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 05:49:50 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- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.80 3 0.412 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 0.162 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 2.80 5 0.912 0.414 0.001- 8 2.77 6 2.77 7 2.77 16 2.77 1 2.77 10 2.77 18 2.79 24 2.79 20 2.80 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 2.80 7 0.662 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 2.80 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 2.80 10 0.912 0.664 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.80 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 2.80 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 2.80 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 2.80 15 0.412 0.164 0.001- 11 2.77 13 2.77 14 2.77 16 2.77 2 2.77 8 2.77 31 2.79 21 2.79 22 2.80 16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.77 20 2.79 22 2.79 27 2.80 17 0.746 0.747 0.080- 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 0.080- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 29 2.77 19 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 25 2.77 23 2.77 18 2.77 26 2.77 3 2.79 1 2.79 2 2.80 20 0.996 0.497 0.080- 36 2.76 34 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 35 2.77 18 2.77 16 2.79 10 2.80 5 2.80 21 0.496 0.997 0.080- 39 2.76 37 2.76 38 2.76 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- 33 2.76 39 2.76 24 2.77 31 2.77 20 2.77 35 2.77 27 2.77 23 2.77 21 2.77 16 2.79 15 2.80 8 2.80 23 0.246 0.997 0.080- 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 35 2.78 29 2.78 32 2.78 8 2.79 5 2.79 6 2.80 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 2.80 27 0.246 0.497 0.080- 34 2.76 43 2.76 20 2.77 33 2.77 28 2.77 22 2.77 31 2.77 26 2.77 25 2.77 16 2.80 12 2.80 14 2.80 28 0.996 0.747 0.080- 40 2.76 47 2.76 20 2.77 27 2.77 34 2.77 26 2.77 17 2.77 32 2.77 30 2.78 12 2.79 10 2.79 9 2.80 29 0.746 0.247 0.080- 42 2.75 44 2.76 48 2.77 30 2.77 18 2.77 32 2.77 25 2.77 31 2.78 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 2.78 9 2.79 11 2.79 13 2.79 31 0.495 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 2.78 15 2.79 14 2.79 13 2.80 32 0.996 0.997 0.080- 46 2.76 48 2.76 47 2.76 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 2.76 31 2.77 34 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- 27 2.76 20 2.76 35 2.76 33 2.77 28 2.77 47 2.77 43 2.77 40 2.77 36 2.78 53 2.79 55 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 51 2.79 58 2.79 57 2.80 36 0.829 0.580 0.157- 20 2.76 18 2.76 17 2.76 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78 40 2.78 55 2.78 64 2.80 58 2.81 37 0.580 0.080 0.157- 30 2.76 31 2.76 21 2.76 48 2.77 42 2.77 40 2.77 33 2.78 38 2.78 39 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 2.76 39 2.77 36 2.77 40 2.77 45 2.77 41 2.78 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 0.829 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 0.579 0.157- 25 2.76 18 2.76 19 2.77 42 2.77 43 2.77 44 2.77 36 2.77 38 2.78 45 2.78 64 2.80 62 2.81 60 2.81 42 0.580 0.330 0.157- 29 2.75 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 2.83 43 0.330 0.580 0.157- 27 2.76 25 2.76 26 2.77 41 2.77 34 2.77 33 2.77 45 2.77 47 2.77 42 2.77 53 2.78 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- 19 2.76 26 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 2.76 40 2.77 34 2.77 45 2.77 46 2.77 43 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 2.72 52 2.75 60 2.76 62 2.78 42 2.78 50 2.78 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 2.78 51 2.79 37 2.79 39 2.79 33 2.80 51 0.162 0.412 0.237- 58 2.78 57 2.78 55 2.79 50 2.79 35 2.79 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 60 2.77 50 2.77 56 2.77 48 2.81 37 2.82 42 2.83 53 0.163 0.665 0.236- 63 2.75 68 2.76 54 2.76 62 2.77 47 2.78 43 2.78 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 2.78 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 35 2.79 44 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 2.44 64 2.76 61 2.76 53 2.77 60 2.77 63 2.77 49 2.78 41 2.81 43 2.81 45 2.82 63 0.163 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 0.531 0.364 0.321- 69 1.17 66 1.89 49 2.72 66 0.431 0.559 0.312- 69 1.14 65 1.89 62 2.44 67 0.256 0.479 0.324- 70 0.99 68 1.53 68 0.108 0.604 0.323- 70 0.96 67 1.53 53 2.76 69 0.426 0.468 0.329- 66 1.14 65 1.17 70 0.160 0.506 0.315- 68 0.96 67 0.99 71 0.604 0.409 0.386- 72 0.296 0.553 0.399- 73 0.447 0.442 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) 0.662402520 0.663903640 0.000824570 0.412453720 0.913810190 0.000774850 0.412479210 0.663869090 0.000851970 0.162455930 0.913916210 0.000761660 0.912459040 0.413781770 0.000839950 0.912440870 0.163847650 0.000788260 0.662477580 0.413838380 0.000776760 0.162399670 0.163854480 0.000820740 0.912413130 0.913928630 0.000836770 0.912391860 0.663905510 0.000829420 0.662429220 0.913845940 0.000803020 0.162443600 0.663877560 0.000848270 0.662531270 0.163784930 0.000799600 0.412513200 0.413831510 0.000851470 0.412497080 0.163816430 0.000842670 0.162459730 0.413831850 0.000809890 0.745854930 0.747008040 0.079576210 0.745886390 0.497116380 0.079545840 0.495832490 0.747124150 0.079653970 0.996150960 0.497080840 0.079728540 0.495746130 0.997067390 0.079567980 0.245743810 0.247409550 0.079703940 0.245899670 0.997162170 0.079504920 0.996124420 0.247412390 0.079737260 0.495639770 0.497234980 0.079604590 0.245831300 0.747038940 0.079628320 0.245647770 0.497107110 0.079752940 0.996059430 0.746720820 0.079636820 0.745885940 0.247093720 0.079564120 0.745834890 0.997118710 0.079594150 0.495423650 0.247292980 0.079645430 0.995973860 0.996911620 0.079596000 0.329072600 0.330118990 0.157378300 0.079644510 0.579822640 0.157308740 0.080248990 0.330304450 0.157702270 0.829398840 0.579669050 0.156972450 0.579686990 0.080073450 0.156990470 0.579544240 0.829803600 0.157009750 0.329548350 0.079655860 0.156979780 0.829490680 0.830034530 0.156878650 0.579597420 0.579461020 0.157108340 0.579828370 0.329655470 0.156869220 0.329574910 0.579806260 0.157253630 0.829604820 0.329677170 0.156982810 0.329337630 0.829928530 0.156985650 0.079200890 0.079984540 0.156894500 0.079368690 0.829838260 0.157068760 0.829336320 0.080073010 0.157118920 0.415827210 0.411149660 0.235799280 0.414215630 0.160774680 0.236000590 0.162451180 0.412458310 0.237004160 0.663508430 0.162401530 0.236899510 0.163017860 0.664908190 0.235640160 0.912575620 0.913067280 0.236136920 0.910857240 0.663752440 0.235595960 0.663061290 0.912387710 0.236141410 0.163413020 0.161020960 0.236062310 0.912066480 0.412374690 0.236123030 0.913301880 0.162292910 0.236212340 0.663775720 0.412227620 0.236661070 0.413510630 0.911886800 0.236188920 0.414014780 0.662656280 0.236673300 0.163472120 0.912617990 0.236128960 0.662949440 0.662410710 0.236265320 0.530518370 0.364120570 0.321484590 0.430758430 0.558910750 0.311976880 0.256069560 0.479128100 0.324230830 0.108393320 0.603940140 0.322562940 0.426196970 0.468212350 0.328656560 0.160116660 0.506035060 0.315278440 0.604425290 0.409410700 0.386412720 0.295811010 0.553136180 0.398744270 0.446588760 0.441587370 0.396297800 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) 0.66240252 0.66390364 0.00082457 0.41245372 0.91381019 0.00077485 0.41247921 0.66386909 0.00085197 0.16245593 0.91391621 0.00076166 0.91245904 0.41378177 0.00083995 0.91244087 0.16384765 0.00078826 0.66247758 0.41383838 0.00077676 0.16239967 0.16385448 0.00082074 0.91241313 0.91392863 0.00083677 0.91239186 0.66390551 0.00082942 0.66242922 0.91384594 0.00080302 0.16244360 0.66387756 0.00084827 0.66253127 0.16378493 0.00079960 0.41251320 0.41383151 0.00085147 0.41249708 0.16381643 0.00084267 0.16245973 0.41383185 0.00080989 0.74585493 0.74700804 0.07957621 0.74588639 0.49711638 0.07954584 0.49583249 0.74712415 0.07965397 0.99615096 0.49708084 0.07972854 0.49574613 0.99706739 0.07956798 0.24574381 0.24740955 0.07970394 0.24589967 0.99716217 0.07950492 0.99612442 0.24741239 0.07973726 0.49563977 0.49723498 0.07960459 0.24583130 0.74703894 0.07962832 0.24564777 0.49710711 0.07975294 0.99605943 0.74672082 0.07963682 0.74588594 0.24709372 0.07956412 0.74583489 0.99711871 0.07959415 0.49542365 0.24729298 0.07964543 0.99597386 0.99691162 0.07959600 0.32907260 0.33011899 0.15737830 0.07964451 0.57982264 0.15730874 0.08024899 0.33030445 0.15770227 0.82939884 0.57966905 0.15697245 0.57968699 0.08007345 0.15699047 0.57954424 0.82980360 0.15700975 0.32954835 0.07965586 0.15697978 0.82949068 0.83003453 0.15687865 0.57959742 0.57946102 0.15710834 0.57982837 0.32965547 0.15686922 0.32957491 0.57980626 0.15725363 0.82960482 0.32967717 0.15698281 0.32933763 0.82992853 0.15698565 0.07920089 0.07998454 0.15689450 0.07936869 0.82983826 0.15706876 0.82933632 0.08007301 0.15711892 0.41582721 0.41114966 0.23579928 0.41421563 0.16077468 0.23600059 0.16245118 0.41245831 0.23700416 0.66350843 0.16240153 0.23689951 0.16301786 0.66490819 0.23564016 0.91257562 0.91306728 0.23613692 0.91085724 0.66375244 0.23559596 0.66306129 0.91238771 0.23614141 0.16341302 0.16102096 0.23606231 0.91206648 0.41237469 0.23612303 0.91330188 0.16229291 0.23621234 0.66377572 0.41222762 0.23666107 0.41351063 0.91188680 0.23618892 0.41401478 0.66265628 0.23667330 0.16347212 0.91261799 0.23612896 0.66294944 0.66241071 0.23626532 0.53051837 0.36412057 0.32148459 0.43075843 0.55891075 0.31197688 0.25606956 0.47912810 0.32423083 0.10839332 0.60394014 0.32256294 0.42619697 0.46821235 0.32865656 0.16011666 0.50603506 0.31527844 0.60442529 0.40941070 0.38641272 0.29581101 0.55313618 0.39874427 0.44658876 0.44158737 0.39629780 position of ions in cartesian coordinates (Angst): 11.02430624 6.37449507 0.02395575 9.63849339 8.77398195 0.02251126 8.25324015 6.37416334 0.02475178 6.86738079 8.77499990 0.02212806 12.41011976 3.97294079 0.02440257 11.02442117 1.57318920 0.02290085 9.63891431 3.97348434 0.02256675 2.70882780 1.57325478 0.02384448 15.18214957 8.77511915 0.02431019 13.79592324 6.37451303 0.02409665 12.41014475 8.77432520 0.02332967 5.48116749 6.37424466 0.02464429 8.25335092 1.57258699 0.02323031 6.86754633 3.97341837 0.02473726 5.48142166 1.57288944 0.02448160 4.09523058 3.97342164 0.02352926 12.41021974 7.17242501 2.31188079 11.02530677 4.77308110 2.31099847 9.63888978 7.17353984 2.31413991 13.79976783 4.77273986 2.31630635 11.02348002 9.57337900 2.31164169 4.09603919 2.37551184 2.31559166 8.25398289 9.57428903 2.30980965 12.41544917 2.37553911 2.31655969 8.25150515 4.77421984 2.31270530 6.86667942 7.17272169 2.31339472 5.47916019 4.77299209 2.31701523 15.18261964 7.16966725 2.31364166 9.63931382 2.37247939 2.31152955 13.79647340 9.57387175 2.31240199 6.86356822 2.37439259 2.31389180 16.56859097 9.57188337 2.31245574 5.47839268 3.16964955 4.57221912 4.09722812 5.56718828 4.57019824 2.72073847 3.17143025 4.58163123 12.40882744 5.56571358 4.56042820 6.87081438 0.76882816 4.56095173 11.02532287 7.96738960 4.56151186 4.09523759 0.76481865 4.56064116 13.79773402 7.96960689 4.55770309 9.63815105 5.56371617 4.56437614 8.25592715 3.16519905 4.55742912 6.86809049 5.56703100 4.56859716 11.02529378 3.16540740 4.56072919 8.25199993 7.96858912 4.56081170 1.32148254 0.76797449 4.55816357 5.48011907 7.96772239 4.56322624 9.63864892 0.76882393 4.56468351 6.88942172 3.94766849 6.85053770 5.48361327 1.54368397 6.85638624 4.08752164 3.96023354 6.88554237 8.25651579 1.55930423 6.88250204 5.49324749 6.38414030 6.84591488 15.17917623 8.76684887 6.86034696 13.77806053 6.37304332 6.84463077 12.40906883 8.76032395 6.86047740 2.70435523 1.54604863 6.85817936 12.39796742 3.95943066 6.85994342 11.02534848 1.55826131 6.86253809 9.64437749 3.95801856 6.87557478 9.63954903 8.75551445 6.86185768 8.26354171 6.36251850 6.87593009 6.87145057 8.76253500 6.86011570 11.02209391 6.36016065 6.86407729 7.90028768 3.49611697 9.33990258 7.87406878 5.36640200 9.06368068 5.49503979 4.60036597 9.41968748 4.54965742 5.79875333 9.37123125 7.32071434 4.49555800 9.54826561 4.58037703 4.85871413 9.15959896 8.97074980 3.93097180 11.22622133 6.34590929 5.31095725 11.58448260 7.39920183 4.23991728 11.51340674 -------------------------------------------------------------------------------------------------------- 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 4652 (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) : 0.4218223E+04 (-0.2537642E+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 242, dipolmoment 0.000000 0.000000 -0.000308 electrons x Angstroem Tr[quadrupol] -14400.573809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.001062 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65333337 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403598.36679610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.11549837 