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 2024.09.18 01:39:44 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 2.79 18 2.79 19 2.79 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 2.79 21 2.79 19 2.79 3 0.413 0.664 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.79 26 2.79 19 2.79 4 0.163 0.914 0.001- 8 2.77 2 2.77 6 2.77 3 2.77 9 2.77 12 2.77 23 2.79 32 2.79 26 2.79 5 0.913 0.414 0.001- 6 2.77 8 2.77 7 2.77 16 2.77 1 2.77 10 2.77 18 2.79 24 2.79 20 2.79 6 0.912 0.164 0.001- 9 2.77 13 2.77 5 2.77 8 2.77 4 2.77 7 2.77 29 2.79 32 2.79 24 2.79 7 0.663 0.414 0.001- 5 2.77 14 2.77 6 2.77 3 2.77 13 2.77 1 2.77 18 2.79 29 2.79 25 2.79 8 0.162 0.164 0.001- 4 2.77 5 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.79 22 2.79 9 0.912 0.914 0.001- 13 2.77 6 2.77 11 2.77 10 2.77 4 2.77 12 2.77 32 2.79 30 2.79 28 2.79 10 0.912 0.664 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.79 11 0.662 0.914 0.001- 15 2.77 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.79 30 2.79 17 2.79 12 0.162 0.664 0.001- 3 2.77 16 2.77 10 2.77 9 2.77 4 2.77 14 2.77 28 2.79 26 2.79 27 2.79 13 0.663 0.164 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.79 30 2.79 31 2.79 14 0.413 0.414 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.79 15 0.413 0.164 0.001- 11 2.77 13 2.77 14 2.77 2 2.77 16 2.77 8 2.77 31 2.79 21 2.79 22 2.79 16 0.163 0.414 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.77 22 2.79 20 2.79 27 2.79 17 0.746 0.747 0.079- 40 2.76 38 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 10 2.79 1 2.79 11 2.79 18 0.746 0.497 0.079- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77 20 2.77 5 2.79 1 2.79 7 2.79 19 0.496 0.747 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 25 2.77 18 2.77 26 2.77 3 2.79 1 2.79 2 2.79 20 0.996 0.497 0.080- 36 2.76 34 2.77 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 35 2.77 16 2.79 10 2.79 5 2.79 21 0.496 0.997 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.79 2 2.79 11 2.79 22 0.246 0.247 0.080- 39 2.76 33 2.77 31 2.77 24 2.77 20 2.77 35 2.77 27 2.77 21 2.77 23 2.77 16 2.79 15 2.79 8 2.79 23 0.246 0.997 0.079- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 26 2.77 22 2.77 8 2.79 2 2.79 4 2.79 24 0.996 0.247 0.080- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.78 35 2.78 32 2.78 5 2.79 8 2.79 6 2.79 25 0.496 0.497 0.080- 41 2.76 42 2.76 43 2.76 26 2.77 19 2.77 31 2.77 27 2.77 18 2.77 29 2.77 14 2.79 3 2.79 7 2.79 26 0.246 0.747 0.080- 45 2.76 47 2.76 43 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77 12 2.79 3 2.79 4 2.79 27 0.246 0.497 0.080- 34 2.76 43 2.76 20 2.77 28 2.77 22 2.77 33 2.77 31 2.77 26 2.77 25 2.77 16 2.79 12 2.79 14 2.79 28 0.996 0.747 0.080- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 34 2.77 17 2.77 32 2.77 30 2.77 12 2.79 10 2.79 9 2.79 29 0.746 0.247 0.079- 42 2.76 44 2.76 48 2.77 30 2.77 18 2.77 32 2.77 25 2.77 31 2.77 24 2.78 6 2.79 13 2.79 7 2.79 30 0.746 0.997 0.080- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 17 2.77 21 2.77 31 2.77 28 2.77 9 2.79 11 2.79 13 2.79 31 0.496 0.247 0.080- 42 2.76 37 2.76 33 2.77 22 2.77 27 2.77 25 2.77 21 2.77 30 2.77 29 2.77 15 2.79 14 2.79 13 2.79 32 0.996 0.997 0.080- 46 2.76 48 2.76 47 2.77 26 2.77 30 2.77 23 2.77 29 2.77 28 2.77 24 2.78 9 2.79 4 2.79 6 2.79 33 0.329 0.330 0.157- 35 2.76 22 2.77 34 2.77 31 2.77 27 2.77 43 2.77 39 2.77 37 2.78 42 2.78 49 2.79 50 2.80 51 2.81 34 0.080 0.580 0.157- 35 2.76 27 2.76 20 2.77 33 2.77 43 2.77 47 2.77 28 2.77 40 2.77 36 2.78 55 2.79 53 2.79 51 2.82 35 0.080 0.330 0.158- 33 2.76 34 2.76 22 2.77 39 2.77 36 2.77 20 2.77 24 2.78 46 2.78 44 2.78 58 2.79 51 2.80 57 2.80 36 0.829 0.580 0.157- 20 2.76 18 2.76 17 2.76 41 2.77 44 2.77 38 2.77 35 2.77 34 2.78 40 2.78 55 2.79 64 2.80 58 2.81 37 0.580 0.080 0.157- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.78 39 2.78 33 2.78 50 2.79 56 2.81 52 2.82 38 0.580 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 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.330 0.080 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 35 2.77 46 2.77 33 2.77 37 2.78 50 2.79 57 2.80 61 2.81 40 0.830 0.830 0.157- 28 2.76 17 2.76 30 2.76 47 2.77 37 2.77 48 2.77 38 2.77 34 2.77 36 2.78 55 2.79 54 2.80 56 2.80 41 0.580 0.580 0.157- 25 2.76 18 2.76 19 2.77 42 2.77 43 2.77 36 2.77 44 2.77 38 2.77 45 2.78 64 2.80 62 2.80 60 2.81 42 0.580 0.330 0.157- 29 2.76 31 2.76 25 2.76 48 2.77 37 2.77 41 2.77 44 2.77 43 2.77 33 2.78 49 2.78 60 2.82 52 2.82 43 0.330 0.580 0.157- 27 2.76 25 2.76 26 2.77 34 2.77 41 2.77 45 2.77 33 2.77 47 2.77 42 2.77 53 2.79 49 2.80 62 2.81 44 0.830 0.330 0.157- 24 2.76 29 2.76 18 2.77 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.79 59 2.81 60 2.81 45 0.329 0.830 0.157- 26 2.76 19 2.76 23 2.77 39 2.77 43 2.77 47 2.77 46 2.77 38 2.77 41 2.78 63 2.80 61 2.80 62 2.82 46 0.079 0.080 0.157- 32 2.76 24 2.76 23 2.76 44 2.77 48 2.77 47 2.77 45 2.77 39 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.079 0.830 0.157- 28 2.76 26 2.76 32 2.77 40 2.77 34 2.77 43 2.77 45 2.77 46 2.77 48 2.77 53 2.78 54 2.80 63 2.80 48 0.829 0.080 0.157- 30 2.76 32 2.76 29 2.77 42 2.77 37 2.77 44 2.77 46 2.77 40 2.77 47 2.77 59 2.80 54 2.80 52 2.81 49 0.416 0.411 0.236- 65 2.75 52 2.75 60 2.76 62 2.78 42 2.78 50 2.79 33 2.79 43 2.80 51 2.80 53 2.81 50 0.414 0.161 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.79 51 2.79 37 2.79 39 2.79 33 2.80 51 0.163 0.412 0.237- 58 2.78 57 2.78 50 2.79 55 2.79 35 2.80 49 2.80 53 2.80 33 2.81 34 2.82 52 0.664 0.162 0.237- 49 2.75 54 2.76 59 2.77 50 2.77 60 2.77 56 2.77 48 2.81 37 2.82 42 2.82 53 0.163 0.665 0.236- 63 2.75 68 2.76 54 2.76 62 2.77 47 2.78 43 2.79 34 2.79 55 2.80 51 2.80 49 2.81 54 0.913 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 47 2.80 40 2.80 55 0.911 0.664 0.236- 56 2.75 64 2.76 54 2.77 58 2.78 36 2.79 51 2.79 40 2.79 34 2.79 53 2.80 56 0.663 0.912 0.236- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 38 2.80 40 2.80 37 2.81 57 0.163 0.161 0.236- 63 2.75 59 2.77 61 2.77 50 2.78 51 2.78 58 2.79 46 2.79 39 2.80 35 2.80 58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.78 55 2.78 57 2.79 44 2.79 35 2.79 36 2.81 59 0.913 0.162 0.236- 58 2.77 57 2.77 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.664 0.412 0.237- 58 2.75 49 2.76 59 2.77 64 2.77 52 2.77 62 2.77 44 2.81 41 2.81 42 2.82 61 0.414 0.912 0.236- 62 2.76 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.414 0.663 0.237- 66 2.46 64 2.76 61 2.76 60 2.77 53 2.77 63 2.77 49 2.78 41 2.80 43 2.81 45 2.82 63 0.164 0.913 0.236- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 47 2.80 46 2.81 64 0.663 0.662 0.236- 55 2.76 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.535 0.358 0.322- 69 1.31 66 1.94 49 2.75 66 0.430 0.557 0.312- 69 1.10 65 1.94 62 2.46 67 0.256 0.479 0.324- 70 0.99 68 1.52 68 0.109 0.603 0.323- 70 0.97 67 1.52 53 2.76 69 0.423 0.476 0.331- 66 1.10 65 1.31 70 0.160 0.505 0.315- 68 0.97 67 0.99 71 0.605 0.408 0.385- 72 0.292 0.554 0.398- 73 0.447 0.443 0.396- 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) 0.662465270 0.663913850 0.000916240 0.412498230 0.913846220 0.000880150 0.412521830 0.663886580 0.000936050 0.162503970 0.913928380 0.000864900 0.912500660 0.413822010 0.000924950 0.912489000 0.163872040 0.000883930 0.662520410 0.413864660 0.000878020 0.162462130 0.163868760 0.000910750 0.912467870 0.913938480 0.000921830 0.912452970 0.663917330 0.000917050 0.662482210 0.913871010 0.000898720 0.162492440 0.663894240 0.000930420 0.662562430 0.163823970 0.000894440 0.412548790 0.413859610 0.000933640 0.412536400 0.163847870 0.000927660 0.162506610 0.413860230 0.000902360 0.745884550 0.747074270 0.079487950 0.745903050 0.497162470 0.079464980 0.495870260 0.747162930 0.079547130 0.996117780 0.497136110 0.079608470 0.495802580 0.997118140 0.079482450 0.245796080 0.247385870 0.079584700 0.245928420 0.997180850 0.079436340 0.996085720 0.247387310 0.079609170 0.495719580 0.497249500 0.079509300 0.245863270 0.747099750 0.079527940 0.245718800 0.497149880 0.079631490 0.996047530 0.746844200 0.079539500 0.745905870 0.247138610 0.079476540 0.745870320 0.997158770 0.079500200 0.495549470 0.247295170 0.079543600 0.995972700 0.996997440 0.079502550 0.329091520 0.330152420 0.157352600 0.079752400 0.579788290 0.157350300 0.080203220 0.330322710 0.157602720 0.829450490 0.579713570 0.156927530 0.579733200 0.080084420 0.156920640 0.579595900 0.829821570 0.156960780 0.329577540 0.079684830 0.156927420 0.829544640 0.830037930 0.156833720 0.579630520 0.579518570 0.157046080 0.579848950 0.329717010 0.156812660 0.329534590 0.579913170 0.157227470 0.829670270 0.329686020 0.156920560 0.329392010 0.829936310 0.156941040 0.079236800 0.080011770 0.156834880 0.079412940 0.829840020 0.157025560 0.829422820 0.080087590 0.157052400 0.415870810 0.411249770 0.235820390 0.414349620 0.160717810 0.235972940 0.162672680 0.412138620 0.237048790 0.663595070 0.162322370 0.236777380 0.162970480 0.664773310 0.235823270 0.912567890 0.913137940 0.236109280 0.910948940 0.663726910 0.235661200 0.663118800 0.912390920 0.236141890 0.163456350 0.161006060 0.236032390 0.912086850 0.412393660 0.236101030 0.913351680 0.162322990 0.236220930 0.663849100 0.412260130 0.236603980 0.413565340 0.911918170 0.236187610 0.414114530 0.662718590 0.236595240 0.163513740 0.912685200 0.236116640 0.663016580 0.662452540 0.236267110 0.534988970 0.357661410 0.321745360 0.429586790 0.557231880 0.312405770 0.255940420 0.479098560 0.324321490 0.108763580 0.603360620 0.322687330 0.422585210 0.475624880 0.331476030 0.159925700 0.504852440 0.314783950 0.604866640 0.408467620 0.385493710 0.292355080 0.554137440 0.398171670 0.446958290 0.442796850 0.395506240 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) 0.66246527 0.66391385 0.00091624 0.41249823 0.91384622 0.00088015 0.41252183 0.66388658 0.00093605 0.16250397 0.91392838 0.00086490 0.91250066 0.41382201 0.00092495 0.91248900 0.16387204 0.00088393 0.66252041 0.41386466 0.00087802 0.16246213 0.16386876 0.00091075 0.91246787 0.91393848 0.00092183 0.91245297 0.66391733 0.00091705 0.66248221 0.91387101 0.00089872 0.16249244 0.66389424 0.00093042 0.66256243 0.16382397 0.00089444 0.41254879 0.41385961 0.00093364 0.41253640 0.16384787 0.00092766 0.16250661 0.41386023 0.00090236 0.74588455 0.74707427 0.07948795 0.74590305 0.49716247 0.07946498 0.49587026 0.74716293 0.07954713 0.99611778 0.49713611 0.07960847 0.49580258 0.99711814 0.07948245 0.24579608 0.24738587 0.07958470 0.24592842 0.99718085 0.07943634 0.99608572 0.24738731 0.07960917 0.49571958 0.49724950 0.07950930 0.24586327 0.74709975 0.07952794 0.24571880 0.49714988 0.07963149 0.99604753 0.74684420 0.07953950 0.74590587 0.24713861 0.07947654 0.74587032 0.99715877 0.07950020 0.49554947 0.24729517 0.07954360 0.99597270 0.99699744 0.07950255 0.32909152 0.33015242 0.15735260 0.07975240 0.57978829 0.15735030 0.08020322 0.33032271 0.15760272 0.82945049 0.57971357 0.15692753 0.57973320 0.08008442 0.15692064 0.57959590 0.82982157 0.15696078 0.32957754 0.07968483 0.15692742 0.82954464 0.83003793 0.15683372 0.57963052 0.57951857 0.15704608 0.57984895 0.32971701 0.15681266 0.32953459 0.57991317 0.15722747 0.82967027 0.32968602 0.15692056 0.32939201 0.82993631 0.15694104 0.07923680 0.08001177 0.15683488 0.07941294 0.82984002 0.15702556 0.82942282 0.08008759 0.15705240 0.41587081 0.41124977 0.23582039 0.41434962 0.16071781 0.23597294 0.16267268 0.41213862 0.23704879 0.66359507 0.16232237 0.23677738 0.16297048 0.66477331 0.23582327 0.91256789 0.91313794 0.23610928 0.91094894 0.66372691 0.23566120 0.66311880 0.91239092 0.23614189 0.16345635 0.16100606 0.23603239 0.91208685 0.41239366 0.23610103 0.91335168 0.16232299 0.23622093 0.66384910 0.41226013 0.23660398 0.41356534 0.91191817 0.23618761 0.41411453 0.66271859 0.23659524 0.16351374 0.91268520 0.23611664 0.66301658 0.66245254 0.23626711 0.53498897 0.35766141 0.32174536 0.42958679 0.55723188 0.31240577 0.25594042 0.47909856 0.32432149 0.10876358 0.60336062 0.32268733 0.42258521 0.47562488 0.33147603 0.15992570 0.50485244 0.31478395 0.60486664 0.40846762 0.38549371 0.29235508 0.55413744 0.39817167 0.44695829 0.44279685 0.39550624 position of ions in cartesian coordinates (Angst): 11.02505855 6.37459310 0.02661898 9.63918660 8.77432789 0.02557048 8.25380963 6.37433127 0.02719451 6.86798087 8.77511675 0.02512743 12.41080427 3.97332716 0.02687203 11.02508999 1.57342338 0.02568030 9.63953485 3.97373666 0.02550860 2.70959945 1.57339189 0.02645948 15.18281107 8.77521373 0.02678138 13.79666629 6.37462652 0.02664251 12.41087122 8.77456591 0.02610998 5.48180143 6.37440482 0.02703094 8.25391281 1.57296184 0.02598564 6.86809668 3.97368818 0.02712449 5.48203189 1.57319131 0.02695076 4.09590766 3.97369413 0.02621573 12.41091528 7.17306092 2.30931663 11.02574697 4.77352363 2.30864929 9.63952351 7.17391219 2.31103595 13.79970635 4.77327054 2.31281803 11.02438721 9.57386628 2.30915684 4.09648743 2.37528448 2.31212745 8.25440519 9.57446839 2.30781723 12.41488107 2.37529830 2.31283836 8.25247049 4.77435925 2.30993690 6.86737096 7.17330556 2.31047843 5.48018478 4.77340275 2.31348681 15.18317166 7.17085189 2.31081428 9.63978362 2.37291040 2.30898514 13.79708828 9.57425639 2.30967252 6.86497532 2.37441362 2.31093340 16.56905385 9.57270737 2.30974079 5.47878776 3.16997053 4.57147248 4.09823387 5.56685846 4.57140566 2.72033225 3.17160558 4.57873907 12.40964687 5.56614104 4.55912317 6.87138752 0.76893349 4.55892300 11.02599524 7.96756214 4.56008916 4.09572181 0.76509681 4.55911997 13.79835112 7.96963953 4.55639776 9.63883705 5.56426874 4.56256733 8.25649646 3.16578993 4.55578592 6.86823611 5.56805750 4.56783715 11.02606848 3.16549237 4.55892067 8.25264597 7.96866382 4.55951567 1.32203162 0.76823593 4.55643146 5.48061942 7.96773929 4.56197118 9.63968876 0.76896392 4.56275094 6.89046007 3.94862970 6.85115100 5.48478355 1.54313793 6.85558294 4.08820520 3.95716403 6.88683898 8.25703754 1.55854417 6.87895387 5.49197450 6.38284524 6.85123467 15.17948223 8.76752732 6.85954395 13.77893567 6.37279819 6.84652615 12.40972423 8.76035478 6.86049135 2.70475303 1.54590557 6.85731011 12.39829841 3.95961280 6.85930427 11.02606735 1.55855012 6.86278765 9.64537127 3.95833071 6.87391618 9.64032949 8.75581565 6.86181963 8.26499304 6.36311677 6.87366226 6.87228458 8.76318032 6.85975778 11.02307017 