.796 51 0.356 0.214 7.204 7.775 52 0.376 0.215 7.207 7.798 53 0.374 0.218 7.221 7.812 54 0.376 0.216 7.203 7.794 55 0.377 0.216 7.210 7.802 56 0.377 0.217 7.201 7.794 57 0.375 0.214 7.204 7.793 58 0.375 0.215 7.204 7.794 59 0.376 0.216 7.201 7.794 60 0.377 0.218 7.212 7.807 61 0.377 0.218 7.199 7.793 62 0.380 0.218 7.217 7.816 63 0.376 0.217 7.201 7.794 64 0.377 0.217 7.200 7.795 65 1.143 0.619 0.346 2.108 66 1.103 0.583 0.318 2.004 67 1.169 0.673 0.355 2.196 68 1.169 0.623 0.348 2.139 69 0.149 0.638 0.000 0.787 70 0.147 0.640 0.000 0.787 71 0.155 0.626 0.000 0.781 72 0.155 0.622 0.000 0.777 73 0.522 0.694 0.116 1.332 -------------------------------------------------- tot 29.40 21.36 462.34 513.10 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): 7523.478 User time (sec): 6058.963 System time (sec): 1464.514 Elapsed time (sec): 7526.755 Maximum memory used (kb): 214464. Average memory used (kb): N/A Minor page faults: 199612 Major page faults: 0 Voluntary context switches: 3739