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00176995 eigenvalues EBANDS = 2481.57516985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4218.22308077 eV energy without entropy = 4218.22485072 energy(sigma->0) = 4218.22367076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4319594E+04 (-0.3917576E+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 242, dipolmoment 0.000000 0.000000 -0.000308 electrons x Angstroem Tr[quadrupol] -14400.573809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.001062 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65333337 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403598.36679610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.11549837 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00093379 eigenvalues EBANDS = -1838.01991556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.37116847 eV energy without entropy = -101.37023469 energy(sigma->0) = -101.37085721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10320 total energy-change (2. order) :-0.3232353E+03 (-0.3015128E+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 242, dipolmoment 0.000000 0.000000 -0.000308 electrons x Angstroem Tr[quadrupol] -14400.573809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.001062 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65333337 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403598.36679610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.11549837 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01118871 eigenvalues EBANDS = -2161.26731831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.60644872 eV energy without entropy = -424.61763744 energy(sigma->0) = -424.61017830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10656 total energy-change (2. order) :-0.8638895E+01 (-0.8528732E+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 242, dipolmoment 0.000000 0.000000 -0.000308 electrons x Angstroem Tr[quadrupol] -14400.573809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.001062 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65333337 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403598.36679610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.11549837 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01231398 eigenvalues EBANDS = -2169.90733818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.24534333 eV energy without entropy = -433.25765731 energy(sigma->0) = -433.24944799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.2939220E+00 (-0.2932555E+00) number of electron 674.0000013 magnetization 69.8750314 augmentation part 188.1938431 magnetization 53.5913403 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.000308 electrons x Angstroem Tr[quadrupol] -14400.573809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.001062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97589E+01 rms(broyden)= 0.97585E+01 rms(prec ) = 0.98385E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65333337 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403598.36679610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.11549837 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01258685 eigenvalues EBANDS = -2170.20153309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.53926536 eV energy without entropy = -433.55185222 energy(sigma->0) = -433.54346098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9657 total energy-change (2. order) : 0.3938439E+02 (-0.1061762E+02) number of electron 674.0000014 magnetization 67.7757606 augmentation part 200.2247393 magnetization 51.5688126 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 1.066293 electrons x Angstroem Tr[quadrupol] -14385.868972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033262 eV added-field ion interaction 15.411219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78813E+01 rms(broyden)= 0.78802E+01 rms(prec ) = 0.86712E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7446 0.7446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.03022739 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402713.92840286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18317357 PAW double counting = 51858.42159508 -50150.35340611 entropy T*S EENTRO = 0.02218583 eigenvalues EBANDS = -2944.92596964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.15487522 eV energy without entropy = -394.17706105 energy(sigma->0) = -394.16227050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11400 total energy-change (2. order) :-0.4138351E+03 (-0.3985214E+02) number of electron 674.0000012 magnetization 66.4480839 augmentation part 181.8026371 magnetization 46.6103517 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -7.002871 electrons x Angstroem Tr[quadrupol] -14398.888059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.434664 eV added-field ion interaction -331.045395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14615E+02 rms(broyden)= 0.14614E+02 rms(prec ) = 0.20078E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5125 0.8903 0.1346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1021.17221137 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403627.78625543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.69820079 PAW double counting = 54704.52869497 -53019.39794535 entropy T*S EENTRO = -0.00757505 eigenvalues EBANDS = -2064.59299071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -807.98993789 eV energy without entropy = -807.98236283 energy(sigma->0) = -807.98741287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10001 total energy-change (2. order) : 0.3222940E+03 (-0.1094806E+02) number of electron 674.0000013 magnetization 62.9206072 augmentation part 194.5686308 magnetization 51.3838420 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.127791 electrons x Angstroem Tr[quadrupol] -14408.562163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037210 eV added-field ion interaction 49.948966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90631E+01 rms(broyden)= 0.90628E+01 rms(prec ) = 0.10173E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5834 1.3034 0.3017 0.1450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.56402738 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403488.79206225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.34233444 PAW double counting = 56304.20564891 -54640.61610366 entropy T*S EENTRO = -0.01771169 eigenvalues EBANDS = -2240.77782383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -485.69596917 eV energy without entropy = -485.67825748 energy(sigma->0) = -485.69006527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) : 0.7285032E+02 (-0.6792289E+01) number of electron 674.0000013 magnetization 59.6292280 augmentation part 200.2989456 magnetization 49.8372681 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.580639 electrons x Angstroem Tr[quadrupol] -14382.398803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009863 eV added-field ion interaction -20.518826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58597E+01 rms(broyden)= 0.58595E+01 rms(prec ) = 0.77751E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7228 1.8417 0.6132 0.3204 0.1157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.12358221 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402732.22974213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.54766046 PAW double counting = 59841.35864246 -58216.12330478 entropy T*S EENTRO = -0.01426047 eigenvalues EBANDS = -2822.90395237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.84565309 eV energy without entropy = -412.83139262 energy(sigma->0) = -412.84089960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10319 total energy-change (2. order) : 0.3334248E+02 (-0.3483325E+01) number of electron 674.0000013 magnetization 57.8571099 augmentation part 200.0740768 magnetization 42.9519669 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.982136 electrons x Angstroem Tr[quadrupol] -14405.770526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.114938 eV added-field ion interaction -52.303652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39171E+01 rms(broyden)= 0.39169E+01 rms(prec ) = 0.55363E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6975 1.9287 0.5721 0.5721 0.2963 0.1186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.23368017 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403275.25291201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.48212730 PAW double counting = 61202.55514597 -59578.38395563 entropy T*S EENTRO = -0.01475840 eigenvalues EBANDS = -2218.51821791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.50316898 eV energy without entropy = -379.48841058 energy(sigma->0) = -379.49824952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10263 total energy-change (2. order) : 0.6416897E+01 (-0.1727750E+01) number of electron 674.0000014 magnetization 56.4882599 augmentation part 200.5273429 magnetization 38.3981964 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.517555 electrons x Angstroem Tr[quadrupol] -14414.190085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007836 eV added-field ion interaction -19.833729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33090E+01 rms(broyden)= 0.33084E+01 rms(prec ) = 0.39953E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6608 2.0975 0.5652 0.5652 0.1188 0.3610 0.2572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.81070584 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403442.87725520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77752024 PAW double counting = 61630.79946886 -60007.39453240 entropy T*S EENTRO = 0.01515320 eigenvalues EBANDS = -2075.61305452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.08627245 eV energy without entropy = -373.10142565 energy(sigma->0) = -373.09132352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10114 total energy-change (2. order) :-0.7163765E+00 (-0.7249612E+00) number of electron 674.0000013 magnetization 55.1977821 augmentation part 200.4587148 magnetization 40.4178033 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.227184 electrons x Angstroem Tr[quadrupol] -14409.010811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001510 eV added-field ion interaction 9.383979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27442E+01 rms(broyden)= 0.27441E+01 rms(prec ) = 0.34207E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6590 2.0606 0.5944 0.5944 0.5048 0.4732 0.1187 0.2673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.03474015 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403319.02873334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.45323096 PAW double counting = 61998.33753574 -60380.39597287 entropy T*S EENTRO = 0.00455894 eigenvalues EBANDS = -2221.60373007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.80264896 eV energy without entropy = -373.80720791 energy(sigma->0) = -373.80416861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10307 total energy-change (2. order) : 0.4091619E+01 (-0.2246588E+00) number of electron 674.0000014 magnetization 54.1139291 augmentation part 200.9328852 magnetization 38.0409246 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.707459 electrons x Angstroem Tr[quadrupol] -14401.487410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014642 eV added-field ion interaction 20.778885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19919E+01 rms(broyden)= 0.19919E+01 rms(prec ) = 0.25830E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6430 2.0558 0.6997 0.6997 0.4992 0.4992 0.1187 0.3231 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.41651434 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403151.73358992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.99361596 PAW double counting = 61694.13891221 -60075.40912933 entropy T*S EENTRO = -0.00739638 eigenvalues EBANDS = -2397.50567806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.71102966 eV energy without entropy = -369.70363328 energy(sigma->0) = -369.70856420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10278 total energy-change (2. order) :-0.1261069E+01 (-0.1570759E+00) number of electron 674.0000014 magnetization 52.1277230 augmentation part 201.0003804 magnetization 36.9506085 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.875088 electrons x Angstroem Tr[quadrupol] -14396.364721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022403 eV added-field ion interaction 20.480477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14701E+01 rms(broyden)= 0.14700E+01 rms(prec ) = 0.16975E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6419 2.0310 0.8583 0.8583 0.5362 0.5362 0.1187 0.3413 0.2519 