6.36056228 6.86412929 7.91404675 3.43409910 9.34747858 7.85177219 5.35028227 9.07614097 5.49344428 4.60008234 9.42232137 4.55054992 5.79318905 9.37484508 7.32176211 4.56672967 9.63017801 4.57170408 4.84735916 9.14523283 8.97041509 3.92191679 11.19952187 6.31314418 5.32057089 11.56784718 7.41000347 4.25153014 11.49041002 -------------------------------------------------------------------------------------------------------- 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 4651 (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) : 0.4218401E+04 (-0.2537569E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14401.638628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004076 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634641 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403673.59186773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.14490585 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00320141 eigenvalues EBANDS = 2483.30139522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4218.40058303 eV energy without entropy = 4218.40378444 energy(sigma->0) = 4218.40165016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4319829E+04 (-0.3915333E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14401.638628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004076 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634641 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403673.59186773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.14490585 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00036541 eigenvalues EBANDS = -1836.53008247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.42805866 eV energy without entropy = -101.42769325 energy(sigma->0) = -101.42793686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3226970E+03 (-0.3009803E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14401.638628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004076 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634641 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403673.59186773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.14490585 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01209681 eigenvalues EBANDS = -2159.23954095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.12505493 eV energy without entropy = -424.13715174 energy(sigma->0) = -424.12908720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10688 total energy-change (2. order) :-0.8686508E+01 (-0.8569506E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14401.638628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004076 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634641 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403673.59186773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.14490585 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01322746 eigenvalues EBANDS = -2167.92717943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.81156276 eV energy without entropy = -432.82479022 energy(sigma->0) = -432.81597191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.3019457E+00 (-0.3012583E+00) number of electron 674.0000013 magnetization 69.8751521 augmentation part 188.1676433 magnetization 53.5614213 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14401.638628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97547E+01 rms(broyden)= 0.97544E+01 rms(prec ) = 0.98359E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634641 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403673.59186773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.14490585 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01329122 eigenvalues EBANDS = -2168.22918886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.11350842 eV energy without entropy = -433.12679964 energy(sigma->0) = -433.11793883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9664 total energy-change (2. order) : 0.3578003E+02 (-0.1041597E+02) number of electron 674.0000014 magnetization 67.9704884 augmentation part 200.6590675 magnetization 52.5190719 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 1.204001 electrons x Angstroem Tr[quadrupol] -14386.413030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042408 eV added-field ion interaction 13.826260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81928E+01 rms(broyden)= 0.81914E+01 rms(prec ) = 0.91702E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7111 0.7111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.43612242 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402777.52767314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16940252 PAW double counting = 51850.61099394 -50142.60183513 entropy T*S EENTRO = -0.00111532 eigenvalues EBANDS = -2956.46045801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.33348173 eV energy without entropy = -397.33236642 energy(sigma->0) = -397.33310996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11558 total energy-change (2. order) :-0.4452543E+03 (-0.4224079E+02) number of electron 674.0000013 magnetization 66.7042603 augmentation part 181.3710002 magnetization 48.0363838 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -7.414054 electrons x Angstroem Tr[quadrupol] -14402.051845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.608086 eV added-field ion interaction -306.346540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15172E+02 rms(broyden)= 0.15171E+02 rms(prec ) = 0.20918E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4767 0.8402 0.1132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1045.69764432 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403700.75397732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.12455380 PAW double counting = 54409.98363152 -52721.79657067 entropy T*S EENTRO = -0.00416001 eigenvalues EBANDS = -2128.87994728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.58774466 eV energy without entropy = -842.58358465 energy(sigma->0) = -842.58635799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9981 total energy-change (2. order) : 0.3624281E+03 (-0.9940466E+01) number of electron 674.0000013 magnetization 63.0553455 augmentation part 194.2288426 magnetization 51.7810407 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.102342 electrons x Angstroem Tr[quadrupol] -14411.138977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000306 eV added-field ion interaction 3.312702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89711E+01 rms(broyden)= 0.89708E+01 rms(prec ) = 0.10016E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5548 1.2360 0.2852 0.1433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.96466661 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403629.56061622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.69362947 PAW double counting = 55933.80127661 -54265.96151822 entropy T*S EENTRO = 0.00729313 eigenvalues EBANDS = -2127.14548816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -480.15967580 eV energy without entropy = -480.16696893 energy(sigma->0) = -480.16210685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10261 total energy-change (2. order) : 0.3640358E+02 (-0.6838899E+01) number of electron 674.0000014 magnetization 59.3633108 augmentation part 198.9380996 magnetization 48.7441867 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.779121 electrons x Angstroem Tr[quadrupol] -14387.950942 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.092600 eV added-field ion interaction -62.896354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72922E+01 rms(broyden)= 0.72920E+01 rms(prec ) = 0.98701E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7273 1.8789 0.6106 0.3095 0.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.66331767 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402930.52959033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.94905783 PAW double counting = 59575.51510526 -57945.90981400 entropy T*S EENTRO = 0.00891601 eigenvalues EBANDS = -2692.49416807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.75609466 eV energy without entropy = -443.76501067 energy(sigma->0) = -443.75906666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10356 total energy-change (2. order) : 0.6202746E+02 (-0.3180843E+01) number of electron 674.0000014 magnetization 57.9299162 augmentation part 199.0304185 magnetization 42.2801313 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.833234 electrons x Angstroem Tr[quadrupol] -14420.555126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.234835 eV added-field ion interaction -74.802065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40033E+01 rms(broyden)= 0.40030E+01 rms(prec ) = 0.56922E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6991 1.7529 0.6767 0.6767 0.2765 0.1127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1278.61537069 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403670.14080703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.27136222 PAW double counting = 61738.58618113 -60114.19743171 entropy T*S EENTRO = -0.00670493 eigenvalues EBANDS = -1880.89768620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.72863486 eV energy without entropy = -381.72192993 energy(sigma->0) = -381.72639989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10466 total energy-change (2. order) : 0.1073031E+02 (-0.2422872E+01) number of electron 674.0000014 magnetization 56.7796545 augmentation part 199.5781225 magnetization 39.9945543 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.337628 electrons x Angstroem Tr[quadrupol] -14424.544070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.159863 eV added-field ion interaction -54.742673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34050E+01 rms(broyden)= 0.34047E+01 rms(prec ) = 0.36258E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6608 1.9323 0.6748 0.6748 0.1127 0.3302 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.74973478 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403671.77669272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.53439835 PAW double counting = 61401.56039452 -59773.65690136 entropy T*S EENTRO = 0.00394360 eigenvalues EBANDS = -1891.45427875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.99832059 eV energy without entropy = -371.00226420 energy(sigma->0) = -370.99963513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) : 0.2296496E+01 (-0.7905540E+00) number of electron 674.0000014 magnetization 55.8391430 augmentation part 201.0963605 magnetization 38.6009512 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.946888 electrons x Angstroem Tr[quadrupol] -14420.310945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026230 eV added-field ion interaction -30.649684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31444E+01 rms(broyden)= 0.31440E+01 rms(prec ) = 0.39987E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6208 2.0890 0.5543 0.5543 0.1126 0.3311 0.3520 0.3520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.97635695 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403547.42469896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.30071314 PAW double counting = 61723.77248762 -60101.28708461 entropy T*S EENTRO = 0.01521101 eigenvalues EBANDS = -2031.09589108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.70182496 eV energy without entropy = -368.71703597 energy(sigma->0) = -368.70689530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10323 total energy-change (2. order) : 0.5856800E+00 (-0.5271562E+00) number of electron 674.0000014 magnetization 54.7223631 augmentation part 200.9575337 magnetization 39.3332905 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.454825 electrons x Angstroem Tr[quadrupol] -14414.765800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006052 eV added-field ion interaction -20.150237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20908E+01 rms(broyden)= 0.20907E+01 rms(prec ) = 0.24859E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6276 2.0738 0.6276 0.6276 0.5173 0.5173 0.1126 0.2724 0.2724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.49598252 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403455.47743743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.32352305 PAW double counting = 62028.78179924 -60410.43245022 entropy T*S EENTRO = -0.01393574 eigenvalues EBANDS = -2124.83470734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.11614494 eV energy without entropy = -368.10220920 energy(sigma->0) = -368.11149969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10334 total energy-change (2. order) :-0.2449765E+00 (-0.2954683E+00) number of electron 674.0000014 magnetization 53.5867535 augmentation part 200.7830291 magnetization 37.3932741 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.083837 electrons x Angstroem Tr[quadrupol] -14409.759125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000206 eV added-field ion interaction -3.714237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13894E+01 rms(broyden)= 0.13893E+01 rms(prec ) = 0.15457E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6091 2.0693 0.7036 0.7036 0.4904 0.4904 0.1126 0.3693 0.2714 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.93782788 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403362.15834914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.48922745 PAW double counting = 61837.27050875 -60217.97131002 entropy T*S EENTRO = -0.00005142 eigenvalues EBANDS = -2233.97005595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.36112146 eV energy without entropy = -368.36107005 energy(sigma->0) = -368.36110433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10390 total energy-change (2. order) :-0.3855508E+01 (-0.1435823E+00) number of electron 674.0000014 magnetization 50.5156138 augmentation part 200.8166858 magnetization 35.0385879 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.296829 electrons x Angstroem Tr[quadrupol] -14404.866794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002578 eV added-field ion interaction 9.608033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13808E+01 rms(broyden)= 0.13808E+01 rms(prec ) = 0.15431E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6603 2.0584 1.0058 1.0058 0.5479 