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.11034545 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403050.14317219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.19874241 PAW double counting = 61629.55432511 -60010.91825665 entropy T*S EENTRO = -0.01347707 eigenvalues EBANDS = -2497.15632746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.97209887 eV energy without entropy = -370.95862180 energy(sigma->0) = -370.96760651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10525 total energy-change (2. order) :-0.5584192E+01 (-0.1722450E+00) number of electron 674.0000013 magnetization 50.8849633 augmentation part 201.0604638 magnetization 35.1990763 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.999409 electrons x Angstroem Tr[quadrupol] -14390.894950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029220 eV added-field ion interaction 23.390075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12359E+01 rms(broyden)= 0.12357E+01 rms(prec ) = 0.13243E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6368 1.9666 0.8617 0.8617 0.6543 0.6543 0.3993 0.3993 0.1187 0.2591 0.1936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.01312587 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402952.19073208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.35582717 PAW double counting = 61572.49585490 -59953.53865368 entropy T*S EENTRO = -0.00891892 eigenvalues EBANDS = -2599.07851555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.55629077 eV energy without entropy = -376.54737184 energy(sigma->0) = -376.55331779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10359 total energy-change (2. order) :-0.4106403E+01 (-0.1371861E+00) number of electron 674.0000013 magnetization 48.1847504 augmentation part 200.5316236 magnetization 32.6703237 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.782658 electrons x Angstroem Tr[quadrupol] -14393.581121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017920 eV added-field ion interaction 18.317262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92781E+00 rms(broyden)= 0.92762E+00 rms(prec ) = 0.95091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6879 1.8611 1.2582 1.2582 0.7214 0.7214 0.5188 0.1187 0.3266 0.3266 0.2628 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.95161239 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403024.47880950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.44547748 PAW double counting = 61498.84070232 -59877.88974807 entropy T*S EENTRO = -0.00865765 eigenvalues EBANDS = -2524.91899200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.66269351 eV energy without entropy = -380.65403586 energy(sigma->0) = -380.65980762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11300 total energy-change (2. order) :-0.6164718E+01 (-0.2163691E+00) number of electron 674.0000013 magnetization 46.2104750 augmentation part 200.2150960 magnetization 31.4153198 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.747787 electrons x Angstroem Tr[quadrupol] -14394.607543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016359 eV added-field ion interaction 35.349980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83818E+00 rms(broyden)= 0.83815E+00 rms(prec ) = 0.86541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6958 1.7869 1.4706 1.4706 0.7037 0.7037 0.5437 0.4097 0.4097 0.1187 0.2623 0.2759 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.98589200 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403053.76450601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.62223378 PAW double counting = 61436.93271785 -59814.98614664 entropy T*S EENTRO = -0.00630286 eigenvalues EBANDS = -2516.00702132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.82741167 eV energy without entropy = -386.82110881 energy(sigma->0) = -386.82531072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10529 total energy-change (2. order) :-0.2858347E+01 (-0.7665803E-01) number of electron 674.0000013 magnetization 44.3550822 augmentation part 200.2287924 magnetization 30.0825425 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.843834 electrons x Angstroem Tr[quadrupol] -14392.902897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020831 eV added-field ion interaction 49.961121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75901E+00 rms(broyden)= 0.75899E+00 rms(prec ) = 0.84077E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7037 1.9235 1.9235 0.7566 0.7566 0.8283 0.8283 0.5461 0.1187 0.4190 0.3549 0.2515 0.2515 0.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.59256039 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403011.30821094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.76717385 PAW double counting = 61404.75868881 -59783.32381171 entropy T*S EENTRO = -0.00452592 eigenvalues EBANDS = -2573.56335492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.68575892 eV energy without entropy = -389.68123300 energy(sigma->0) = -389.68425028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10804 total energy-change (2. order) :-0.2531149E+01 (-0.5762325E-01) number of electron 674.0000013 magnetization 42.9411525 augmentation part 200.2342728 magnetization 29.4127103 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.883553 electrons x Angstroem Tr[quadrupol] -14392.446547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022838 eV added-field ion interaction 57.585121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78684E+00 rms(broyden)= 0.78684E+00 rms(prec ) = 0.90989E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7040 2.0384 2.0384 0.8748 0.8748 0.7649 0.7649 0.5331 0.5331 0.1187 0.3175 0.3175 0.2672 0.1922 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.21455358 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402995.39151232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.17269308 PAW double counting = 61337.63838027 -59716.04227516 entropy T*S EENTRO = -0.01044064 eigenvalues EBANDS = -2598.19402800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.21690766 eV energy without entropy = -392.20646702 energy(sigma->0) = -392.21342745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10678 total energy-change (2. order) :-0.1662012E+01 (-0.3075561E-01) number of electron 674.0000013 magnetization 39.8107681 augmentation part 200.1965145 magnetization 26.6936462 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.863655 electrons x Angstroem Tr[quadrupol] -14392.872338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021821 eV added-field ion interaction 56.288240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69683E+00 rms(broyden)= 0.69682E+00 rms(prec ) = 0.80239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7544 2.2749 2.2749 1.1694 1.1694 0.7054 0.7054 0.6181 0.6181 0.3707 0.3707 0.1187 0.2621 0.2540 0.1906 0.2142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.91869007 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403004.68157795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.04364691 PAW double counting = 61289.60821199 -59667.59530804 entropy T*S EENTRO = -0.01627278 eigenvalues EBANDS = -2588.55203150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.87891976 eV energy without entropy = -393.86264698 energy(sigma->0) = -393.87349550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11968 total energy-change (2. order) :-0.3181699E+01 (-0.9672586E-01) number of electron 674.0000013 magnetization 35.5703431 augmentation part 200.1335011 magnetization 23.6492925 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.822949 electrons x Angstroem Tr[quadrupol] -14393.747518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019813 eV added-field ion interaction 51.179898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62570E+00 rms(broyden)= 0.62569E+00 rms(prec ) = 0.70476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7886 2.6981 2.4420 1.3057 1.3057 0.7087 0.7087 0.6917 0.6041 0.4069 0.4069 0.1187 0.3126 0.2624 0.2499 0.1917 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.81235666 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403023.21307325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.92082802 PAW double counting = 61223.59479166 -59601.11573791 entropy T*S EENTRO = -0.02220298 eigenvalues EBANDS = -2566.43330228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.06061857 eV energy without entropy = -397.03841559 energy(sigma->0) = -397.05321758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12458 total energy-change (2. order) :-0.3938887E+01 (-0.1213758E+00) number of electron 674.0000013 magnetization 32.1841312 augmentation part 200.0916053 magnetization 21.7840663 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.748842 electrons x Angstroem Tr[quadrupol] -14394.354163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016405 eV added-field ion interaction 37.634134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53388E+00 rms(broyden)= 0.53387E+00 rms(prec ) = 0.60344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8211 3.3655 2.3325 1.4376 1.4376 0.7187 0.7187 0.6497 0.6497 0.5587 0.1187 0.3756 0.3487 0.3487 0.2604 0.2414 0.1913 0.2048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.27000028 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403036.27973884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.97578498 PAW double counting = 61157.03570526 -59534.34140435 entropy T*S EENTRO = -0.01859328 eigenvalues EBANDS = -2541.03698101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.99950542 eV energy without entropy = -400.98091214 energy(sigma->0) = -400.99330766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11886 total energy-change (2. order) :-0.3072513E+01 (-0.6660588E-01) number of electron 674.0000013 magnetization 29.3192465 augmentation part 200.0243697 magnetization 20.0974948 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.641363 electrons x Angstroem Tr[quadrupol] -14395.551890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012034 eV added-field ion interaction 30.319045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47387E+00 rms(broyden)= 0.47387E+00 rms(prec ) = 0.52142E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8575 4.1480 2.2597 1.5375 1.5375 0.7267 0.7267 0.6775 0.6775 0.5466 0.5466 0.3753 0.3753 0.1187 0.2813 0.2616 0.2446 0.1915 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.95928235 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403050.67181928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.51217260 PAW double counting = 61102.45324261 -59479.51984870 entropy T*S EENTRO = -0.01643287 eigenvalues EBANDS = -2520.18433653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.07201828 eV energy without entropy = -404.05558542 energy(sigma->0) = -404.06654066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11901 total energy-change (2. order) :-0.2191494E+01 (-0.4832727E-01) number of electron 674.0000013 magnetization 25.0948769 augmentation part 199.9713752 magnetization 16.9765079 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.596065 electrons x Angstroem Tr[quadrupol] -14397.710685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010394 eV added-field ion interaction 51.297174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47944E+00 rms(broyden)= 0.47943E+00 rms(prec ) = 0.51186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8883 4.9726 2.2149 1.6039 1.6039 0.7265 0.7265 0.7681 0.7681 0.6021 0.6021 0.3850 0.3850 0.1187 0.2978 0.2625 0.2458 0.1911 0.2013 0.2013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.93905089 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403061.27570785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.76368321 PAW double counting = 61063.23514125 -59440.19230891 entropy T*S EENTRO = -0.02039185 eigenvalues EBANDS = -2531.10870104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.26351278 eV energy without entropy = -406.24312093 energy(sigma->0) = -406.25671550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12599 total energy-change (2. order) :-0.2372807E+01 (-0.7862257E-01) number of electron 674.0000013 magnetization 22.1040648 augmentation part 199.9228700 magnetization 15.8164916 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.501402 electrons x Angstroem Tr[quadrupol] -14399.228498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007355 eV added-field ion interaction 50.630462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48379E+00 rms(broyden)= 0.48378E+00 rms(prec ) = 0.51506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8831 5.2726 2.2559 1.6450 1.6450 0.8164 0.8164 0.7075 0.7075 0.6141 0.6141 0.3953 0.3953 0.1187 0.2949 0.2949 0.2562 0.2415 0.1912 0.2051 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.27537860 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403069.83008092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82060894 PAW double counting = 61014.51942365 -59391.47477550 entropy T*S EENTRO = -0.02964378 eigenvalues EBANDS = -2522.31295242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.63631989 eV energy without entropy = -408.60667611 energy(sigma->0) = -408.62643863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11544 total energy-change (2. order) :-0.1163319E+01 (-0.3029176E-01) number of electron 674.0000013 magnetization 22.3926819 augmentation part 199.8834872 magnetization 17.5909332 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.411185 electrons x Angstroem Tr[quadrupol] -14400.039395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004946 eV added-field ion interaction 42.747359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51242E+00 rms(broyden)= 0.51241E+00 rms(prec ) = 0.55394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8507 5.1641 2.2104 1.6119 1.6119 0.8220 0.8220 0.7199 0.7199 0.6179 0.6179 0.3478 0.3918 0.3918 0.1187 0.3101 0.3101 0.2589 0.2439 0.2039 0.1913 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.39468390 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403077.00310767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86740596 PAW double counting = 60973.71446433 -59350.52761723 entropy T*S EENTRO = -0.02377771 eigenvalues EBANDS = -2507.61741180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.79963871 eV energy without entropy = -409.77586099 energy(sigma->0) = -409.79171280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10405 total energy-change (2. order) : 0.9444194E-01 (-0.1273741E-02) number of electron 674.0000013 magnetization 23.4031343 augmentation part 199.8892570 magnetization 18.4575126 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.428281 electrons x Angstroem Tr[quadrupol] -14399.988855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005366 eV added-field ion interaction 45.802509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50872E+00 rms(broyden)= 0.50872E+00 rms(prec ) = 0.54914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8568 5.1629 2.2121 1.5995 1.5995 0.9288 0.8729 0.8729 0.7181 0.7181 0.6362 0.6362 0.4225 0.1187 0.3585 0.3585 0.3151 0.2544 0.2452 0.2452 0.2024 0.1916 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.44941403 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403075.73445362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94319525 PAW double counting = 60978.20305205 -59355.05698891 entropy T*S EENTRO = -0.02479480 eigenvalues EBANDS = -2511.88034229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.70519677 eV energy without entropy = -409.68040196 energy(sigma->0) = -409.69693183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10612 total energy-change (2. order) : 0.2264578E+00 (-0.2456027E-02) number of electron 674.0000013 magnetization 24.7526739 augmentation part 199.9131283 magnetization 19.2835490 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.453859 electrons x Angstroem Tr[quadrupol] -14399.584355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006026 eV added-field ion interaction 49.892130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54452E+00 rms(broyden)= 0.54452E+00 rms(prec ) = 0.60256E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8959 5.2119 2.0047 2.2787 1.5845 1.5845 0.9538 0.9538 0.7159 0.7159 0.6343 0.6343 0.4176 0.4176 0.3697 0.3697 0.1187 0.2947 0.2725 0.2559 0.2428 0.2034 0.1914 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.53837454 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403069.23519376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11861759 PAW double counting = 60984.59017734 -59361.54970521 entropy T*S EENTRO = -0.02583383 eigenvalues EBANDS = -2522.31089712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.47873893 eV energy without entropy = -409.45290511 energy(sigma->0) = -409.47012766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11065 total energy-change (2. order) : 0.3120279E+00 (-0.2830748E-02) number of electron 674.0000013 magnetization 28.0179871 augmentation part 199.9145209 magnetization 21.7746203 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.465593 electrons x Angstroem Tr[quadrupol] -14399.279196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006342 eV added-field ion interaction 51.182027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54279E+00 rms(broyden)= 0.54279E+00 rms(prec ) = 0.59979E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9669 5.2954 3.9540 2.3375 1.5535 1.5535 1.0494 1.0494 0.7171 0.7171 0.6224 0.6224 0.4920 0.4920 0.3862 0.3862 0.1187 0.2999 0.2708 0.2567 0.2427 0.1915 0.2026 0.2154 0.1803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.82795629 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403068.11869203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.47074032 PAW double counting = 60974.95130893 -59351.75718961 entropy T*S EENTRO = -0.02849026 eigenvalues EBANDS = -2524.90806616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.16671099 eV energy without entropy = -409.13822073 energy(sigma->0) = -409.15721424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12796 total energy-change (2. order) : 0.4983851E+00 (-0.9601615E-02) number of electron 674.0000013 magnetization 32.3221313 augmentation part 199.9086893 magnetization 24.2516319 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.513948 electrons x Angstroem Tr[quadrupol] -14398.544552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007727 eV added-field ion interaction 56.497637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52527E+00 rms(broyden)= 0.52527E+00 rms(prec ) = 0.57712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0301 5.9939 5.3482 2.2474 1.5257 1.5257 1.0681 1.0681 0.7165 0.7165 0.6184 0.6184 0.6019 0.6019 0.4090 0.3743 0.3743 0.1187 0.3065 0.2627 0.2627 0.2436 0.2031 0.1915 0.1805 0.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.14218085 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403063.84766800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.15523297 PAW double counting = 60970.55915846 -59347.15139561 entropy T*S EENTRO = -0.01984275 eigenvalues EBANDS = -2534.90171336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.66832592 eV energy without entropy = -408.64848317 energy(sigma->0) = -408.66171167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13702 total energy-change (2. order) : 0.6161447E+00 (-0.1413146E-01) number of electron 674.0000013 magnetization 28.0288161 augmentation part 199.9244970 magnetization 18.3035017 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.608380 electrons x Angstroem Tr[quadrupol] -14397.527984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010828 eV added-field ion interaction 68.693566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62143E+00 rms(broyden)= 0.62142E+00 rms(prec ) = 0.67602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9501 5.9783 3.3036 2.2543 1.5509 1.5509 0.9419 1.0931 1.0931 0.7174 0.7174 0.6425 0.6425 0.5760 0.5760 0.3824 0.3824 0.1187 0.3597 0.3042 0.2616 0.2616 0.2438 0.2032 0.1915 0.1798 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.33500898 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403051.54416142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.11631072 PAW double counting = 61015.73495296 -59392.60501528 entropy T*S EENTRO = -0.00823488 eigenvalues EBANDS = -2559.47676382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.05218121 eV energy without entropy = -408.04394633 energy(sigma->0) = -408.04943625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11811 total energy-change (2. order) :-0.8006661E+00 (-0.7767433E-02) number of electron 674.0000013 magnetization 17.5985667 augmentation part 199.9113545 magnetization 9.3724302 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.538353 electrons x Angstroem Tr[quadrupol] -14398.379231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008479 eV added-field ion interaction 60.786638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58472E+00 rms(broyden)= 0.58471E+00 rms(prec ) = 0.65028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0755 8.3923 2.7581 2.7581 2.1750 1.6090 1.6090 1.1048 1.1048 0.7182 0.7182 0.6980 0.6980 0.6078 0.6078 0.4959 0.3741 0.3741 0.1187 0.3059 0.3031 0.2619 0.2527 0.2439 0.2032 0.1915 0.1792 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.43042983 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403058.94622865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.10285957 PAW double counting = 60970.24734005 -59346.94408925 entropy T*S EENTRO = -0.01722890 eigenvalues EBANDS = -2544.12165149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.85284731 eV energy without entropy = -408.83561842 energy(sigma->0) = -408.84710435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15537 total energy-change (2. order) :-0.1561984E+01 (-0.5394916E-01) number of electron 674.0000013 magnetization 6.8838781 augmentation part 199.8432600 magnetization 3.4944272 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.207353 electrons x Angstroem Tr[quadrupol] -14400.154017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001258 eV added-field ion interaction 12.895454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73179E+00 rms(broyden)= 0.73176E+00 rms(prec ) = 0.82940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1825 11.1317 3.2232 3.2232 2.1966 1.5950 1.5950 1.0926 1.0926 0.7197 0.7197 0.7777 0.7777 0.6181 0.6181 0.4880 0.3732 0.3732 0.1187 0.3192 0.3038 0.2618 0.2441 0.2495 0.2495 0.2032 0.1915 0.1796 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.54646756 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403086.03249608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44261128 PAW double counting = 60903.29265609 -59279.95550098 entropy T*S EENTRO = -0.00647509 eigenvalues EBANDS = -2469.09781514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.41483083 eV energy without entropy = -410.40835574 energy(sigma->0) = -410.41267247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15500 total energy-change (2. order) :-0.6864362E+00 (-0.4311899E-01) number of electron 674.0000013 magnetization 3.8761526 augmentation part 199.7884493 magnetization 2.7487269 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.048377 electrons x Angstroem Tr[quadrupol] -14403.852668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction 3.874634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40571E+00 rms(broyden)= 0.40568E+00 rms(prec ) = 0.42794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2010 12.8209 3.1277 3.1277 2.1245 1.6227 1.6227 0.9889 0.9889 0.8515 0.8515 0.7204 0.7204 0.5865 0.5865 0.1187 0.4118 0.3862 0.3862 0.3191 0.3191 0.3374 0.3047 0.2606 0.2511 0.2435 0.2032 0.1915 0.1793 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.52683639 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403125.03795122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.66236466 PAW double counting = 60832.73183927 -59209.14261365 entropy T*S EENTRO = 0.00970715 eigenvalues EBANDS = -2421.24717119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.10126706 eV energy without entropy = -411.11097421 energy(sigma->0) = -411.10450278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12968 total energy-change (2. order) :-0.7355910E+00 (-0.8572126E-02) number of electron 674.0000013 magnetization 5.2129844 augmentation part 199.8305838 magnetization 4.6807374 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.080984 electrons x Angstroem Tr[quadrupol] -14404.680298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000192 eV added-field ion interaction -4.069955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35724E+00 rms(broyden)= 0.35724E+00 rms(prec ) = 0.38781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1810 13.0798 2.9732 2.9732 2.0206 1.6858 1.6858 0.9173 0.9173 0.8464 0.8464 0.7220 0.7220 0.6638 0.6638 0.5376 0.5376 0.4141 0.3746 0.3746 0.1187 0.3154 0.3032 0.2622 0.2505 0.2445 0.2316 0.2032 0.1915 0.1794 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.58212392 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403128.61816344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.89084741 PAW double counting = 60839.09795512 -59215.82641969 entropy T*S EENTRO = 0.00214380 eigenvalues EBANDS = -2409.36106667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.83685803 eV energy without entropy = -411.83900183 energy(sigma->0) = -411.83757263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11505 