0.5479 0.4896 0.1126 0.2934 0.2934 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.25772629 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403261.04005294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.53286495 PAW double counting = 61712.01040501 -60092.84837881 entropy T*S EENTRO = -0.00624776 eigenvalues EBANDS = -2349.16402687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.21662913 eV energy without entropy = -372.21038137 energy(sigma->0) = -372.21454655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11319 total energy-change (2. order) :-0.7494885E+01 (-0.3074894E+00) number of electron 674.0000014 magnetization 48.7816587 augmentation part 201.2488943 magnetization 33.0457724 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.047878 electrons x Angstroem Tr[quadrupol] -14394.638930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032123 eV added-field ion interaction 62.056786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14280E+01 rms(broyden)= 0.14272E+01 rms(prec ) = 0.14932E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6676 2.0479 1.1752 1.1752 0.6806 0.5483 0.5483 0.1126 0.3360 0.2675 0.2675 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.67693372 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403032.51795919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61866545 PAW double counting = 61509.58082001 -59891.35418254 entropy T*S EENTRO = -0.01103690 eigenvalues EBANDS = -2630.74583542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.71151390 eV energy without entropy = -379.70047700 energy(sigma->0) = -379.70783494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10522 total energy-change (2. order) :-0.2903405E+01 (-0.1158717E+00) number of electron 674.0000014 magnetization 46.7489596 augmentation part 200.9133890 magnetization 31.1773143 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.091548 electrons x Angstroem Tr[quadrupol] -14392.399513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034856 eV added-field ion interaction 77.669997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13331E+01 rms(broyden)= 0.13330E+01 rms(prec ) = 0.15329E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6877 2.0884 1.1883 1.1883 0.8540 0.6188 0.6188 0.4147 0.4147 0.1126 0.2752 0.2752 0.2037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.28741102 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402993.12515293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.18298911 PAW double counting = 61427.65374016 -59809.08799352 entropy T*S EENTRO = -0.01879521 eigenvalues EBANDS = -2687.54819817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61491855 eV energy without entropy = -382.59612334 energy(sigma->0) = -382.60865348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11372 total energy-change (2. order) :-0.5532527E+01 (-0.1812288E+00) number of electron 674.0000014 magnetization 45.5702234 augmentation part 200.4849103 magnetization 30.9635637 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 1.037202 electrons x Angstroem Tr[quadrupol] -14391.956442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031472 eV added-field ion interaction 76.897579 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14578E+01 rms(broyden)= 0.14578E+01 rms(prec ) = 0.17693E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6695 2.0196 1.3876 0.9745 0.9745 0.6621 0.6621 0.4493 0.4493 0.1126 0.2777 0.2777 0.2568 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1430.51837763 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403006.73525860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.18930013 PAW double counting = 61400.09175174 -59780.99328744 entropy T*S EENTRO = -0.01266786 eigenvalues EBANDS = -2676.24674223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.14744564 eV energy without entropy = -388.13477778 energy(sigma->0) = -388.14322302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10555 total energy-change (2. order) :-0.1449755E+01 (-0.6116582E-01) number of electron 674.0000014 magnetization 44.9726474 augmentation part 200.1981093 magnetization 30.5386358 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.968682 electrons x Angstroem Tr[quadrupol] -14393.008865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027451 eV added-field ion interaction 71.817541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11110E+01 rms(broyden)= 0.11108E+01 rms(prec ) = 0.13713E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6537 1.8298 1.6459 0.9286 0.9286 0.7139 0.7139 0.4615 0.4615 0.1126 0.3563 0.2652 0.2652 0.2727 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.44236068 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403038.59736328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.99556487 PAW double counting = 61351.09897398 -59731.18309973 entropy T*S EENTRO = -0.00715204 eigenvalues EBANDS = -2640.38756586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.59720039 eV energy without entropy = -389.59004835 energy(sigma->0) = -389.59481638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10210 total energy-change (2. order) :-0.1233300E+01 (-0.2143873E-01) number of electron 674.0000014 magnetization 43.7186591 augmentation part 200.1730206 magnetization 29.6024596 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.947899 electrons x Angstroem Tr[quadrupol] -14393.542198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026286 eV added-field ion interaction 70.276685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96851E+00 rms(broyden)= 0.96848E+00 rms(prec ) = 0.11847E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6881 1.9169 1.9169 0.8716 0.8716 0.8517 0.8517 0.5558 0.5558 0.4174 0.4174 0.1126 0.2722 0.2722 0.2412 0.1968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.90266966 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403047.30034350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.82759045 PAW double counting = 61309.61687154 -59689.30732694 entropy T*S EENTRO = -0.01221777 eigenvalues EBANDS = -2630.59882442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.83050000 eV energy without entropy = -390.81828223 energy(sigma->0) = -390.82642741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11260 total energy-change (2. order) :-0.1749639E+01 (-0.3661827E-01) number of electron 674.0000014 magnetization 42.5037896 augmentation part 200.2056285 magnetization 29.2797129 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.980838 electrons x Angstroem Tr[quadrupol] -14393.831343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028144 eV added-field ion interaction 69.792309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78843E+00 rms(broyden)= 0.78841E+00 rms(prec ) = 0.90346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6912 2.0393 2.0393 0.9926 0.9926 0.7975 0.7975 0.5839 0.5839 0.4523 0.4523 0.1126 0.2734 0.2734 0.2361 0.2361 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.41643547 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403047.52663865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.35739757 PAW double counting = 61246.23067391 -59625.51002728 entropy T*S EENTRO = -0.01233834 eigenvalues EBANDS = -2630.57672306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.58013941 eV energy without entropy = -392.56780106 energy(sigma->0) = -392.57602663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) :-0.1602475E+01 (-0.1858884E-01) number of electron 674.0000014 magnetization 41.7348298 augmentation part 200.3580260 magnetization 28.9216841 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.043738 electrons x Angstroem Tr[quadrupol] -14393.777899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031870 eV added-field ion interaction 71.153937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72454E+00 rms(broyden)= 0.72427E+00 rms(prec ) = 0.77130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6763 2.0758 2.0758 0.9585 0.9585 0.7477 0.7477 0.6074 0.6074 0.5193 0.5193 0.1126 0.3096 0.3096 0.2689 0.2689 0.1967 0.2136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.77433761 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403041.94599878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.01954757 PAW double counting = 61201.05214525 -59580.13530125 entropy T*S EENTRO = -0.01135372 eigenvalues EBANDS = -2637.97707249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.18261483 eV energy without entropy = -394.17126112 energy(sigma->0) = -394.17883026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10573 total energy-change (2. order) :-0.9084780E+00 (-0.1042191E-01) number of electron 674.0000014 magnetization 38.6560787 augmentation part 200.2384037 magnetization 26.1380181 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 1.033257 electrons x Angstroem Tr[quadrupol] -14393.899711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031233 eV added-field ion interaction 67.356610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60999E+00 rms(broyden)= 0.60987E+00 rms(prec ) = 0.64697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7171 2.2575 2.2575 1.1367 1.1367 0.7784 0.7784 0.6778 0.6778 0.5785 0.5785 0.4185 0.1126 0.3365 0.2720 0.2720 0.2426 0.1951 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.97764828 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403050.19129509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.23240408 PAW double counting = 61191.79237094 -59570.89869327 entropy T*S EENTRO = -0.00826494 eigenvalues EBANDS = -2626.03634383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.09109283 eV energy without entropy = -395.08282789 energy(sigma->0) = -395.08833785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12802 total energy-change (2. order) :-0.3094809E+01 (-0.5964277E-01) number of electron 674.0000014 magnetization 34.0426804 augmentation part 200.2304269 magnetization 22.4743730 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.074348 electrons x Angstroem Tr[quadrupol] -14392.858558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033767 eV added-field ion interaction 66.829784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67373E+00 rms(broyden)= 0.67371E+00 rms(prec ) = 0.74775E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7545 2.5267 2.5267 1.3830 1.3830 0.7814 0.7814 0.6580 0.6580 0.5812 0.5812 0.4426 0.4426 0.1126 0.2694 0.2694 0.2693 0.2693 0.1961 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.44828844 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403031.94156972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.81594113 PAW double counting = 61109.93518014 -59488.88468746 entropy T*S EENTRO = -0.00155218 eigenvalues EBANDS = -2644.59858283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.18590150 eV energy without entropy = -398.18434932 energy(sigma->0) = -398.18538410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13623 total energy-change (2. order) :-0.3298071E+01 (-0.9864469E-01) number of electron 674.0000014 magnetization 28.8159461 augmentation part 200.1829575 magnetization 18.6094243 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 1.065223 electrons x Angstroem Tr[quadrupol] -14392.406276 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033195 eV added-field ion interaction 59.905756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63139E+00 rms(broyden)= 0.63138E+00 rms(prec ) = 0.70052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7959 3.6204 2.3028 1.4904 1.4904 0.7883 0.7883 0.5970 0.5970 0.6719 0.6719 0.5010 0.5010 0.1126 0.3010 0.3010 0.2706 0.2706 0.2452 0.1958 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.52483179 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403021.82972982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.28815816 PAW double counting = 60977.02406383 -59355.15451333 entropy T*S EENTRO = -0.01410274 eigenvalues EBANDS = -2649.36376184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.48397296 eV energy without entropy = -401.46987022 energy(sigma->0) = -401.47927205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13828 total energy-change (2. order) :-0.3674141E+01 (-0.1134584E+00) number of electron 674.0000014 magnetization 25.8648432 augmentation part 200.1072969 magnetization 17.5611223 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.968978 electrons x Angstroem Tr[quadrupol] -14392.625604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027468 eV added-field ion interaction 42.928964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58362E+00 rms(broyden)= 0.58361E+00 rms(prec ) = 0.63633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8070 4.0706 2.2629 1.5817 1.5817 0.7990 0.7990 0.6165 0.6165 0.6331 0.6331 0.5435 0.5435 0.4141 0.1126 0.3212 0.2695 0.2695 0.2478 0.2335 0.1960 0.2015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.55376668 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403024.71581142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.42533662 PAW double counting = 60878.29963293 -59255.60899768 entropy T*S EENTRO = -0.02369401 eigenvalues EBANDS = -2631.12942775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.15811365 eV energy without entropy = -405.13441965 energy(sigma->0) = -405.15021565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12437 total energy-change (2. order) :-0.1853211E+01 (-0.3882992E-01) number of electron 674.0000014 magnetization 23.4343157 augmentation part 200.0331313 magnetization 16.4464684 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.860822 electrons x Angstroem Tr[quadrupol] -14393.454742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021678 eV added-field ion interaction 33.000538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58661E+00 rms(broyden)= 0.58660E+00 rms(prec ) = 0.63260E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7905 4.1511 2.2792 1.6359 1.6359 0.8054 0.8054 0.6403 0.6403 0.6125 0.6125 0.5705 0.5705 0.4285 0.1126 0.3277 0.2694 0.2694 0.2419 0.2419 0.1962 0.2022 0.1418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.63113086 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403037.08477245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.00157999 PAW double counting = 60849.71753544 -59226.67898935 entropy T*S EENTRO = -0.02747235 eigenvalues EBANDS = -2609.61141801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.01132489 eV energy without entropy = -406.98385254 energy(sigma->0) = -407.00216744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11731 total energy-change (2. order) :-0.1162850E+01 (-0.2306276E-01) number of electron 674.0000014 magnetization 22.9625052 augmentation part 199.9939428 magnetization 17.0963294 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.816695 electrons x Angstroem Tr[quadrupol] -14396.023107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019513 eV added-field ion interaction 60.549343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54023E+00 rms(broyden)= 0.54023E+00 rms(prec ) = 0.55918E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7699 4.1528 2.2401 1.5979 1.5979 0.8040 0.8040 0.6283 0.6283 0.6444 0.6444 0.5760 0.5760 0.3275 0.4440 0.1126 0.3212 0.2692 0.2692 0.2493 0.2493 0.1961 0.2017 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.18210125 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403051.19708867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09465705 PAW double counting = 60830.59522591 -59207.29242647 entropy T*S EENTRO = -0.02915712 eigenvalues EBANDS = -2623.56856825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.17417531 eV energy without entropy = -408.14501819 energy(sigma->0) = -408.16445627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10407 total energy-change (2. order) :-0.3766820E+00 (-0.1518340E-02) number of electron 674.0000014 magnetization 24.6649865 augmentation part 199.9926352 magnetization 19.0266842 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.826612 electrons x Angstroem Tr[quadrupol] -14396.919152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019989 eV added-field ion interaction 76.082323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53501E+00 rms(broyden)= 0.53501E+00 rms(prec ) = 0.54902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7911 4.2327 2.1873 1.5711 1.5711 1.2041 0.8059 0.8059 0.6803 0.6803 0.6294 0.6294 0.5992 0.5992 0.4532 0.1126 0.3390 0.2672 0.2672 0.2699 0.2699 0.2402 0.2000 0.1956 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.71460487 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403053.22327413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74812474 PAW double counting = 60824.72655492 -59201.37492084 entropy T*S EENTRO = -0.02924401 eigenvalues EBANDS = -2637.15378384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.55085731 eV energy without entropy = -408.52161330 energy(sigma->0) = -408.54110930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) : 0.3561147E+00 (-0.4621105E-02) number of electron 674.0000014 magnetization 27.6709959 augmentation part 200.0327385 magnetization 20.9327393 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.919542 electrons x Angstroem Tr[quadrupol] -14397.139858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024737 eV added-field ion interaction 92.866360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48856E+00 rms(broyden)= 0.48854E+00 rms(prec ) = 0.49765E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8835 4.5362 3.2759 2.1665 1.5306 1.5306 0.8680 0.8680 0.7887 0.7887 0.6034 0.6034 0.5707 0.5707 0.5922 0.4569 0.1126 0.3061 0.3061 0.2694 0.2694 0.2563 0.2467 0.2006 0.1958 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1446.49389468 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403051.77293231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10262624 PAW double counting = 60846.35603634 -59223.09773985 entropy T*S EENTRO = -0.02978468 eigenvalues EBANDS = -2655.28792401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.19474262 eV energy without entropy = -408.16495794 energy(sigma->0) = -408.18481439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12700 total energy-change (2. order) : 0.2954639E+00 (-0.9940280E-02) number of electron 674.0000014 magnetization 30.5069240 augmentation part 199.9778666 magnetization 22.2450255 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.966849 electrons x Angstroem Tr[quadrupol] -14397.374008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027347 eV added-field ion interaction 103.413404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49591E+00 rms(broyden)= 0.49589E+00 rms(prec ) = 0.52787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9435 4.9697 4.6874 2.2090 1.5706 1.5706 0.9301 0.9301 0.7931 0.7931 0.6028 0.6028 0.6190 0.5674 0.5674 0.1126 0.3984 0.3984 0.3153 0.2696 0.2696 0.2875 0.2476 0.2476 0.2006 0.1958 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1457.03832781 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403061.92277328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53810263 PAW double counting = 60888.10360857 -59264.84358071 entropy T*S EENTRO = -0.01794107 eigenvalues EBANDS = -2655.83610370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.89927877 eV energy without entropy = -407.88133769 energy(sigma->0) = -407.89329841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12493 total energy-change (2. order) : 0.2165790E+00 (-0.8300485E-02) number of electron 674.0000014 magnetization 32.7934436 augmentation part 199.9884718 magnetization 23.4039792 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 1.015280 electrons x Angstroem Tr[quadrupol] -14397.189790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030156 eV added-field ion interaction 114.651887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55392E+00 rms(broyden)= 0.55391E+00 rms(prec ) = 0.59081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9358 5.6146 4.6348 2.2184 1.5777 1.5777 0.9387 0.9387 0.7940 0.7940 0.6027 0.6027 0.6105 0.5657 0.5657 0.4085 0.4085 0.1126 0.3158 0.2697 0.2697 0.2874 0.2476 0.2476 0.2006 0.1958 0.1744 0.0919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1468.27400265 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403058.26562792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95359451 PAW double counting = 60910.08358928 -59286.77756150 entropy T*S EENTRO = -0.00956667 eigenvalues EBANDS = -2670.98221110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.68269978 eV energy without entropy = -407.67313310 energy(sigma->0) = -407.67951088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11080 total energy-change (2. order) : 0.4057066E+00 (-0.4012149E-02) number of electron 674.0000014 magnetization 25.1530262 augmentation part 200.0076546 magnetization 15.1265776 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 1.076902 electrons x Angstroem Tr[quadrupol] -14396.810616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033927 eV added-field ion interaction 124.823679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61358E+00 rms(broyden)= 0.61357E+00 rms(prec ) = 0.65075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9013 6.2654 2.1971 1.7886 1.7886 1.6160 1.6160 0.9437 0.9437 0.8002 0.8002 0.6056 0.6056 0.6478 0.5808 0.5808 0.4556 0.4556 0.1126 0.3175 0.3017 0.2699 0.2699 0.2563 0.2466 0.1958 0.2005 0.2013 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1478.44202249 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403050.12265782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.47293725 PAW double counting = 60925.62970545 -59302.35585641 entropy T*S EENTRO = -0.00944313 eigenvalues EBANDS = -2689.37478198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.27699316 eV energy without entropy = -407.26755003 energy(sigma->0) = -407.27384545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14927 total energy-change (2. order) :-0.1675418E+01 (-0.5196588E-01) number of electron 674.0000014 magnetization 16.3268236 augmentation part 199.9605805 magnetization 8.8977720 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.834480 electrons x Angstroem Tr[quadrupol] -14398.587386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020372 eV added-field ion interaction 94.234859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53781E+00 rms(broyden)= 0.53780E+00 rms(prec ) = 0.56549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0230 9.3192 2.1347 2.1347 2.1488 1.7421 1.7421 0.9546 0.9546 0.8090 0.8090 0.6094 0.6094 0.6033 0.6033 0.5476 0.5476 0.5415 0.1126 0.3521 0.2695 0.2695 0.2944 0.2944 0.2513 0.2477 0.1740 0.2005 0.1959 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1447.86675808 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403080.04781224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77546543 PAW double counting = 60872.75473754 -59249.21616498 entropy T*S EENTRO = -0.02013479 eigenvalues EBANDS = -2629.10634164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.95241164 eV energy without entropy = -408.93227685 energy(sigma->0) = -408.94570004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15450 total energy-change (2. order) :-0.8009339E+00 (-0.7060865E-01) number of electron 674.0000014 magnetization 6.9685042 augmentation part 199.9283475 magnetization 3.5355536 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.557503 electrons x Angstroem Tr[quadrupol] -14400.669198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009093 eV added-field ion interaction 59.630027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60006E+00 rms(broyden)= 0.60003E+00 rms(prec ) = 0.60893E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1563 13.5261 2.3214 2.3214 2.0694 1.7441 1.7441 0.9765 0.9765 0.8125 0.8125 0.6129 0.6129 0.6335 0.6335 0.5754 0.5754 0.4564 0.4564 0.1126 0.3441 0.3044 0.2693 0.2693 0.2740 0.2474 0.2474 0.2005 0.1959 0.1740 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.27320545 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403104.41314283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.09799410 PAW double counting = 60846.95969242 -59223.57393645 entropy T*S EENTRO = -0.01835586 eigenvalues EBANDS = -2570.11988334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.75334551 eV energy without entropy = -409.73498965 energy(sigma->0) = -409.74722689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15076 total energy-change (2. order) :-0.1145016E+01 (-0.4235144E-01) number of electron 674.0000014 magnetization 3.7443934 augmentation part 199.9066652 magnetization 2.4438624 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.252391 electrons x Angstroem Tr[quadrupol] -14403.898427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001864 eV added-field ion interaction 24.736437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43116E+00 rms(broyden)= 0.43115E+00 rms(prec ) = 0.45843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1647 14.7340 2.3531 2.3531 2.0330 1.7046 1.7046 0.9780 0.9780 0.8114 0.8114 0.6151 0.6151 0.6427 0.6427 0.5524 0.5524 0.5261 0.1126 0.3692 0.3692 0.3180 0.2697 0.2697 0.2852 0.2508 0.2508 0.2433 0.2004 0.1958 0.1740 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.38684469 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403147.18735299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.06100115 PAW double counting = 60839.33637889 -59216.19047937 entropy T*S EENTRO = 0.01343028 eigenvalues EBANDS = -2492.35926514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.89836151 eV energy without entropy = -410.91179179 energy(sigma->0) = -410.90283827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11969 total energy-change (2. order) :-0.7543798E+00 (-0.6191040E-02) number of electron 674.0000014 magnetization 3.4539649 augmentation part 199.9347203 magnetization 2.7613648 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.139277 electrons x Angstroem Tr[quadrupol] -14404.921672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000567 eV added-field ion interaction 12.403686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37115E+00 rms(broyden)= 0.37115E+00 rms(prec ) = 0.40009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1423 14.7749 2.3622 2.3622 2.0074 1.7223 1.7223 0.9805 0.9805 0.8053 0.8053 0.6198 0.6198 0.6282 0.6282 0.5583 0.5448 0.5448 0.3923 0.3923 0.1126 0.3452 0.2690 0.2690 0.2926 0.2926 0.2740 0.2432 0.2432 0.2005 0.1958 0.1740 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.05538918 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403155.23549216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.29719914 PAW double counting = 60838.56744601 -59215.57601201 entropy T*S EENTRO = 0.00477701 eigenvalues EBANDS = -2471.80712950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.65274135 eV energy without entropy = -411.65751835 energy(sigma->0) = -411.65433368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10424 total energy-change (2. order) :-0.9456786E-01 (-0.1182033E-02) number of electron 674.0000014 magnetization 4.3392965 augmentation part 199.9751685 magnetization 3.7678764 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.129497 electrons x Angstroem Tr[quadrupol] -14404.826927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000491 eV added-field ion interaction 11.146267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35338E+00 rms(broyden)= 0.35337E+00 rms(prec ) = 0.37988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 15.2053 2.5679 2.5679 1.8111 1.8111 1.8384 1.0549 1.0549 0.7950 0.7950 0.7659 0.7659 0.6062 0.6062 0.6091 0.6091 0.6015 0.6015 0.4449 0.4449 0.1126 0.3276 0.3031 0.2693 0.2693 0.2746 0.2478 0.2478 0.2005 0.1959 0.1905 0.1740 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.79804775 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403148.71808108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18103251 PAW double counting = 60845.84721280 -59222.97312409 entropy T*S EENTRO = 0.00264153 eigenvalues EBANDS = -2476.92611960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.74730920 eV energy without entropy = -411.74995073 energy(sigma->0) = -411.74818971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12038 total energy-change (2. order) :-0.2658820E+00 (-0.4099628E-02) number of electron 674.0000014 magnetization 4.2687953 augmentation part 200.1662987 magnetization 3.8642460 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.145360 electrons x Angstroem Tr[quadrupol] -14404.389689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000618 eV added-field ion interaction 12.511695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46950E+00 rms(broyden)= 0.46901E+00 rms(prec ) = 0.51737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1423 15.4487 2.5649 2.5649 1.8177 1.8177 1.7447 1.0157 1.0157 0.7920 0.7920 0.8244 0.8244 0.6079 0.6079 0.6228 0.6228 0.5844 0.5844 0.4382 0.4382 0.1126 0.3152 0.3152 0.2693 0.2693 0.2737 0.2480 0.2480 0.2005 0.1959 0.1909 0.1740 0.1779 0.1174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.16334767 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403133.21576432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88350419 PAW double counting = 60888.55186624 -59266.00339838 entropy T*S EENTRO = -0.00450979 eigenvalues EBANDS = -2493.42931780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.01319121 eV energy without entropy = -412.00868142 energy(sigma->0) = -412.01168795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10452 total energy-change (2. order) : 0.3902929E+00 (-0.7077501E-03) number of electron 674.0000014 magnetization 3.2002641 augmentation part 200.1425189 magnetization 2.7742834 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.127612 electrons x Angstroem Tr[quadrupol] -14404.658199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000476 eV added-field ion interaction 10.984051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43723E+00 rms(broyden)= 0.43723E+00 rms(prec ) = 0.48974E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1599 16.2194 2.5215 2.5215 1.8873 1.8873 1.7310 0.9768 0.9768 0.9216 0.9216 0.8600 0.8600 0.6157 0.6157 0.6081 0.6081 0.5385 0.5385 0.5319 0.4497 0.4497 0.1126 0.3798 0.3296 0.2962 0.2694 0.2694 0.2746 0.2474 0.2474 0.2005 0.1959 0.1902 0.1740 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.63584596 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403138.96348471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25148919 PAW double counting = 60898.70570091 -59276.19606716 entropy T*S EENTRO = -0.00325861 eigenvalues EBANDS = -2486.09420491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.62289835 eV energy without entropy = -411.61963974 energy(sigma->0) = -411.62181215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11792 total energy-change (2. order) : 0.1721596E+00 (-0.2923472E-02) number of electron 674.0000014 magnetization 2.8890373 augmentation part 200.0755369 magnetization 2.5724919 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.052818 electrons x Angstroem Tr[quadrupol] -14405.143141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction 4.388678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36402E+00 rms(broyden)= 0.36394E+00 rms(prec ) = 0.39150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2203 18.1960 2.4086 2.4086 2.1528 2.1528 1.7870 1.2339 1.2339 0.9415 0.9415 0.8063 0.8063 0.6898 0.6118 0.6118 0.5669 0.5669 0.5379 0.5379 0.5220 0.4627 0.4627 0.1126 0.3390 0.3189 0.2694 0.2694 0.2869 0.2733 0.2474 0.2474 0.2005 0.1959 0.1901 0.1740 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.04086764 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403145.53513799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23550860 PAW double counting = 60910.63502718 -59288.31403902 entropy T*S EENTRO = 0.00038351 eigenvalues EBANDS = -2472.55442968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.45073878 eV energy without entropy = -411.45112229 energy(sigma->0) = -411.45086662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13166 total energy-change (2. order) :-0.3771693E+00 (-0.3991059E-02) number of electron 674.0000014 magnetization 2.7205034 augmentation part 199.9899181 magnetization 2.2692555 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.035902 electrons x Angstroem Tr[quadrupol] -14405.359755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction -2.875961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40940E+00 rms(broyden)= 0.40919E+00 rms(prec ) = 0.41636E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2393 19.8189 2.2763 2.2763 2.2925 2.2925 1.8135 1.2407 1.2407 0.9097 0.9097 0.7847 0.7847 0.6075 0.6075 0.6434 0.6434 0.5833 0.5833 0.5271 0.5271 0.4567 0.4567 0.1126 0.3682 0.3417 0.2694 0.2694 0.2927 0.2735 0.2491 0.2454 0.2301 0.2005 0.1959 0.1901 0.1740 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.77627252 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403145.45667275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61584380 PAW double counting = 60939.28505822 -59317.23104817 entropy T*S EENTRO = 0.00343301 eigenvalues EBANDS = -2464.86187573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.82790811 eV energy without entropy = -411.83134112 energy(sigma->0) = -411.82905244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11747 total energy-change (2. order) :-0.3796940E+00 (-0.1640662E-02) number of electron 674.0000014 magnetization 2.4258116 augmentation part 199.9865176 magnetization 1.9844871 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.066940 electrons x Angstroem Tr[quadrupol] -14405.482167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction -5.162612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36509E+00 rms(broyden)= 0.36506E+00 rms(prec ) = 0.37137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2456 20.9524 2.1973 2.1973 2.3044 2.3044 1.8133 1.2387 1.2387 0.8803 0.8803 0.7321 0.7321 0.6292 0.6292 0.6069 0.6069 0.6667 0.6667 0.5686 0.5686 0.5283 0.4687 0.4687 0.1126 0.3379 0.3075 0.2694 0.2694 0.2815 0.2743 0.2471 0.2471 0.2005 0.1959 0.1901 0.1740 0.1784 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.48952767 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403143.94537941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20127216 PAW double counting = 60951.29282436 -59329.34030697 entropy T*S EENTRO = 0.00351367 eigenvalues EBANDS = -2463.95013453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.20760206 eV energy without entropy = -412.21111573 energy(sigma->0) = -412.20877328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11627 total energy-change (2. order) :-0.1888613E+00 (-0.2071867E-02) number of electron 674.0000014 magnetization 2.3401537 augmentation part 199.9934525 magnetization 1.9535646 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.073918 electrons x Angstroem Tr[quadrupol] -14405.573259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction -5.480211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29179E+00 rms(broyden)= 0.29178E+00 rms(prec ) = 0.29907E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2546 21.8114 2.3560 2.3560 2.0923 2.0923 1.7805 1.2519 1.2519 0.8647 0.8647 0.8512 0.8512 0.7783 0.7783 0.6544 0.6544 0.6087 0.6087 0.6180 0.5395 0.5395 0.4713 0.4713 0.1126 0.3391 0.3391 0.2694 0.2694 0.2959 0.2959 0.2712 0.2475 0.2475 0.2005 0.1959 0.1901 0.1740 0.1668 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.17189999 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403141.80727894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01372160 PAW double counting = 60951.21024831 -59329.29392608 entropy T*S EENTRO = 0.00343877 eigenvalues EBANDS = -2465.73564797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.39646332 eV energy without entropy = -412.39990209 energy(sigma->0) = -412.39760958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12212 total energy-change (2. order) :-0.1473430E+00 (-0.2872847E-02) number of electron 674.0000014 magnetization 2.6170686 augmentation part 200.0042758 magnetization 2.2497969 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.050281 electrons x Angstroem Tr[quadrupol] -14405.427951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction -3.727807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20175E+00 rms(broyden)= 0.20174E+00 rms(prec ) = 0.21319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2523 22.1651 2.4838 2.4838 1.9673 1.9673 1.6914 1.2971 1.2971 0.9285 0.9285 0.9340 0.9340 0.8514 0.8514 0.6308 0.6308 0.5952 0.5952 0.5581 0.5581 0.5843 0.5282 0.4506 0.4506 0.1126 0.3350 0.3350 0.2694 0.2694 0.2922 0.2726 0.2533 0.2475 0.2475 0.2005 0.1959 0.1901 0.1740 0.1670 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.92438976 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403134.49520891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82403594 PAW double counting = 60951.68168472 -59329.84775334 entropy T*S EENTRO = 0.00325643 eigenvalues EBANDS = -2474.67529186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.54380630 eV energy without entropy = -412.54706273 energy(sigma->0) = -412.54489178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11685 total energy-change (2. order) :-0.1220517E+00 (-0.1556510E-02) number of electron 674.0000014 magnetization 2.5737847 augmentation part 200.0110343 magnetization 2.1533285 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.009490 electrons x Angstroem Tr[quadrupol] -14404.931475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.675258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14103E+00 rms(broyden)= 0.14102E+00 rms(prec ) = 0.15535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2499 22.4700 2.5741 2.5741 1.8762 1.8762 1.6274 1.4153 1.4153 1.0396 1.0396 0.9496 0.9496 0.8265 0.8265 0.6166 0.6166 0.5889 0.5889 0.5831 0.5831 0.5846 0.5846 0.4457 0.4457 0.4426 0.1126 0.3381 0.3141 0.2694 0.2694 0.2836 0.2774 0.2507 0.2507 0.2465 0.2005 0.1959 0.1901 0.1740 0.1666 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.97701065 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403121.43074622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62024217 PAW double counting = 60956.33262659 -59334.63069262 entropy T*S EENTRO = 0.00327843 eigenvalues EBANDS = -2490.57865794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.66585796 eV energy without entropy = -412.66913639 energy(sigma->0) = -412.66695077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11013 total energy-change (2. order) :-0.1025398E+00 (-0.6404563E-03) number of electron 674.0000014 magnetization 1.9828709 augmentation part 200.0229943 magnetization 1.5728194 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.031278 electrons x Angstroem Tr[quadrupol] -14404.372137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 2.132299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11382E+00 rms(broyden)= 0.11381E+00 rms(prec ) = 0.13014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2633 22.9073 2.7381 2.7381 1.8510 1.8510 1.6974 1.5370 1.5370 1.0836 1.0836 0.9653 0.9653 0.8126 0.8126 0.6295 0.6295 0.6033 0.6033 0.6789 0.6789 0.5540 0.5540 0.5752 0.4651 0.4651 0.1126 0.3441 0.3441 0.2694 0.2694 0.3002 0.2911 0.2727 0.2480 0.2480 0.2458 0.2005 0.1959 0.1901 0.1740 0.1666 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.78454164 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403106.71587730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43057128 PAW double counting = 60955.23643584 -59333.63675962 entropy T*S EENTRO = 0.00296336 eigenvalues EBANDS = -2507.91135391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.76839772 eV energy without entropy = -412.77136108 energy(sigma->0) = -412.76938551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11205 total energy-change (2. order) :-0.1213293E+00 (-0.5009642E-03) number of electron 674.0000014 magnetization 1.2729366 augmentation part 200.0464915 magnetization 0.9811873 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.080231 electrons x Angstroem Tr[quadrupol] -14403.669567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000188 eV added-field ion interaction 5.469538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95815E-01 rms(broyden)= 0.95813E-01 rms(prec ) = 0.11691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2776 23.2507 3.0224 3.0224 1.9083 1.9083 1.7542 1.5994 1.5994 1.1071 1.1071 0.9766 0.9766 0.8148 0.8148 0.7541 0.7541 0.6328 0.6328 0.6024 0.6024 0.6263 0.5522 0.5522 0.4703 0.4703 0.4223 0.1126 0.3335 0.3270 0.2694 0.2694 0.2969 0.2790 0.2790 0.2475 0.2475 0.2440 0.2005 0.1959 0.1901 0.1740 0.1666 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.12162032 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403087.16486901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20438671 PAW double counting = 60945.54165511 -59324.01305468 entropy T*S EENTRO = 0.00189042 eigenvalues EBANDS = -2530.62243692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.88972706 eV energy without entropy = -412.89161748 energy(sigma->0) = -412.89035720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11564 total energy-change (2. order) :-0.1054621E+00 (-0.6122162E-03) number of electron 674.0000014 magnetization 0.8510543 augmentation part 200.0662965 magnetization 0.7047551 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.136607 electrons x Angstroem Tr[quadrupol] -14402.720166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000546 eV added-field ion interaction 8.905231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74930E-01 rms(broyden)= 0.74929E-01 rms(prec ) = 0.95435E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2843 23.3934 3.2701 3.2701 1.9449 1.9449 1.7207 1.7207 1.6098 1.1309 1.1309 0.9930 0.9930 0.8187 0.8187 0.8603 0.8603 0.6308 0.6308 0.6006 0.6006 0.6437 0.5568 0.5568 0.5339 0.4550 0.4550 0.1126 0.3858 0.3338 0.3233 0.2694 0.2694 0.2839 0.2839 0.2705 0.2476 0.2476 0.2430 0.2005 0.1959 0.1901 0.1740 0.1666 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.55695587 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403063.41368167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98235576 PAW double counting = 60938.60985955 -59317.16887416 entropy T*S EENTRO = 0.00082474 eigenvalues EBANDS = -2557.60371018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.99518912 eV energy without entropy = -412.99601385 energy(sigma->0) = -412.99546403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11861 total energy-change (2. order) :-0.1546572E+00 (-0.7579159E-03) number of electron 674.0000014 magnetization 0.3024129 augmentation part 200.0768601 magnetization 0.2449957 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.211494 electrons x Angstroem