total energy-change (2. order) :-0.2238459E+00 (-0.3992653E-02) number of electron 674.0000013 magnetization 5.9413492 augmentation part 199.8770905 magnetization 5.2188764 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.080873 electrons x Angstroem Tr[quadrupol] -14404.301830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000191 eV added-field ion interaction -2.857916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30858E+00 rms(broyden)= 0.30858E+00 rms(prec ) = 0.34538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2459 14.7619 3.0513 3.0513 1.8791 1.8112 1.8112 1.1247 1.1247 1.0297 1.0297 0.7183 0.7183 0.7116 0.7116 0.5685 0.5685 0.5008 0.3727 0.3727 0.1187 0.3224 0.3036 0.2819 0.2581 0.2572 0.2436 0.2032 0.1915 0.1794 0.1746 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.79416400 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403119.25670829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62053117 PAW double counting = 60886.38530360 -59263.57952362 entropy T*S EENTRO = 0.00475300 eigenvalues EBANDS = -2419.42494529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.06070391 eV energy without entropy = -412.06545691 energy(sigma->0) = -412.06228824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12737 total energy-change (2. order) :-0.3878805E+00 (-0.8589483E-02) number of electron 674.0000013 magnetization 1.9698355 augmentation part 199.9104650 magnetization 1.1635097 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.049739 electrons x Angstroem Tr[quadrupol] -14404.441426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction -1.312496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24782E+00 rms(broyden)= 0.24781E+00 rms(prec ) = 0.26073E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 17.8476 2.9274 2.9274 1.9452 1.9452 1.8077 1.1316 1.1316 1.1176 1.1176 0.7195 0.7195 0.7268 0.7268 0.5887 0.5887 0.4412 0.4412 0.3730 0.3730 0.1187 0.3016 0.3016 0.2797 0.2573 0.2553 0.2433 0.2032 0.1915 0.1794 0.1749 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.33970227 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403114.29847558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17884428 PAW double counting = 60938.61600870 -59316.23858380 entropy T*S EENTRO = 0.00654526 eigenvalues EBANDS = -2425.44834711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.44858445 eV energy without entropy = -412.45512971 energy(sigma->0) = -412.45076620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12022 total energy-change (2. order) :-0.4191763E+00 (-0.6066969E-02) number of electron 674.0000013 magnetization 0.1572713 augmentation part 199.9351079 magnetization 0.1260963 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.065748 electrons x Angstroem Tr[quadrupol] -14405.514838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000126 eV added-field ion interaction -3.696611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17067E+00 rms(broyden)= 0.17067E+00 rms(prec ) = 0.19390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4018 20.8192 2.7685 2.7685 2.1584 2.1584 1.6347 1.3554 1.3554 1.0670 1.0670 0.7199 0.7199 0.7746 0.7746 0.6657 0.6657 0.5440 0.4854 0.3716 0.3716 0.1187 0.3479 0.3030 0.3030 0.2672 0.2561 0.2561 0.2435 0.2032 0.1915 0.1794 0.1749 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.95553338 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403112.52815309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59257866 PAW double counting = 60937.12886655 -59315.00705397 entropy T*S EENTRO = 0.00155543 eigenvalues EBANDS = -2424.40680926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.86776077 eV energy without entropy = -412.86931621 energy(sigma->0) = -412.86827925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11075 total energy-change (2. order) :-0.3337327E+00 (-0.2707393E-02) number of electron 674.0000013 magnetization -0.3684869 augmentation part 199.9741632 magnetization -0.0578469 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.081102 electrons x Angstroem Tr[quadrupol] -14405.374956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000192 eV added-field ion interaction -5.527791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15816E+00 rms(broyden)= 0.15815E+00 rms(prec ) = 0.16510E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4271 22.3167 2.7313 2.7313 2.2718 2.2718 1.5792 1.4648 1.4648 1.0656 1.0656 0.7198 0.7198 0.8198 0.8198 0.6674 0.6674 0.5940 0.4463 0.1187 0.3676 0.3676 0.3842 0.3369 0.3090 0.2906 0.2649 0.2525 0.2525 0.2430 0.2032 0.1915 0.1794 0.1750 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.12428738 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403099.23577325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09089785 PAW double counting = 60948.74179280 -59326.94962345 entropy T*S EENTRO = 0.00386864 eigenvalues EBANDS = -2435.37266497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.20149347 eV energy without entropy = -413.20536211 energy(sigma->0) = -413.20278302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10977 total energy-change (2. order) :-0.3007865E+00 (-0.1949411E-02) number of electron 674.0000013 magnetization 0.0473495 augmentation part 200.0018677 magnetization 0.4611995 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.097458 electrons x Angstroem Tr[quadrupol] -14405.232544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000278 eV added-field ion interaction -6.933341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15157E+00 rms(broyden)= 0.15157E+00 rms(prec ) = 0.15957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 22.3897 2.7649 2.7649 2.2852 2.2852 1.5722 1.4736 1.4736 1.0726 1.0726 0.8392 0.8392 0.7194 0.7194 0.6632 0.6632 0.5992 0.4326 0.4326 0.3947 0.3768 0.3768 0.1187 0.3006 0.3006 0.2744 0.2560 0.2560 0.2433 0.1915 0.2032 0.2050 0.1794 0.1750 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.71865164 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403088.44931681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70165637 PAW double counting = 60962.11567087 -59340.45293684 entropy T*S EENTRO = 0.00442876 eigenvalues EBANDS = -2444.53615549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.50227997 eV energy without entropy = -413.50670873 energy(sigma->0) = -413.50375622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10460 total energy-change (2. order) :-0.6994171E-01 (-0.7615059E-03) number of electron 674.0000013 magnetization 0.8140548 augmentation part 200.0084146 magnetization 1.1390568 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.079560 electrons x Angstroem Tr[quadrupol] -14404.937138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000185 eV added-field ion interaction -5.897392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11862E+00 rms(broyden)= 0.11861E+00 rms(prec ) = 0.12741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 22.2790 2.8153 2.8153 2.3453 2.3453 1.5233 1.4069 1.4069 1.0871 1.0871 0.9238 0.9238 0.7192 0.7192 0.6935 0.6935 0.6004 0.6004 0.4607 0.4607 0.3703 0.3703 0.1187 0.3066 0.3066 0.3003 0.2624 0.2433 0.2542 0.2526 0.2032 0.1915 0.1794 0.1750 0.1684 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.75469420 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403081.24991606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61073825 PAW double counting = 60967.30419956 -59345.65078500 entropy T*S EENTRO = 0.00334635 eigenvalues EBANDS = -2452.74022051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.57222168 eV energy without entropy = -413.57556803 energy(sigma->0) = -413.57333713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.1102290E+00 (-0.1047736E-02) number of electron 674.0000013 magnetization 0.9280229 augmentation part 200.0195888 magnetization 1.0633967 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.035558 electrons x Angstroem Tr[quadrupol] -14404.180147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -2.635761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88826E-01 rms(broyden)= 0.88825E-01 rms(prec ) = 0.97747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 22.3683 2.8254 2.8254 2.3922 2.3922 1.5960 1.3086 1.3086 1.0804 1.0804 1.0598 1.0598 0.7199 0.7199 0.7264 0.7264 0.6060 0.6060 0.4936 0.4936 0.3686 0.3686 0.1187 0.3427 0.3249 0.3122 0.2863 0.2624 0.2430 0.2509 0.2509 0.2032 0.1915 0.1794 0.1750 0.1690 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.01647312 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403063.78949199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44572165 PAW double counting = 60972.58841674 -59350.97577391 entropy T*S EENTRO = 0.00154226 eigenvalues EBANDS = -2473.36506004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.68245065 eV energy without entropy = -413.68399290 energy(sigma->0) = -413.68296473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11062 total energy-change (2. order) :-0.8511132E-01 (-0.8349450E-03) number of electron 674.0000013 magnetization 1.1002444 augmentation part 200.0383567 magnetization 1.1680893 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.003270 electrons x Angstroem Tr[quadrupol] -14403.333067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.164358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65944E-01 rms(broyden)= 0.65943E-01 rms(prec ) = 0.70087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 22.2379 2.8465 2.8465 2.3927 2.3927 1.9172 1.3533 1.3533 1.2553 1.2553 1.0307 1.0307 0.7204 0.7204 0.7516 0.7516 0.6458 0.6458 0.5405 0.4571 0.4571 0.3703 0.3703 0.1187 0.3353 0.3009 0.3009 0.2815 0.2602 0.2548 0.2430 0.2473 0.2032 0.1915 0.1794 0.1750 0.1689 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48791222 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403042.59365754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26652800 PAW double counting = 60970.56450677 -59348.99826316 entropy T*S EENTRO = 0.00093410 eigenvalues EBANDS = -2496.89124387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.76756197 eV energy without entropy = -413.76849607 energy(sigma->0) = -413.76787333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11764 total energy-change (2. order) :-0.1295967E+00 (-0.1147368E-02) number of electron 674.0000013 magnetization 1.6644439 augmentation part 200.0663987 magnetization 1.6495941 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.076425 electrons x Angstroem Tr[quadrupol] -14402.218834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction 4.524942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58853E-01 rms(broyden)= 0.58850E-01 rms(prec ) = 0.68023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 21.9290 2.8444 2.8444 2.6228 2.4837 2.4837 1.4132 1.4132 1.2568 1.2568 1.0553 1.0553 0.7202 0.7202 0.8015 0.8015 0.6533 0.6533 0.5814 0.5814 0.4758 0.1187 0.3702 0.3702 0.3926 0.3095 0.3095 0.3039 0.2712 0.2602 0.2531 0.2429 0.2464 0.2032 0.1915 0.1794 0.1750 0.1689 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.17704229 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -403013.49233856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01874548 PAW double counting = 60968.04859368 -59346.52683391 entropy T*S EENTRO = 0.00052763 eigenvalues EBANDS = -2530.51861677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.89715864 eV energy without entropy = -413.89768627 energy(sigma->0) = -413.89733452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12358 total energy-change (2. order) :-0.8984963E-01 (-0.1672694E-02) number of electron 674.0000013 magnetization 1.4271324 augmentation part 200.0918432 magnetization 1.2364851 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.177105 electrons x Angstroem Tr[quadrupol] -14400.516453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000918 eV added-field ion interaction 9.957504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60695E-01 rms(broyden)= 0.60690E-01 rms(prec ) = 0.67812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 22.1123 3.8466 2.8367 2.8367 2.3830 2.3830 1.4017 1.4017 1.2596 1.2596 1.0478 1.0478 0.8949 0.8949 0.7199 0.7199 0.6778 0.6778 0.6380 0.6380 0.4501 0.4501 0.3698 0.3698 0.1187 0.3478 0.3075 0.3075 0.2943 0.2648 0.2579 0.2544 0.2428 0.2461 0.2032 0.1915 0.1794 0.1750 0.1689 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.60885705 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402976.06603641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81213175 PAW double counting = 60972.95952738 -59351.50544557 entropy T*S EENTRO = 0.00072563 eigenvalues EBANDS = -2573.19248963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98700827 eV energy without entropy = -413.98773391 energy(sigma->0) = -413.98725015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11611 total energy-change (2. order) :-0.1081792E+00 (-0.9337593E-03) number of electron 674.0000013 magnetization 0.7357977 augmentation part 200.1075946 magnetization 0.5444499 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.246959 electrons x Angstroem Tr[quadrupol] -14399.158467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001784 eV added-field ion interaction 13.148079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49352E-01 rms(broyden)= 0.49348E-01 rms(prec ) = 0.52853E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 22.3818 4.9648 2.8462 2.8462 2.2970 2.2970 1.3971 1.3971 1.3682 1.3682 1.0423 1.0423 0.7200 0.7200 0.8963 0.8451 0.8451 0.7465 0.6560 0.6560 0.5128 0.5128 0.4011 0.3703 0.3703 0.1187 0.3108 0.3108 0.3032 0.2883 0.2626 0.2544 0.2544 0.2431 0.2451 0.2032 0.1915 0.1794 0.1750 0.1689 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.79856518 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402946.53603200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.61774856 PAW double counting = 60976.15691944 -59354.74555738 entropy T*S EENTRO = 0.00026753 eigenvalues EBANDS = -2605.78282034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09518749 eV energy without entropy = -414.09545502 energy(sigma->0) = -414.09527667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11509 total energy-change (2. order) :-0.9328131E-01 (-0.7488778E-03) number of electron 674.0000013 magnetization 0.3653656 augmentation part 200.1221203 magnetization 0.2794512 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.300734 electrons x Angstroem Tr[quadrupol] -14397.751252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002646 eV added-field ion interaction 9.730166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36624E-01 rms(broyden)= 0.36621E-01 rms(prec ) = 0.39010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4198 22.3264 6.4019 2.8440 2.8440 2.2723 2.2723 1.9951 1.3880 1.3880 1.1488 1.1488 1.0436 1.0436 0.8578 0.8578 0.7200 0.7200 0.7131 0.6657 0.6657 0.6144 0.4638 0.4638 0.3701 0.3701 0.1187 0.3699 0.3113 0.3113 0.3048 0.2789 0.2611 0.2538 0.2493 0.2429 0.2446 0.2032 0.1915 0.1794 0.1750 0.1689 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.37979058 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402922.07790708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.45661290 PAW double counting = 60981.29216915 -59359.94175443 entropy T*S EENTRO = -0.00034556 eigenvalues EBANDS = -2626.69275589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.18846881 eV energy without entropy = -414.18812324 energy(sigma->0) = -414.18835362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11284 total energy-change (2. order) :-0.5316084E-01 (-0.5067220E-03) number of electron 674.0000013 magnetization 0.4334927 augmentation part 200.1292129 magnetization 0.4005513 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.330013 electrons x Angstroem Tr[quadrupol] -14396.851974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003186 eV added-field ion interaction 8.708239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36771E-01 rms(broyden)= 0.36770E-01 rms(prec ) = 0.40704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4423 22.0783 8.0352 2.8373 2.8373 2.3464 2.3464 2.1459 1.3959 1.3959 1.2283 1.2283 1.0389 1.0389 0.8785 0.8785 0.7199 0.7199 0.6904 0.6904 0.6669 0.6669 0.5062 0.5062 0.4129 0.3702 0.3702 0.1187 0.3499 0.3058 0.3058 0.2982 0.2764 0.2619 0.2514 0.2514 0.2432 0.2432 0.2032 0.1915 0.1794 0.1750 0.1689 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.35732379 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402906.07158398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.37297032 PAW double counting = 60986.99802873 -59365.68207992 entropy T*S EENTRO = -0.00062354 eigenvalues EBANDS = -2641.61138659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.24162965 eV energy without entropy = -414.24100611 energy(sigma->0) = -414.24142180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11134 total energy-change (2. order) :-0.6994422E-01 (-0.3197166E-03) number of electron 674.0000013 magnetization 0.3848577 augmentation part 200.1270946 magnetization 0.3206364 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.350176 electrons x Angstroem Tr[quadrupol] -14396.224160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003587 eV added-field ion interaction 8.195492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30878E-01 rms(broyden)= 0.30878E-01 rms(prec ) = 0.33443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 22.1582 9.3340 2.8402 2.8402 2.4391 2.4391 2.1980 1.4201 1.4201 1.3368 1.3368 1.0416 1.0416 0.9196 0.9196 0.7199 0.7199 0.7584 0.7584 0.6600 0.6600 0.5846 0.4757 0.4757 0.3705 0.3705 0.3843 0.1187 0.3158 0.3158 0.3080 0.2952 0.2741 0.2607 0.2532 0.2487 0.2432 0.2432 0.2032 0.1915 0.1794 0.1750 0.1689 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.84417603 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402896.58365069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.30018027 PAW double counting = 60991.77282886 -59370.44753965 entropy T*S EENTRO = -0.00051770 eigenvalues EBANDS = -2650.59277251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.31157387 eV energy without entropy = -414.31105617 energy(sigma->0) = -414.31140130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.8179313E-01 (-0.2048219E-03) number of electron 674.0000013 magnetization -0.0993565 augmentation part 200.1198552 magnetization -0.1636921 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.348700 electrons x Angstroem Tr[quadrupol] -14396.606249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003557 eV added-field ion interaction 23.766696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25736E-01 rms(broyden)= 0.25736E-01 rms(prec ) = 0.27866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4569 23.2744 6.9247 2.5747 2.5747 2.5634 1.8157 1.5434 1.5434 1.3232 1.3232 0.9805 0.9805 0.9092 0.9092 0.6960 0.6960 0.6429 0.6429 0.5001 0.5001 0.5028 0.4375 0.3712 0.3520 0.2269 0.2269 0.1669 0.1669 0.1750 0.1793 0.1895 0.2034 0.3077 0.3002 0.2425 0.2425 0.2472 0.2544 0.2727 0.2925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.41541009 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402892.59389833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.22876697 PAW double counting = 60994.02515512 -59372.66914380 entropy T*S EENTRO = -0.00044611 eigenvalues EBANDS = -2670.19493247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.39336700 eV energy without entropy = -414.39292089 energy(sigma->0) = -414.39321830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11544 total energy-change (2. order) : 0.1470401E-01 (-0.2403892E-03) number of electron 674.0000013 magnetization 0.1820227 augmentation part 200.1004957 magnetization 0.2293083 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.303797 electrons x Angstroem Tr[quadrupol] -14396.775514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002700 eV added-field ion interaction 14.361337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16939E-01 rms(broyden)= 0.16933E-01 rms(prec ) = 0.18730E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 22.7653 8.5053 2.5668 2.5668 2.5916 1.7943 1.7943 1.6054 1.3578 1.3578 0.9925 0.9925 0.9325 0.9325 0.7018 0.7018 0.6678 0.6678 0.4997 0.4997 0.5031 0.5031 0.3775 0.3515 0.3434 0.2296 0.2296 0.1672 0.1669 0.1750 0.1792 0.1897 0.2034 0.3022 0.3022 0.2857 0.2543 0.2472 0.2425 0.2425 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.01090804 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402906.90573009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.30586790 PAW double counting = 60989.03491675 -59367.58884340 entropy T*S EENTRO = -0.00011970 eigenvalues EBANDS = -2646.63138401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.37866298 eV energy without entropy = -414.37854329 energy(sigma->0) = -414.37862308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.3694431E-01 (-0.9823452E-04) number of electron 674.0000013 magnetization 0.2070888 augmentation part 200.0950732 magnetization 0.1870898 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.296866 electrons x Angstroem Tr[quadrupol] -14397.073204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002578 eV added-field ion interaction 23.776734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12500E-01 rms(broyden)= 0.12498E-01 rms(prec ) = 0.15149E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 22.7061 9.1856 2.5646 2.5646 2.5299 1.8220 1.8220 1.7272 1.3735 1.3735 0.9955 0.9955 0.9332 0.9332 0.7028 0.7028 0.6961 0.6376 0.5652 0.5113 0.5113 0.4809 0.4422 0.3686 0.3498 0.2272 0.2272 0.3323 0.1668 0.1675 0.1749 0.1790 0.1892 0.2034 0.3030 0.2999 0.2847 0.2695 0.2543 0.2469 0.2425 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.42642679 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402905.69241831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.27793431 PAW double counting = 60989.75205959 -59368.28510519 entropy T*S EENTRO = -0.00018319 eigenvalues EBANDS = -2657.29004283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.41560730 eV energy without entropy = -414.41542410 energy(sigma->0) = -414.41554623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10393 total energy-change (2. order) :-0.2827169E-01 (-0.3221719E-04) number of electron 674.0000013 magnetization 0.1056660 augmentation part 200.0929731 magnetization 0.0761212 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.287761 electrons x Angstroem Tr[quadrupol] -14397.256196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002422 eV added-field ion interaction 27.340353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14224E-01 rms(broyden)= 0.14223E-01 rms(prec ) = 0.18859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 22.8111 9.7001 2.5825 2.5825 2.5286 1.9367 1.9367 1.8093 1.3934 1.3934 1.0032 1.0032 0.9473 0.9473 0.8322 0.7104 0.7104 0.6541 0.6541 0.5125 0.5125 0.4760 0.4760 0.3922 0.3849 0.3633 0.2269 0.2269 0.1668 0.1675 0.1749 0.1790 0.1894 0.2033 0.3134 0.3030 0.2876 0.2826 0.2653 0.2543 0.2474 0.2425 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.99020150 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402905.92397803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.25458259 PAW double counting = 60988.96990684 -59367.49366375 entropy T*S EENTRO = -0.00013957 eigenvalues EBANDS = -2660.63651010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44387899 eV energy without entropy = -414.44373942 energy(sigma->0) = -414.44383247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10542 total energy-change (2. order) :-0.3368178E-01 (-0.2220925E-04) number of electron 674.0000013 magnetization 0.0687995 augmentation part 200.0930729 magnetization 0.0554452 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.278856 electrons x Angstroem Tr[quadrupol] -14397.357299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002275 eV added-field ion interaction 28.158277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11092E-01 rms(broyden)= 0.11092E-01 rms(prec ) = 0.14994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4909 22.7695 10.6101 2.5988 2.5988 2.7490 2.2093 2.2093 1.8205 1.4062 1.4062 1.0010 1.0010 1.0016 1.0016 0.8783 0.7257 0.7257 0.6894 0.6894 0.4934 0.4934 0.5148 0.5148 0.4659 0.3776 0.3608 0.3433 0.2267 0.2267 0.1668 0.1675 0.1749 0.1790 0.1894 0.2033 0.3032 0.3007 0.2877 0.2720 0.2425 0.2425 0.2471 0.2593 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.80827275 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402906.87102032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.22471786 PAW double counting = 60986.79440372 -59365.31245822 entropy T*S EENTRO = -0.00006095 eigenvalues EBANDS = -2660.51713713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47756077 eV energy without entropy = -414.47749981 energy(sigma->0) = -414.47754045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10716 total energy-change (2. order) :-0.2534528E-01 (-0.2277176E-04) number of electron 674.0000013 magnetization 0.1107298 augmentation part 200.0924745 magnetization 0.0986904 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.268359 electrons x Angstroem Tr[quadrupol] -14397.422016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002107 eV added-field ion interaction 27.899028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78486E-02 rms(broyden)= 0.78481E-02 rms(prec ) = 0.10492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3788 18.3021 9.0612 2.6498 2.6498 2.5597 2.1723 2.1723 1.1778 1.0327 1.0327 0.9729 0.9729 0.8816 0.5994 0.5994 0.6889 0.6889 0.6247 0.4753 0.4199 0.4199 0.4332 0.4332 0.3740 0.1420 