Tr[quadrupol] -14401.305685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001309 eV added-field ion interaction 12.524961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57146E-01 rms(broyden)= 0.57144E-01 rms(prec ) = 0.70000E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3022 24.1674 3.2114 1.9465 1.9465 1.9848 1.9848 0.9611 0.9611 1.0811 1.0811 1.0928 0.9442 0.8090 0.8090 0.6800 0.6800 0.6027 0.6027 0.5701 0.5701 0.5131 0.4076 0.4076 0.1135 0.3626 0.3626 0.3096 0.3070 0.1666 0.1680 0.1735 0.1930 0.1897 0.2012 0.2800 0.2429 0.2429 0.2398 0.2572 0.2643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.17592364 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403033.93329722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.69899199 PAW double counting = 60941.77853161 -59320.45347405 entropy T*S EENTRO = 0.00022494 eigenvalues EBANDS = -2590.45782817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.14984627 eV energy without entropy = -413.15007122 energy(sigma->0) = -413.14992125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11395 total energy-change (2. order) :-0.7762195E-01 (-0.5158842E-03) number of electron 674.0000014 magnetization 0.1169129 augmentation part 200.0811170 magnetization 0.1684823 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.230309 electrons x Angstroem Tr[quadrupol] -14400.572646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001552 eV added-field ion interaction 12.952062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60345E-01 rms(broyden)= 0.60344E-01 rms(prec ) = 0.64013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2991 24.3283 3.3930 1.9543 1.9543 1.9942 1.9942 1.4715 0.9652 0.9652 1.1103 1.1103 0.8078 0.8078 0.8564 0.6769 0.6769 0.6040 0.6040 0.5741 0.5741 0.5753 0.4464 0.3943 0.3943 0.1133 0.3594 0.3290 0.3100 0.3059 0.1666 0.1680 0.1735 0.1931 0.1898 0.2014 0.2784 0.2395 0.2426 0.2426 0.2615 0.2567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.60278072 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403020.69703552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.57960729 PAW double counting = 60941.48246974 -59320.11467680 entropy T*S EENTRO = 0.00039592 eigenvalues EBANDS = -2604.12209056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.22746822 eV energy without entropy = -413.22786414 energy(sigma->0) = -413.22760019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11153 total energy-change (2. order) :-0.5813199E-01 (-0.3277061E-03) number of electron 674.0000014 magnetization 0.0864993 augmentation part 200.0811261 magnetization 0.1640350 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.276754 electrons x Angstroem Tr[quadrupol] -14399.567098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002241 eV added-field ion interaction 13.912596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51996E-01 rms(broyden)= 0.51996E-01 rms(prec ) = 0.56378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3085 24.5091 3.4981 2.5021 1.9545 1.9545 1.7952 1.7952 0.9700 0.9700 1.1294 1.1294 0.8200 0.8200 0.6813 0.6813 0.7963 0.7963 0.6244 0.6244 0.5777 0.5777 0.5762 0.4008 0.4008 0.1126 0.3829 0.3593 0.3168 0.3067 0.1666 0.1680 0.1735 0.1930 0.1897 0.2014 0.2809 0.2809 0.2395 0.2427 0.2427 0.2615 0.2539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.56262594 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -403004.27135149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.48554066 PAW double counting = 60941.35224737 -59319.95109074 entropy T*S EENTRO = 0.00055329 eigenvalues EBANDS = -2621.50520623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.28560021 eV energy without entropy = -413.28615350 energy(sigma->0) = -413.28578464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11576 total energy-change (2. order) :-0.6526354E-01 (-0.3687198E-03) number of electron 674.0000014 magnetization 0.0932018 augmentation part 200.0812530 magnetization 0.1583793 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.317057 electrons x Angstroem Tr[quadrupol] -14398.701392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002941 eV added-field ion interaction 16.884578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36408E-01 rms(broyden)= 0.36407E-01 rms(prec ) = 0.38835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3201 24.5859 4.2205 2.9716 1.9565 1.9565 1.6781 1.6781 0.9645 0.9645 1.0981 1.0981 1.1032 0.8282 0.8282 0.7006 0.7006 0.7461 0.7461 0.6189 0.6189 0.5658 0.5658 0.4280 0.4280 0.1163 0.3947 0.3570 0.3570 0.3161 0.1735 0.1666 0.1680 0.1898 0.1933 0.2014 0.2934 0.2812 0.2718 0.2621 0.2464 0.2464 0.2385 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.53390765 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402989.35789234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.40677946 PAW double counting = 60942.80818558 -59321.38136262 entropy T*S EENTRO = 0.00036772 eigenvalues EBANDS = -2639.40193019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35086375 eV energy without entropy = -413.35123147 energy(sigma->0) = -413.35098633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11905 total energy-change (2. order) :-0.5434681E-01 (-0.3680991E-03) number of electron 674.0000014 magnetization 0.1742929 augmentation part 200.0813086 magnetization 0.2174823 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.340225 electrons x Angstroem Tr[quadrupol] -14398.462252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003386 eV added-field ion interaction 30.299594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28720E-01 rms(broyden)= 0.28718E-01 rms(prec ) = 0.32139E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 24.4905 6.2249 2.9718 1.9580 1.9580 1.7280 1.6425 1.6425 0.9453 0.9453 1.0424 1.0424 0.8314 0.8314 0.8219 0.8219 0.7044 0.7044 0.6146 0.6146 0.5785 0.5785 0.5172 0.4174 0.4174 0.1206 0.3696 0.3598 0.3286 0.1668 0.1679 0.1732 0.3056 0.1897 0.1932 0.2012 0.2885 0.2815 0.2634 0.2372 0.2484 0.2484 0.2479 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.94847833 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402975.27263068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.33941576 PAW double counting = 60945.89238424 -59324.45227652 entropy T*S EENTRO = 0.00005414 eigenvalues EBANDS = -2666.90171682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.40521056 eV energy without entropy = -413.40526470 energy(sigma->0) = -413.40522861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12073 total energy-change (2. order) :-0.7413806E-01 (-0.3645412E-03) number of electron 674.0000014 magnetization -0.0123508 augmentation part 200.0831916 magnetization -0.0060335 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.369914 electrons x Angstroem Tr[quadrupol] -14397.866552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004003 eV added-field ion interaction 35.150963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20507E-01 rms(broyden)= 0.20505E-01 rms(prec ) = 0.22284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2175 17.1780 6.6991 2.4466 2.1490 1.8090 1.8090 0.9507 0.9507 1.2505 1.2505 1.1312 1.1312 0.8149 0.5804 0.5804 0.5501 0.5501 0.4478 0.4478 0.5189 0.4446 0.4446 0.4126 0.3726 0.3308 0.3308 0.1524 0.1643 0.1669 0.1725 0.1953 0.1900 0.2979 0.2886 0.2242 0.2729 0.2568 0.2420 0.2478 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.79923067 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402962.30097077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.25197546 PAW double counting = 60949.43909440 -59327.99481091 entropy T*S EENTRO = -0.00003911 eigenvalues EBANDS = -2684.71490934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.47934863 eV energy without entropy = -413.47930951 energy(sigma->0) = -413.47933559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11197 total energy-change (2. order) :-0.5701414E-01 (-0.1290871E-03) number of electron 674.0000014 magnetization 0.0259438 augmentation part 200.0841276 magnetization 0.0599547 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.366338 electrons x Angstroem Tr[quadrupol] -14397.773216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003926 eV added-field ion interaction 34.811151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14441E-01 rms(broyden)= 0.14438E-01 rms(prec ) = 0.15568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2255 17.1374 7.5414 2.5286 2.2474 1.8194 1.8194 0.9541 0.9541 1.2444 1.2444 1.1288 1.1288 0.7619 0.7619 0.5931 0.5931 0.5666 0.5666 0.4635 0.4635 0.4086 0.4086 0.4088 0.3645 0.3645 0.1504 0.1659 0.1671 0.1720 0.1964 0.1905 0.3327 0.3211 0.2239 0.2917 0.2917 0.2743 0.2590 0.2420 0.2485 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.45949540 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402960.29190719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.19433316 PAW double counting = 60952.07920697 -59330.66149940 entropy T*S EENTRO = -0.00021121 eigenvalues EBANDS = -2686.35686149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.53636277 eV energy without entropy = -413.53615157 energy(sigma->0) = -413.53629237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10682 total energy-change (2. order) :-0.2603750E-01 (-0.4976283E-04) number of electron 674.0000014 magnetization 0.0763930 augmentation part 200.0855550 magnetization 0.0931605 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.366530 electrons x Angstroem Tr[quadrupol] -14397.691469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003930 eV added-field ion interaction 34.829370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12507E-01 rms(broyden)= 0.12507E-01 rms(prec ) = 0.13725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2344 16.8951 8.4264 2.5769 2.2310 1.8152 1.8152 1.3013 1.3013 0.9514 0.9514 1.1314 1.1314 0.8950 0.8950 0.5868 0.5868 0.6081 0.5581 0.5581 0.4853 0.4853 0.3900 0.3900 0.4092 0.3782 0.1504 0.3435 0.3183 0.3183 0.1658 0.1670 0.1721 0.1969 0.1903 0.2240 0.2913 0.2775 0.2775 0.2626 0.2419 0.2456 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.47771020 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402959.40074357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.17383885 PAW double counting = 60951.45169188 -59330.02488755 entropy T*S EENTRO = -0.00020737 eigenvalues EBANDS = -2687.28088368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.56240027 eV energy without entropy = -413.56219290 energy(sigma->0) = -413.56233114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11035 total energy-change (2. order) :-0.2444225E-01 (-0.4667786E-04) number of electron 674.0000014 magnetization 0.1161086 augmentation part 200.0848016 magnetization 0.1160890 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.363602 electrons x Angstroem Tr[quadrupol] -14397.590285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003868 eV added-field ion interaction 33.466308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13017E-01 rms(broyden)= 0.13017E-01 rms(prec ) = 0.15029E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2396 16.7814 9.1042 2.6258 1.8175 1.8175 2.1845 1.6108 0.9516 0.9516 1.3113 1.1241 1.1241 0.9832 0.9832 0.5969 0.5969 0.6624 0.5628 0.5628 0.4649 0.4649 0.4327 0.3761 0.3761 0.4000 0.3730 0.3338 0.3338 0.1526 0.1658 0.1664 0.1726 0.1893 0.1970 0.3016 0.2240 0.2847 0.2738 0.2677 0.2628 0.2417 0.2489 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.11471103 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402959.57761350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.15482321 PAW double counting = 60950.76421853 -59329.32870677 entropy T*S EENTRO = -0.00021067 eigenvalues EBANDS = -2685.75514531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.58684251 eV energy without entropy = -413.58663184 energy(sigma->0) = -413.58677229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11264 total energy-change (2. order) :-0.2599454E-01 (-0.4914354E-04) number of electron 674.0000014 magnetization 0.0943208 augmentation part 200.0838667 magnetization 0.0802211 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.357178 electrons x Angstroem Tr[quadrupol] -14397.540938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003732 eV added-field ion interaction 31.809348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11416E-01 rms(broyden)= 0.11415E-01 rms(prec ) = 0.13575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2475 16.9783 9.3864 2.7129 1.8169 1.8169 2.1271 2.1271 0.9526 0.9526 1.1329 1.1329 1.1389 1.1389 0.7855 0.7855 0.5779 0.5779 0.6424 0.5218 0.5218 0.5588 0.5588 0.3911 0.3911 0.3849 0.3849 0.1476 0.3490 0.3490 0.1664 0.1668 0.1730 0.1894 0.1967 0.3131 0.2994 0.2246 0.2843 0.2749 0.2609 0.2609 0.2495 0.2423 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.45788669 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402960.76568995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.13564124 PAW double counting = 60949.69708437 -59328.25451532 entropy T*S EENTRO = -0.00022055 eigenvalues EBANDS = -2682.92410452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.61283705 eV energy without entropy = -413.61261651 energy(sigma->0) = -413.61276354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9996 total energy-change (2. order) :-0.1420654E-01 (-0.2042332E-04) number of electron 674.0000014 magnetization 0.1119316 augmentation part 200.0835573 magnetization 0.0993581 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.348471 electrons x Angstroem Tr[quadrupol] -14397.630215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003552 eV added-field ion interaction 31.033978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86418E-02 rms(broyden)= 0.86415E-02 rms(prec ) = 0.97682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1200 9.8867 9.8867 2.4107 2.3063 2.3063 1.3217 1.3217 1.2300 1.2300 0.9154 0.9154 0.8208 0.8208 0.7263 0.7263 0.6506 0.4797 0.4797 0.5054 0.4571 0.3919 0.3919 0.1419 0.3880 0.3880 0.1662 0.1668 0.1728 0.1899 0.1975 0.3237 0.3237 0.3294 0.2896 0.2813 0.2613 0.2613 0.2492 0.2448 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.68269614 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402962.93550033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.12801215 PAW double counting = 60948.73420551 -59327.29246237 entropy T*S EENTRO = -0.00016324 eigenvalues EBANDS = -2679.98491244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.62704359 eV energy without entropy = -413.62688035 energy(sigma->0) = -413.62698918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9663 total energy-change (2. order) :-0.8166504E-02 (-0.1258895E-04) number of electron 674.0000014 magnetization 0.0631968 augmentation part 200.0824414 magnetization 0.0425766 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.340966 electrons x Angstroem Tr[quadrupol] -14397.723062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003401 eV added-field ion interaction 30.365580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76554E-02 rms(broyden)= 0.76550E-02 rms(prec ) = 0.80197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1306 11.1290 9.3660 2.4093 2.4309 2.4309 1.3139 1.3139 1.2252 1.2252 0.9388 0.8235 0.8235 0.8251 0.8251 0.7514 0.6802 0.5315 0.5315 0.5691 0.4837 0.3950 0.3950 0.1377 0.3871 0.3871 0.3667 0.1662 0.1669 0.1729 0.1895 0.1988 0.3331 0.3226 0.2872 0.2872 0.2585 0.2585 0.2494 0.2423 0.2444 0.2818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.01444978 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402965.27120474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.12647413 PAW double counting = 60948.19836523 -59326.75924843 entropy T*S EENTRO = -0.00017087 eigenvalues EBANDS = -2676.98495617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.63521010 eV energy without entropy = -413.63503923 energy(sigma->0) = -413.63515314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9021 total energy-change (2. order) :-0.6284418E-02 (-0.9854054E-05) number of electron 674.0000014 magnetization 0.0441987 augmentation part 200.0822458 magnetization 0.0319495 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.335068 electrons x Angstroem Tr[quadrupol] -14397.762488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003284 eV added-field ion interaction 29.840318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51724E-02 rms(broyden)= 0.51719E-02 rms(prec ) = 0.55731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1388 11.7504 9.2781 2.5002 2.5002 2.4089 1.3127 1.3127 1.2544 1.2020 1.2020 0.8336 0.8336 0.8263 0.8263 0.7103 0.7103 0.5823 0.5823 0.5532 0.4894 0.4894 0.3964 0.3964 0.1386 0.3911 0.3843 0.1729 0.1662 0.1669 0.1897 0.1991 0.3473 0.3280 0.3114 0.2872 0.2805 0.2681 0.2596 0.2443 0.2415 0.2504 0.2521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.48930416 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402966.33935139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.12056804 PAW double counting = 60947.62440469 -59326.18922502 entropy T*S EENTRO = -0.00013892 eigenvalues EBANDS = -2675.38813706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64149452 eV energy without entropy = -413.64135559 energy(sigma->0) = -413.64144821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8369 total energy-change (2. order) :-0.2823251E-02 (-0.5093328E-05) number of electron 674.0000014 magnetization 0.0317966 augmentation part 200.0819455 magnetization 0.0228073 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.331005 electrons x Angstroem Tr[quadrupol] -14397.783613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003205 eV added-field ion interaction 29.478474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37917E-02 rms(broyden)= 0.37911E-02 rms(prec ) = 0.44027E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1453 12.0950 9.1684 2.6107 2.6107 2.4088 1.3059 1.3059 1.6050 1.2006 1.2006 0.8770 0.8770 0.8219 0.7631 0.7631 0.6462 0.6462 0.6651 0.5554 0.5554 0.5356 0.4042 0.4042 0.1344 0.3924 0.3765 0.3765 0.1731 0.1663 0.1669 0.1896 0.1994 0.3191 0.3295 0.3275 0.2842 0.2774 0.2643 0.2595 0.2417 0.2442 0.2499 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.12754004 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402967.04213122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.11754718 PAW double counting = 60947.50686353 -59326.07520942 entropy T*S EENTRO = -0.00013964 eigenvalues EBANDS = -2674.31986923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64431777 eV energy without entropy = -413.64417813 energy(sigma->0) = -413.64427122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7975 total energy-change (2. order) :-0.1683453E-02 (-0.3802600E-05) number of electron 674.0000014 magnetization 0.0314429 augmentation part 200.0811880 magnetization 0.0249235 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.325899 electrons x Angstroem Tr[quadrupol] -14397.825776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003107 eV added-field ion interaction 29.023732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29427E-02 rms(broyden)= 0.29420E-02 rms(prec ) = 0.36436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1531 12.2473 9.2628 2.7005 2.7005 2.4606 1.7890 1.3034 1.3034 1.1818 1.1818 1.0445 0.8871 0.8871 0.7912 0.7912 0.6873 0.6873 0.6709 0.5374 0.5374 0.5386 0.5386 0.4026 0.4026 0.1346 0.3950 0.3816 0.3606 0.1730 0.1665 0.1669 0.1896 0.1990 0.3282 0.3233 0.3127 0.2868 0.2802 0.2619 0.2619 0.2469 0.2469 0.2444 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.67289525 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402968.18672900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.11666131 PAW double counting = 60947.44214156 -59326.01395652 entropy T*S EENTRO = -0.00011993 eigenvalues EBANDS = -2672.71797488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64600122 eV energy without entropy = -413.64588129 energy(sigma->0) = -413.64596124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7311 total energy-change (2. order) :-0.1072142E-02 (-0.2338648E-05) number of electron 674.0000014 magnetization 0.0223860 augmentation part 200.0806063 magnetization 0.0159535 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.320803 electrons x Angstroem Tr[quadrupol] -14397.873879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003011 eV added-field ion interaction 28.569928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25082E-02 rms(broyden)= 0.25075E-02 rms(prec ) = 0.30458E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0740 10.1603 6.2021 3.7492 2.2007 1.9989 1.2643 1.2643 1.3809 1.3809 0.9484 0.9484 0.8028 0.8028 0.7094 0.7094 0.6996 0.6267 0.5789 0.5206 0.5206 0.4225 0.4225 0.1206 0.3903 0.3633 0.1735 0.1661 0.1671 0.1907 0.3418 0.3135 0.3135 0.2979 0.2793 0.2793 0.2626 0.2535 0.2403 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.21918810 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402969.41006189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.11752090 PAW double counting = 60947.38806055 -59325.96202912 entropy T*S EENTRO = -0.00012060 eigenvalues EBANDS = -2671.04071228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64707336 eV energy without entropy = -413.64695276 energy(sigma->0) = -413.64703316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6769 total energy-change (2. order) :-0.5745527E-03 (-0.1147035E-05) number of electron 674.0000014 magnetization 0.0237046 augmentation part 200.0802148 magnetization 0.0193036 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.316291 electrons x Angstroem Tr[quadrupol] -14398.013366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002927 eV added-field ion interaction 30.055500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24447E-02 rms(broyden)= 0.24441E-02 rms(prec ) = 0.31423E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0780 10.4513 6.4734 3.7852 2.2733 2.0103 1.2812 1.2812 1.4423 1.4423 0.9748 0.9748 0.7979 0.7979 0.7211 0.7211 0.7007 0.6065 0.6065 0.5218 0.5218 0.4326 0.4326 0.1214 0.4021 0.3857 0.1735 0.1660 0.1670 0.1904 0.3497 0.3133 0.3133 0.3166 0.2792 0.2792 0.2647 0.2358 0.2563 0.2406 0.2443 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.70484400 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402970.39994630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.11825597 PAW double counting = 60947.31126395 -59325.88625174 entropy T*S EENTRO = -0.00010233 eigenvalues EBANDS = -2671.53679244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64764791 eV energy without entropy = -413.64754559 energy(sigma->0) = -413.64761381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6551 total energy-change (2. order) :-0.4033188E-03 (-0.8967734E-06) number of electron 674.0000014 magnetization 0.0101676 augmentation part 200.0799910 magnetization 0.0053031 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.313676 electrons x Angstroem Tr[quadrupol] -14398.087417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002878 eV added-field ion interaction 30.742856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16643E-02 rms(broyden)= 0.16638E-02 rms(prec ) = 0.20931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0913 10.9430 5.6858 4.6021 2.3843 2.0242 1.6682 1.6172 1.2256 1.2256 0.9912 0.9912 0.8027 0.8027 0.7694 0.7694 0.6961 0.6961 0.6495 0.5384 0.5384 0.5343 0.4317 0.4317 0.1190 0.3904 0.3670 0.1663 0.1676 0.1742 0.1824 0.1912 0.3350 0.3132 0.3132 0.2848 0.2787 0.2787 0.2648 0.2561 0.2406 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.39224797 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402971.05689103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.11906101 PAW double counting = 60947.24270405 -59325.81808467 entropy T*S EENTRO = -0.00010109 eigenvalues EBANDS = -2671.56806846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64805123 eV energy without entropy = -413.64795014 energy(sigma->0) = -413.64801754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6732 total energy-change (2. order) :-0.4077848E-03 (-0.7663298E-06) number of electron 674.0000014 magnetization 0.0009588 augmentation part 200.0799926 magnetization -0.0010449 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.310241 electrons x Angstroem Tr[quadrupol] -14397.653835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002816 eV added-field ion interaction 21.149794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93501E-03 rms(broyden)= 0.93412E-03 rms(prec ) = 0.12051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0985 11.2466 5.1848 5.1848 2.4991 1.9914 1.9914 1.5007 1.2410 1.2410 0.9829 0.9588 0.9588 0.8215 0.8215 0.7495 0.7495 0.6799 0.6799 0.5517 0.5517 0.5075 0.5075 0.4243 0.4243 0.1185 0.3906 0.3625 0.1659 0.1674 0.1741 0.1789 0.1904 0.3286 0.3133 0.3133 0.2792 0.2792 0.2749 0.2642 0.2551 0.2405 0.2451 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.79924928 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402971.79185467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.11954748 PAW double counting = 60947.05079856 -59325.62650335 entropy T*S EENTRO = -0.00009331 eigenvalues EBANDS = -2661.24068400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64845902 eV energy without entropy = -413.64836571 energy(sigma->0) = -413.64842792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5206 total energy-change (2. order) :-0.1750492E-03 (-0.2955889E-06) number of electron 674.0000014 magnetization 0.0021280 augmentation part 200.0800263 magnetization 0.0022426 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.308109 electrons x Angstroem Tr[quadrupol] -14397.397873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002777 eV added-field ion interaction 15.488810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67570E-03 rms(broyden)= 0.67465E-03 rms(prec ) = 0.92181E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1098 11.2440 6.2095 4.5412 2.6329 2.1300 2.1300 1.3134 1.3134 1.4808 1.1533 0.9822 0.9822 0.7892 0.7892 0.7346 0.7346 0.6921 0.6921 0.6296 0.5573 0.5573 0.5628 0.4175 0.4175 0.1185 0.3917 0.3786 0.1660 0.1675 0.1742 0.1776 0.1905 0.3585 0.3172 0.3138 0.3138 0.2789 0.2789 0.2404 0.2451 0.2451 0.2540 0.2694 0.2649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.13830375 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402972.18232965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.11974530 PAW double counting = 60946.90597481 -59325.48133056 entropy T*S EENTRO = -0.00009148 eigenvalues EBANDS = -2655.18998721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64863407 eV energy without entropy = -413.64854258 energy(sigma->0) = -413.64860357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4026 total energy-change (2. order) :-0.7793220E-04 (-0.1346135E-06) number of electron 674.0000014 magnetization -0.0020684 augmentation part 200.0800261 magnetization -0.0022425 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.307221 electrons x Angstroem Tr[quadrupol] -14397.272184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002761 eV added-field ion interaction 12.694299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41704E-03 rms(broyden)= 0.41543E-03 rms(prec ) = 0.49929E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0443 9.9365 4.9475 2.8086 2.4837 1.8653 1.8653 1.6535 1.6535 1.1088 1.0196 1.0196 0.8241 0.7665 0.6645 0.6645 0.6677 0.6677 0.5133 0.5133 0.5488 0.4503 0.4503 0.1232 0.3957 0.1660 0.1670 0.1793 0.1913 0.3588 0.3588 0.3275 0.3083 0.3037 0.2777 0.2694 0.2656 0.2541 0.2398 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.34380830 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402972.38678879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.12007489 PAW double counting = 60946.85955921 -59325.43425359 entropy T*S EENTRO = -0.00009035 eigenvalues EBANDS = -2652.19210265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64871200 eV energy without entropy = -413.64862165 energy(sigma->0) = -413.64868188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4070 total energy-change (2. order) :-0.3959915E-04 (-0.8563610E-07) number of electron 674.0000014 magnetization -0.0027153 augmentation part 200.0801245 magnetization -0.0019881 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.306629 electrons x Angstroem Tr[quadrupol] -14397.188862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002751 eV added-field ion interaction 10.840097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38964E-03 rms(broyden)= 0.38792E-03 rms(prec ) = 0.43848E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0450 10.0842 4.9096 3.0491 2.4485 1.9261 1.9261 1.6678 1.6678 1.1718 1.0196 1.0196 0.9165 0.7838 0.6926 0.6926 0.6568 0.6568 0.5118 0.5118 0.6063 0.4687 0.4687 0.1233 0.3864 0.1659 0.1671 0.1793 0.1918 0.3609 0.3584 0.3230 0.3230 0.3081 0.3040 0.2779 0.2708 0.2645 0.2398 0.2536 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.48961687 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402972.48674335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.12011316 PAW double counting = 60946.82399239 -59325.39854167 entropy T*S EENTRO = -0.00009113 eigenvalues EBANDS = -2650.23817885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64875160 eV energy without entropy = -413.64866047 energy(sigma->0) = -413.64872122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2829 total energy-change (2. order) :-0.2619909E-04 (-0.2949689E-07) number of electron 674.0000014 magnetization -0.0018419 augmentation part 200.0801951 magnetization -0.0010822 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.306702 electrons x Angstroem Tr[quadrupol] -14397.141277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002752 eV added-field ion interaction 9.927603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34473E-03 rms(broyden)= 0.34278E-03 rms(prec ) = 0.41327E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0414 10.1627 4.9067 3.0551 2.4501 1.7805 1.7805 1.8058 1.8058 1.2907 1.0332 1.0332 1.1097 0.7919 0.6887 0.6887 0.6796 0.6796 0.4992 0.4992 0.6343 0.5144 0.5144 0.1205 0.4020 0.4020 0.3643 0.3643 0.1658 0.1670 0.1820 0.1901 0.3327 0.3077 0.3008 0.2794 0.2768 0.2269 0.2393 0.2575 0.2462 0.2462 0.2648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.57712186 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402972.42254180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.11992615 PAW double counting = 60946.82493689 -59325.39910868 entropy T*S EENTRO = -0.00009177 eigenvalues EBANDS = -2649.39010143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64877780 eV energy without entropy = -413.64868603 energy(sigma->0) = -413.64874721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2822 total energy-change (2. order) :-0.1483442E-04 (-0.2851345E-07) number of electron 674.0000014 magnetization -0.0006534 augmentation part 200.0802161 magnetization -0.0000962 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.306366 electrons x Angstroem Tr[quadrupol] -14397.146177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002746 eV added-field ion interaction 9.916724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29280E-03 rms(broyden)= 0.29053E-03 rms(prec ) = 0.37432E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0497 10.1708 4.9493 3.0751 2.4500 2.1887 2.1887 1.8875 1.4877 1.4877 1.1322 1.0214 1.0214 0.8156 0.7992 0.6735 0.6735 0.6629 0.6629 0.5079 0.5079 0.5621 0.4833 0.4833 0.1210 0.3895 0.3895 0.1657 0.1670 0.1817 0.1879 0.1879 0.3675 0.3372 0.3372 0.3015 0.3015 0.2800 0.2769 0.2394 0.2560 0.2461 0.2461 0.2643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.56624914 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402972.47542093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.11997020 PAW double counting = 60946.82413084 -59325.39807142 entropy T*S EENTRO = -0.00009304 eigenvalues EBANDS = -2649.32663840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64879263 eV energy without entropy = -413.64869959 energy(sigma->0) = -413.64876162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3216 total energy-change (2. order) :-0.1509042E-04 (-0.5136962E-07) number of electron 674.0000014 magnetization 0.0017179 augmentation part 200.0802413 magnetization 0.0019950 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.305921 electrons x Angstroem Tr[quadrupol] -14397.153101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002738 eV added-field ion interaction 9.902316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21338E-03 rms(broyden)= 0.21025E-03 rms(prec ) = 0.26632E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0524 10.1739 4.6823 3.1637 2.5792 2.3563 2.3563 1.7475 1.6703 1.6703 1.1723 1.0245 1.0245 0.8774 0.7731 0.6818 0.6818 0.6613 0.6613 0.5112 0.5112 0.6240 0.5496 0.4696 0.4696 0.1270 0.4277 0.1657 0.1668 0.1737 0.1838 0.1897 0.3647 0.3647 0.3336 0.3045 0.3045 0.2998 0.2786 0.2786 0.2389 0.2538 0.2461 0.2461 0.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.55184883 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402972.55134440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.12004690 PAW double counting = 60946.82649274 -59325.40011194 entropy T*S EENTRO = -0.00009302 eigenvalues EBANDS = -2649.23672782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64880772 eV energy without entropy = -413.64871471 energy(sigma->0) = -413.64877672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2942 total energy-change (2. order) :-0.5105336E-05 (-0.3653479E-07) number of electron 674.0000014 magnetization 0.0017179 augmentation part 200.0802413 magnetization 0.0019950 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.305612 electrons x Angstroem Tr[quadrupol] -14397.157430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002732 eV added-field ion interaction 9.892329 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.54186741 Ewald energy TEWEN = 353168.09044767 -Hartree energ DENC = -402972.59391744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.12010414 PAW double counting = 60946.85004546 -59325.42349348 entropy T*S EENTRO = -0.00009285 eigenvalues EBANDS = -2649.18440704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64881283 eV energy without entropy = -413.64871997 energy(sigma->0) = -413.64878188 -------------------------------------------------------------------------------------------------------- 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 -74.0741 2 -74.0703 3 -74.0761 4 -74.0674 5 -74.0695 6 -74.0586 7 -74.0709 8 -74.0672 9 -74.0668 10 -74.0693 11 -74.0751 12 -74.0716 13 -74.0659 14 -74.0702 15 -74.0699 16 -74.0632 17 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-0.7297 1.00000 314 -0.7102 1.00000 315 -0.6793 1.00000 316 -0.6246 1.00000 317 -0.6188 1.00000 318 -0.5636 1.00003 319 -0.5372 1.00050 320 -0.5335 1.00071 321 -0.5290 1.00109 322 -0.4292 0.88062 323 -0.4189 0.75021 324 -0.3734 0.08108 325 -0.3688 0.04425 326 -0.3670 0.03156 327 -0.3636 0.01186 328 -0.3597 -0.00626 329 -0.3588 -0.00940 330 -0.3573 -0.01460 331 -0.3558 -0.01916 332 -0.3549 -0.02136 333 -0.3516 -0.02827 334 -0.3477 -0.03316 335 -0.3416 -0.03545 336 -0.3121 -0.01356 337 -0.3110 -0.01274 338 -0.3074 -0.01037 339 -0.1718 -0.00000 340 -0.1400 -0.00000 341 -0.1307 -0.00000 342 -0.1292 -0.00000 343 -0.1271 -0.00000 344 -0.1244 -0.00000 345 -0.1228 -0.00000 346 -0.1187 -0.00000 347 -0.1084 -0.00000 348 -0.1056 -0.00000 349 -0.1015 -0.00000 350 -0.0990 -0.00000 351 -0.0959 -0.00000 352 -0.0914 -0.00000 353 -0.0048 -0.00000 354 0.1762 -0.00000 355 0.1772 -0.00000 356 0.1795 -0.00000 357 0.2020 -0.00000 358 0.2022 -0.00000 359 0.2056 -0.00000 360 0.2696 -0.00000 361 0.5190 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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) -37.78171 E6 (eV) : -19.9813 E8 (eV) : -17.8005 % E8 : 47.11 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 388861.21336387913.07909************ -449.48814 28.11448 168.31812 Hartree398954.28060398205.70389************ -274.82761 13.14695 161.17845 E(xc) -2988.91725 -2989.74758 -3008.21633 -0.73695 0.03599 -0.07875 Local ************************805615.45837 702.82797 -30.63260 -328.41811 n-local 310.02232 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-.132E-03 0.135E-03 0.154E-02 ----------------------------------------------------------------------------------------------- -.495E+02 -.184E+02 0.599E+01 0.284E-12 0.114E-12 0.637E-11 0.495E+02 0.184E+02 -.556E+01 -.369E-03 0.182E-02 -.426E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.02506 6.37459 0.02662 -0.006683 0.007613 -0.091889 9.63919 8.77433 0.02557 -0.000788 -0.003775 -0.106850 8.25381 6.37433 0.02719 0.002768 0.006750 -0.082386 6.86798 8.77512 0.02513 -0.000016 0.003286 -0.100283 12.41080 3.97333 0.02687 0.002912 -0.004371 -0.080363 11.02509 1.57342 0.02568 0.003036 0.002265 -0.087362 9.63953 3.97374 0.02551 -0.000305 0.002988 -0.100221 2.70960 1.57339 0.02646 -0.002345 0.013402 -0.087791 15.18281 8.77521 0.02678 -0.000450 0.004886 -0.084474 13.79667 6.37463 0.02664 -0.005829 0.004916 -0.086431 12.41087 8.77457 0.02611 -0.004289 0.000922 -0.095588 5.48180 6.37440 0.02703 0.003310 0.003559 -0.079044 8.25391 1.57296 0.02599 0.000523 -0.001357 -0.091708 6.86810 3.97369 0.02712 0.001400 0.001160 -0.077600 5.48203 1.57319 0.02695 -0.002597 -0.000736 -0.080747 4.09591 3.97369 0.02622 -0.002462 -0.000457 -0.089084 12.41092 7.17306 2.30932 -0.003286 -0.012596 0.032956 11.02575 4.77352 2.30865 0.010706 -0.010614 0.022460 9.63952 7.17391 2.31104 -0.000183 -0.004018 0.053466 13.79971 4.77327 2.31282 0.013784 -0.015220 0.055918 11.02439 9.57387 2.30916 -0.006535 -0.006978 0.029471 4.09649 2.37528 2.31213 0.008165 0.010907 0.066531 8.25441 9.57447 2.30782 0.006014 0.013924 0.002270 12.41488 2.37530 2.31284 0.046475 0.015000 0.077024 8.25247 4.77436 2.30994 -0.009457 -0.000540 0.042408 6.86737 7.17331 2.31048 0.003680 -0.011292 0.045740 5.48018 4.77340 2.31349 -0.005268 -0.008926 0.042641 15.18317 7.17085 2.31081 0.000751 -0.022778 0.030422 9.63978 2.37291 2.30899 0.006667 -0.004602 0.037806 13.79709 9.57426 2.30967 -0.001162 -0.002632 0.042156 6.86498 2.37441 2.31093 -0.021654 0.005210 0.040080 16.56905 9.57271 2.30974 0.008369 -0.014299 0.040133 5.47879 3.16997 4.57147 0.018845 -0.000054 0.053329 4.09823 5.56686 4.57141 -0.010914 0.021630 -0.027518 2.72033 3.17161 4.57874 0.030322 0.001211 0.124801 12.40965 5.56614 4.55912 -0.015106 -0.007714 0.056158 6.87139 0.76893 4.55892 0.003328 0.006991 0.093251 11.02600 7.96756 4.56009 0.000401 0.005533 0.059504 4.09572 0.76510 4.55912 0.005128 -0.003791 0.067264 13.79835 7.96964 4.55640 0.001358 0.020525 0.053290 9.63884 5.56427 4.56257 -0.001000 -0.004568 0.080126 8.25650 3.16579 4.55579 -0.001474 -0.018467 0.087928 6.86824 5.56806 4.56784 0.033474 -0.015127 0.004853 11.02607 3.16549 4.55892 0.003326 0.005752 0.075495 8.25265 7.96866 4.55952 -0.000310 0.001215 0.064804 1.32203 0.76824 4.55643 0.008732 0.003256 0.073281 5.48062 7.96774 4.56197 0.006813 0.030498 0.027333 9.63969 0.76896 4.56275 -0.009370 0.003197 0.081001 6.89046 3.94863 6.85115 -0.074321 -0.000609 -0.190384 5.48478 1.54314 6.85558 -0.010104 0.037255 0.027079 4.08821 3.95716 6.88684 0.012770 0.154877 -0.029771 8.25704 1.55854 6.87895 0.009422 0.007821 0.055721 5.49197 6.38285 6.85123 0.060294 0.051175 -0.242389 15.17948 8.76753 6.85954 0.006990 -0.001816 0.025406 13.77894 6.37280 6.84653 0.002835 0.024742 -0.086543 12.40972 8.76035 6.86049 0.007513 0.024510 -0.009053 2.70475 1.54591 6.85731 0.013496 0.017325 0.027562 12.39830 3.95961 6.85930 0.003078 0.009611 0.017091 11.02607 1.55855 6.86279 -0.011024 0.006073 -0.016311 9.64537 3.95833 6.87392 0.019468 0.001753 0.006549 9.64033 8.75582 6.86182 -0.010060 0.000746 -0.015561 8.26499 6.36312 6.87366 -0.026055 -0.040552 0.210176 6.87228 8.76318 6.85976 0.003894 -0.000030 0.001721 11.02307 6.36056 6.86413 -0.019815 -0.008365 -0.015705 7.91405 3.43410 9.34748 -1.507736 3.795233 0.024591 7.85177 5.35028 9.07614 -0.714048 -1.554637 0.945873 5.49344 4.60008 9.42232 -0.214634 -0.060649 -0.210090 4.55055 5.79319 9.37485 -0.357716 0.289413 -0.042772 7.32176 4.56673 9.63018 1.958320 -2.745034 -4.072256 4.57170 4.84736 9.14523 0.240046 -0.483899 0.506612 8.97042 3.92192 11.19952 -3.203290 1.852215 1.556712 6.31314 5.32057 11.56785 2.486352 -0.410565 0.818856 7.41000 4.25153 11.49041 1.205524 -0.988277 0.492319 ----------------------------------------------------------------------------------- total drift: 0.000281 -0.000613 0.002225 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -451.4305273960 eV energy without entropy= -451.4304345429 energy(sigma->0) = -451.43049644 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.376 0.216 7.202 7.794 2 0.376 0.216 7.202 7.794 3 0.376 0.216 7.202 7.793 4 0.376 0.215 7.203 7.794 5 0.376 0.215 7.203 7.793 6 0.376 0.215 7.204 7.795 7 0.376 0.215 7.203 7.794 8 0.375 0.215 7.203 7.794 9 0.376 0.215 7.203 7.794 10 0.376 0.215 7.203 7.794 11 0.376 0.215 7.202 7.794 12 0.376 0.215 7.202 7.793 13 0.376 0.215 7.203 7.794 14 0.376 0.215 7.203 7.794 15 0.376 0.215 7.203 7.794 16 0.376 0.215 7.203 7.794 17 0.367 0.276 7.197 7.840 18 0.366 0.275 7.198 7.840 19 0.367 0.275 7.198 7.840 20 0.366 0.275 7.199 7.840 21 0.366 0.275 7.198 7.840 22 0.366 0.275 7.198 7.839 23 0.366 0.275 7.199 7.841 24 0.366 0.275 7.198 7.839 25 0.366 0.275 7.198 7.839 26 0.366 0.275 7.198 7.840 27 0.366 0.275 7.199 7.839 28 0.366 0.275 7.199 7.840 29 0.367 0.276 7.196 7.838 30 0.367 0.276 7.196 7.839 31 0.366 0.275 7.199 7.840 32 0.366 0.275 7.196 7.838 33 0.365 0.274 7.195 7.835 34 0.365 0.273 7.200 7.838 35 0.366 0.275 7.190 7.831 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.366 0.273 7.198 7.837 40 0.366 0.274 7.198 7.838 41 0.365 0.272 7.199 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.366 0.272 7.201 7.838 46 0.366 0.274 7.197 7.837 47 0.366 0.275 7.196 7.837 48 0.366 0.273 7.199 7.838 49 0.370 0.217 7.220 7.807 50 0.375 0.213 7.206 7.794 51 0.353 0.216 7.198 7.766 52 0.375 0.216 7.203 7.793 53 0.369 0.213 7.222 7.804 54 0.375 0.215 7.203 7.793 55 0.376 0.213 7.212 7.800 56 0.376 0.216 7.200 7.792 57 0.375 0.213 7.204 7.792 58 0.375 0.213 7.205 7.793 59 0.375 0.214 7.202 7.791 60 0.375 0.217 7.204 7.796 61 0.376 0.216 7.200 7.792 62 0.380 0.221 7.206 7.807 63 0.376 0.216 7.201 7.792 64 0.376 0.215 7.200 7.792 65 0.766 0.252 0.125 1.143 66 0.993 0.488 0.249 1.730 67 1.148 0.665 0.344 2.157 68 1.175 0.636 0.357 2.167 69 0.155 0.618 0.000 0.773 70 0.147 0.639 0.000 0.787 71 0.157 0.609 0.000 0.766 72 0.156 0.616 0.000 0.772 73 0.539 0.639 0.088 1.266 -------------------------------------------------- tot 28.94 20.83 462.02 511.79 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): 6309.596 User time (sec): 5238.764 System time (sec): 1070.831 Elapsed time (sec): 6321.637 Maximum memory used (kb): 214392. Average memory used (kb): N/A Minor page faults: 334869 Major page faults: 9 Voluntary context switches: 4508