0.3333 0.1666 0.1720 0.1798 0.1753 0.2029 0.2998 0.2963 0.2904 0.2315 0.2740 0.2544 0.2504 0.2457 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.54919182 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402908.64773081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.20608816 PAW double counting = 60984.85974058 -59363.37198367 entropy T*S EENTRO = 0.00000148 eigenvalues EBANDS = -2658.49393513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.50290604 eV energy without entropy = -414.50290752 energy(sigma->0) = -414.50290653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8786 total energy-change (2. order) : 0.2823530E-02 (-0.5051774E-05) number of electron 674.0000013 magnetization 0.0019597 augmentation part 200.0930148 magnetization -0.0181831 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.267303 electrons x Angstroem Tr[quadrupol] -14397.442804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002090 eV added-field ion interaction 27.789199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71037E-02 rms(broyden)= 0.71035E-02 rms(prec ) = 0.87559E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3997 18.4164 9.6405 2.7688 2.7688 2.5098 2.5098 2.3302 1.3978 1.1712 1.1712 0.8444 0.8444 0.8487 0.5945 0.5945 0.7948 0.6669 0.6669 0.6272 0.4762 0.4186 0.4186 0.4405 0.1385 0.3747 0.3599 0.1666 0.1714 0.1752 0.1797 0.2030 0.3210 0.2997 0.2922 0.2922 0.2316 0.2733 0.2539 0.2454 0.2466 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.43937959 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402909.09326303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.21029199 PAW double counting = 60985.30900010 -59363.82364638 entropy T*S EENTRO = -0.00002333 eigenvalues EBANDS = -2657.93754299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.50008251 eV energy without entropy = -414.50005918 energy(sigma->0) = -414.50007473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10301 total energy-change (2. order) :-0.8592036E-02 (-0.8040544E-05) number of electron 674.0000013 magnetization -0.0346113 augmentation part 200.0918145 magnetization -0.0316433 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.257795 electrons x Angstroem Tr[quadrupol] -14397.519680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001944 eV added-field ion interaction 26.800716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35032E-02 rms(broyden)= 0.35025E-02 rms(prec ) = 0.38908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3934 18.5059 9.8625 2.7791 2.7791 2.5188 2.5188 2.4034 1.3684 1.2069 1.2069 1.1542 0.8236 0.8236 0.6131 0.6131 0.7619 0.7109 0.6580 0.6580 0.4490 0.4490 0.4555 0.4555 0.1113 0.3723 0.3609 0.3419 0.1666 0.1699 0.1751 0.1794 0.2030 0.3105 0.2927 0.2927 0.2296 0.2813 0.2723 0.2543 0.2408 0.2447 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.45104312 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402911.40130910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.20893841 PAW double counting = 60985.37662573 -59363.89577614 entropy T*S EENTRO = 0.00001633 eigenvalues EBANDS = -2654.64393443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.50867455 eV energy without entropy = -414.50869088 energy(sigma->0) = -414.50867999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7451 total energy-change (2. order) :-0.1329941E-02 (-0.2774287E-05) number of electron 674.0000013 magnetization -0.0360150 augmentation part 200.0916842 magnetization -0.0255436 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.253395 electrons x Angstroem Tr[quadrupol] -14397.560268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001878 eV added-field ion interaction 26.343351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30133E-02 rms(broyden)= 0.30130E-02 rms(prec ) = 0.31577E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3863 18.5055 9.9913 2.7953 2.7953 2.5152 2.5152 2.5092 1.4292 1.4292 1.1842 1.1842 0.8494 0.8494 0.8020 0.7137 0.7137 0.5951 0.5951 0.6257 0.5405 0.4786 0.4446 0.4446 0.1223 0.3793 0.3625 0.3625 0.1666 0.1704 0.1752 0.1793 0.3349 0.2030 0.3053 0.2926 0.2926 0.2297 0.2729 0.2694 0.2543 0.2431 0.2450 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.99374319 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402912.53463951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.21137514 PAW double counting = 60985.37242743 -59363.89475318 entropy T*S EENTRO = 0.00002928 eigenvalues EBANDS = -2653.05390838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51000449 eV energy without entropy = -414.51003377 energy(sigma->0) = -414.51001425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6717 total energy-change (2. order) :-0.5811182E-03 (-0.1282077E-05) number of electron 674.0000013 magnetization -0.0117105 augmentation part 200.0919702 magnetization -0.0013089 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.250911 electrons x Angstroem Tr[quadrupol] -14397.551835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001842 eV added-field ion interaction 25.336415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29390E-02 rms(broyden)= 0.29387E-02 rms(prec ) = 0.32389E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 18.6436 10.4414 2.8353 2.8353 2.7355 2.5183 2.5183 1.6482 1.6482 1.1748 1.1748 0.8637 0.8637 0.9226 0.7473 0.7473 0.5767 0.5767 0.6133 0.6133 0.4605 0.4536 0.4536 0.1318 0.4061 0.3768 0.3768 0.3585 0.1665 0.1707 0.1751 0.1792 0.2031 0.3185 0.2927 0.2927 0.2945 0.2307 0.2735 0.2644 0.2395 0.2547 0.2448 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.98684457 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402913.30044365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.21313892 PAW double counting = 60985.29534748 -59363.81966592 entropy T*S EENTRO = 0.00003837 eigenvalues EBANDS = -2651.28156689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51058561 eV energy without entropy = -414.51062397 energy(sigma->0) = -414.51059839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6958 total energy-change (2. order) :-0.7187245E-03 (-0.1503822E-05) number of electron 674.0000013 magnetization 0.0017109 augmentation part 200.0920087 magnetization 0.0060137 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.247631 electrons x Angstroem Tr[quadrupol] -14397.574193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001794 eV added-field ion interaction 25.005210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14928E-02 rms(broyden)= 0.14923E-02 rms(prec ) = 0.16136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2639 13.3569 9.2201 2.5745 2.5745 2.2371 2.2371 1.5527 1.5527 1.3806 1.3806 0.8885 0.8885 0.9392 0.7795 0.7795 0.5918 0.5918 0.5451 0.5451 0.4811 0.4811 0.1140 0.4273 0.3773 0.3724 0.1666 0.1714 0.1788 0.1751 0.3399 0.3079 0.2966 0.2893 0.2748 0.2330 0.2586 0.2552 0.2437 0.2474 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.65568685 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402914.05062100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.21480438 PAW double counting = 60985.18075088 -59363.70577094 entropy T*S EENTRO = 0.00002414 eigenvalues EBANDS = -2650.20190018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51130433 eV energy without entropy = -414.51132847 energy(sigma->0) = -414.51131237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6744 total energy-change (2. order) :-0.6079433E-03 (-0.1009709E-05) number of electron 674.0000013 magnetization 0.0053736 augmentation part 200.0917121 magnetization 0.0061686 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.245478 electrons x Angstroem Tr[quadrupol] -14397.551683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001763 eV added-field ion interaction 24.055453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11020E-02 rms(broyden)= 0.11013E-02 rms(prec ) = 0.14071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2717 13.4030 9.4217 2.2659 2.2659 2.7512 2.5734 1.7120 1.7120 1.4105 1.4105 0.8961 0.8961 1.0236 0.8006 0.8006 0.7742 0.5853 0.5853 0.5146 0.5146 0.4803 0.4466 0.1140 0.3792 0.3792 0.3646 0.1666 0.1713 0.1751 0.1788 0.3304 0.3025 0.2950 0.2837 0.2743 0.2325 0.2587 0.2429 0.2515 0.2473 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.70596054 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402914.59913998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.21580522 PAW double counting = 60985.07827105 -59363.60291339 entropy T*S EENTRO = 0.00001222 eigenvalues EBANDS = -2648.70562945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51191227 eV energy without entropy = -414.51192449 energy(sigma->0) = -414.51191635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6192 total energy-change (2. order) :-0.5200446E-03 (-0.5780947E-06) number of electron 674.0000013 magnetization 0.0008153 augmentation part 200.0914534 magnetization 0.0004952 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.243530 electrons x Angstroem Tr[quadrupol] -14397.532510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001735 eV added-field ion interaction 23.137914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11454E-02 rms(broyden)= 0.11448E-02 rms(prec ) = 0.14955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2731 13.5204 9.4273 3.1012 2.2640 2.2640 2.3961 1.8145 1.8145 1.4509 1.4509 1.2563 0.9100 0.9100 0.8017 0.8017 0.8058 0.5992 0.5992 0.5318 0.5318 0.4958 0.4792 0.1152 0.3972 0.3823 0.3700 0.1666 0.1712 0.1789 0.1751 0.3428 0.3229 0.2999 0.2955 0.2774 0.2736 0.2592 0.2317 0.2408 0.2498 0.2462 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.78845004 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402915.13324649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.21671009 PAW double counting = 60985.04541974 -59363.57028262 entropy T*S EENTRO = 0.00001068 eigenvalues EBANDS = -2647.25521529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51243232 eV energy without entropy = -414.51244300 energy(sigma->0) = -414.51243588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5436 total energy-change (2. order) :-0.4839937E-03 (-0.4644718E-06) number of electron 674.0000013 magnetization 0.0016671 augmentation part 200.0914617 magnetization 0.0020734 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.241600 electrons x Angstroem Tr[quadrupol] -14397.513892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001708 eV added-field ion interaction 22.233733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85301E-03 rms(broyden)= 0.85222E-03 rms(prec ) = 0.11366E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2652 13.5139 9.5232 3.2870 2.2510 2.2510 2.2750 2.2750 1.4591 1.4591 1.4572 1.4572 0.9157 0.9157 0.8211 0.8211 0.7989 0.5958 0.5958 0.5628 0.5418 0.5418 0.1161 0.4771 0.1666 0.1712 0.1751 0.1790 0.3977 0.3783 0.3783 0.3711 0.3401 0.3168 0.2972 0.2972 0.2780 0.2727 0.2314 0.2587 0.2389 0.2463 0.2463 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.88429667 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402915.60785780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.21743056 PAW double counting = 60984.94402937 -59363.46946834 entropy T*S EENTRO = 0.00001458 eigenvalues EBANDS = -2645.87708287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51291631 eV energy without entropy = -414.51293089 energy(sigma->0) = -414.51292117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4962 total energy-change (2. order) :-0.1386597E-03 (-0.2048064E-06) number of electron 674.0000013 magnetization -0.0014247 augmentation part 200.0915965 magnetization -0.0013873 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.242365 electrons x Angstroem Tr[quadrupol] -14396.938251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001718 eV added-field ion interaction 10.734146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77459E-03 rms(broyden)= 0.77363E-03 rms(prec ) = 0.11320E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2630 13.5077 9.7386 3.2897 2.2504 2.2504 2.3999 2.3999 1.4567 1.4567 1.5264 1.5264 0.9235 0.9235 0.9098 0.8546 0.7975 0.5867 0.5867 0.6503 0.5806 0.0757 0.5040 0.5040 0.4471 0.4062 0.3841 0.3701 0.1666 0.1693 0.1792 0.1751 0.3403 0.3247 0.3030 0.3030 0.2950 0.2293 0.2317 0.2781 0.2715 0.2575 0.2500 0.2467 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.38469851 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402915.78794576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.21767919 PAW double counting = 60984.88463222 -59363.41035984 entropy T*S EENTRO = 0.00002741 eigenvalues EBANDS = -2634.19750824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51305497 eV energy without entropy = -414.51308238 energy(sigma->0) = -414.51306411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3388 total energy-change (2. order) :-0.1029465E-03 (-0.7443604E-07) number of electron 674.0000013 magnetization -0.0009082 augmentation part 200.0915996 magnetization -0.0002566 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.242012 electrons x Angstroem Tr[quadrupol] -14396.650332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001713 eV added-field ion interaction 4.941962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32972E-03 rms(broyden)= 0.32772E-03 rms(prec ) = 0.41165E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1543 10.7380 5.0043 4.4219 2.4845 2.4845 1.9149 1.9149 1.8115 1.4938 1.4938 1.0660 0.6520 0.6520 0.8339 0.7545 0.7545 0.5758 0.5758 0.0755 0.5157 0.5157 0.4416 0.4179 0.3839 0.3839 0.1746 0.1666 0.1693 0.3416 0.3215 0.2991 0.2905 0.2905 0.2741 0.2674 0.2294 0.2551 0.2392 0.2473 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.59251965 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402915.86903701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.21760705 PAW double counting = 60984.81651953 -59363.34206934 entropy T*S EENTRO = 0.00002486 eigenvalues EBANDS = -2628.32444419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51315792 eV energy without entropy = -414.51318278 energy(sigma->0) = -414.51316621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4134 total energy-change (2. order) :-0.8440990E-04 (-0.1154052E-06) number of electron 674.0000013 magnetization 0.0002200 augmentation part 200.0915894 magnetization 0.0005654 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.241042 electrons x Angstroem Tr[quadrupol] -14396.548901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001700 eV added-field ion interaction 2.764624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89872E-03 rms(broyden)= 0.89794E-03 rms(prec ) = 0.12938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1594 10.7493 5.2574 4.4600 2.3980 2.3980 2.2675 1.9174 1.9174 1.6542 1.3399 1.1920 0.9282 0.6527 0.6527 0.8261 0.7615 0.6236 0.6236 0.0443 0.5378 0.5378 0.5034 0.4142 0.3913 0.3913 0.1749 0.1665 0.1691 0.1889 0.3661 0.3422 0.3167 0.2981 0.2908 0.2834 0.2736 0.2331 0.2558 0.2414 0.2487 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.41519526 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402915.99881215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.21753073 PAW double counting = 60984.75421646 -59363.27965665 entropy T*S EENTRO = 0.00002061 eigenvalues EBANDS = -2626.01745812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51324233 eV energy without entropy = -414.51326294 energy(sigma->0) = -414.51324920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3387 total energy-change (2. order) :-0.6697947E-04 (-0.7600695E-07) number of electron 674.0000013 magnetization 0.0010729 augmentation part 200.0915632 magnetization 0.0011541 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.240196 electrons x Angstroem Tr[quadrupol] -14396.488368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001688 eV added-field ion interaction 1.321619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82262E-03 rms(broyden)= 0.82182E-03 rms(prec ) = 0.12187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1644 10.7904 5.8547 4.2979 2.4443 2.3473 2.3473 1.9763 1.9763 1.6509 1.3223 1.3223 1.0405 0.6655 0.6655 0.8261 0.7519 0.6486 0.6486 0.0419 0.5314 0.5314 0.5048 0.4280 0.4153 0.4153 0.1666 0.1691 0.1748 0.1862 0.3727 0.3608 0.3410 0.3169 0.2989 0.2885 0.2831 0.2737 0.2331 0.2568 0.2418 0.2484 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.97220169 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402916.20934929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.21782247 PAW double counting = 60984.74823614 -59363.27387358 entropy T*S EENTRO = 0.00002118 eigenvalues EBANDS = -2624.36408946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51330931 eV energy without entropy = -414.51333049 energy(sigma->0) = -414.51331637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2862 total energy-change (2. order) :-0.2344964E-04 (-0.3786758E-07) number of electron 674.0000013 magnetization -0.0004029 augmentation part 200.0915392 magnetization -0.0005020 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.239836 electrons x Angstroem Tr[quadrupol] -14396.458517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001683 eV added-field ion interaction 0.604059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62871E-03 rms(broyden)= 0.62766E-03 rms(prec ) = 0.93411E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1671 10.7919 5.1910 5.1910 2.4736 2.4077 2.4077 1.9797 1.9797 1.6456 1.5480 1.3570 1.0583 0.8401 0.8401 0.6622 0.6622 0.7313 0.6112 0.6112 0.0464 0.5385 0.5385 0.5041 0.4162 0.3934 0.3934 0.3716 0.1666 0.1694 0.1748 0.1854 0.3411 0.3227 0.2256 0.2988 0.2935 0.2834 0.2765 0.2702 0.2403 0.2459 0.2498 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25464743 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402916.32214257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.21804867 PAW double counting = 60984.75221689 -59363.27796355 entropy T*S EENTRO = 0.00002120 eigenvalues EBANDS = -2623.53388235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51333276 eV energy without entropy = -414.51335395 energy(sigma->0) = -414.51333982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2095620E-04 (-0.4476207E-07) number of electron 674.0000013 magnetization -0.0005916 augmentation part 200.0915501 magnetization -0.0003316 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.239394 electrons x Angstroem Tr[quadrupol] -14396.466713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001677 eV added-field ion interaction 0.602945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27007E-03 rms(broyden)= 0.26762E-03 rms(prec ) = 0.39498E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1717 10.8882 5.2178 5.2178 2.6720 2.4472 2.4472 1.9787 1.9787 1.8247 1.4413 1.4413 1.1414 1.0499 0.6552 0.6552 0.8251 0.7233 0.6508 0.6508 0.0404 0.5471 0.5471 0.5294 0.4983 0.3954 0.3954 0.1666 0.1694 0.1748 0.1829 0.3660 0.3660 0.3414 0.2194 0.3212 0.2984 0.2881 0.2736 0.2399 0.2605 0.2461 0.2495 0.2495 0.2824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25353939 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402916.44866273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.21823659 PAW double counting = 60984.74891573 -59363.27486000 entropy T*S EENTRO = 0.00002341 eigenvalues EBANDS = -2623.40626762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51335371 eV energy without entropy = -414.51337712 energy(sigma->0) = -414.51336152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2935 total energy-change (2. order) :-0.1065964E-04 (-0.3517918E-07) number of electron 674.0000013 magnetization -0.0009502 augmentation part 200.0915543 magnetization -0.0007145 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.239019 electrons x Angstroem Tr[quadrupol] -14396.471358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001671 eV added-field ion interaction 0.602001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24649E-03 rms(broyden)= 0.24383E-03 rms(prec ) = 0.35402E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2401 10.2994 9.6073 4.3858 2.7439 2.3591 1.9420 1.5966 1.5966 1.3052 1.2001 1.2001 0.7155 0.7155 0.8058 0.7394 0.7344 0.6919 0.0225 0.5888 0.4772 0.4616 0.4616 0.1689 0.1666 0.1854 0.3977 0.3712 0.2116 0.3438 0.3438 0.3083 0.3083 0.3063 0.2988 0.2802 0.2708 0.2405 0.2549 0.2476 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25260071 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402916.51369086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.21827617 PAW double counting = 60984.73397535 -59363.25989223 entropy T*S EENTRO = 0.00002275 eigenvalues EBANDS = -2623.34037779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51336437 eV energy without entropy = -414.51338712 energy(sigma->0) = -414.51337195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2649 total energy-change (2. order) :-0.6188711E-05 (-0.2153340E-07) number of electron 674.0000013 magnetization -0.0009502 augmentation part 200.0915543 magnetization -0.0007145 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.238759 electrons x Angstroem Tr[quadrupol] -14396.474659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001668 eV added-field ion interaction 0.601346 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25194942 Ewald energy TEWEN = 353094.44508822 -Hartree energ DENC = -402916.55866518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.21829765 PAW double counting = 60984.72416051 -59363.25004841 entropy T*S EENTRO = 0.00002330 eigenvalues EBANDS = -2623.29480938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51337056 eV energy without entropy = -414.51339386 energy(sigma->0) = -414.51337833 -------------------------------------------------------------------------------------------------------- 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 -74.0239 2 -74.0206 3 -74.0263 4 -74.0170 5 -74.0198 6 -74.0083 7 -74.0209 8 -74.0164 9 -74.0176 10 -74.0185 11 -74.0250 12 -74.0216 13 -74.0161 14 -74.0194 15 -74.0198 16 -74.0129 17 -74.5475 18 -74.5366 19 -74.5439 20 -74.5306 21 -74.5384 22 -74.5336 23 -74.5285 24 -74.5373 25 -74.5408 26 -74.5391 27 -74.5313 28 -74.5330 29 -74.5508 30 -74.5512 31 -74.5284 32 -74.5500 33 -74.5382 34 -74.5149 35 -74.5688 36 -74.5410 37 -74.5235 38 -74.5340 39 -74.5341 40 -74.5394 41 -74.5246 42 -74.5279 43 -74.5223 44 -74.5266 45 -74.5151 46 -74.5370 47 -74.5489 48 -74.5230 49 -74.0509 50 -73.9971 51 -74.0930 52 -73.9971 53 -74.0024 54 -74.0167 55 -74.0049 56 -74.0322 57 -74.0029 58 -74.0036 59 -74.0185 60 -74.0175 61 -74.0330 62 -74.0228 63 -74.0334 64 -74.0320 65 -39.7083 66 -39.5673 67 -39.9039 68 -40.4637 69 -77.7965 70 -76.6424 71 -75.3308 72 -76.0520 73 -94.3667 E-fermi : -0.3604 XC(G=0): -5.1605 alpha+bet : -5.3829 Fermi energy: -0.3603910994 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.1414 1.00000 2 -21.2066 1.00000 3 -20.6264 1.00000 4 -19.0349 1.00000 5 -10.8555 1.00000 6 -9.9757 1.00000 7 -9.0002 1.00000 8 -8.9157 1.00000 9 -8.6072 1.00000 10 -8.1437 1.00000 11 -8.1384 1.00000 12 -8.1364 1.00000 13 -8.1343 1.00000 14 -8.1327 1.00000 15 -8.1309 1.00000 16 -7.6550 1.00000 17 -7.4657 1.00000 18 -7.4303 1.00000 19 -7.2069 1.00000 20 -7.2047 1.00000 21 -7.2029 1.00000 22 -7.0658 1.00000 23 -7.0629 1.00000 24 -7.0609 1.00000 25 -7.0519 1.00000 26 -7.0431 1.00000 27 -7.0379 1.00000 28 -7.0344 1.00000 29 -7.0326 1.00000 30 -7.0177 1.00000 31 -6.6103 1.00000 32 -6.6006 1.00000 33 -6.5996 1.00000 34 -6.3775 1.00000 35 -6.2995 1.00000 36 -6.2975 1.00000 37 -6.2966 1.00000 38 -6.2951 1.00000 39 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392 3.2341 0.00000 393 3.2775 0.00000 394 3.3125 0.00000 395 3.3521 0.00000 396 3.3707 0.00000 397 3.4297 0.00000 398 3.4829 0.00000 399 3.7051 0.00000 400 4.0845 0.00000 401 4.2971 0.00000 402 4.3568 0.00000 403 4.3687 0.00000 404 4.4786 0.00000 405 4.6983 0.00000 406 4.9472 0.00000 407 5.1227 0.00000 408 5.1660 0.00000 409 5.2145 0.00000 410 5.2355 0.00000 411 5.2759 0.00000 412 5.2955 0.00000 413 5.3736 0.00000 414 5.4813 0.00000 415 5.6666 0.00000 416 5.6917 0.00000 417 5.7168 0.00000 418 5.7382 0.00000 419 5.7943 0.00000 420 5.8307 0.00000 421 5.9457 0.00000 422 6.0115 0.00000 423 6.1640 0.00000 424 6.1993 0.00000 425 6.2538 0.00000 426 6.2758 0.00000 427 6.2991 0.00000 428 6.3653 0.00000 429 6.3943 0.00000 430 6.6650 0.00000 431 6.6884 0.00000 432 6.7298 0.00000 433 6.7624 0.00000 434 6.8439 0.00000 435 6.8550 0.00000 436 6.9053 0.00000 437 6.9585 0.00000 438 7.0087 0.00000 439 7.0205 0.00000 440 7.0494 0.00000 441 7.0681 0.00000 442 7.2265 0.00000 443 7.2795 0.00000 444 7.3291 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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) -37.75053 E6 (eV) : -19.9603 E8 (eV) : -17.7902 % E8 : 47.13 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 388788.46433387862.79387************ -453.91661 41.83810 168.95185 Hartree398898.37921398159.51463************ -271.28306 19.59722 161.35373 E(xc) -2989.02690 -2989.80285 -3008.45596 -0.74661 0.05718 -0.07269 Local ************************805515.17563 699.91212 -49.90669 -329.01030 n-local 309.44038 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-.147E-05 -.651E-04 0.172E-02 ----------------------------------------------------------------------------------------------- -.543E+02 -.123E+02 0.687E+01 -.853E-13 0.114E-12 0.100E-10 0.543E+02 0.123E+02 -.643E+01 -.898E-04 -.571E-04 -.439E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.02431 6.37450 0.02396 -0.006584 0.006467 -0.054338 9.63849 8.77398 0.02251 -0.000197 -0.003299 -0.067607 8.25324 6.37416 0.02475 0.002067 0.007029 -0.044582 6.86738 8.77500 0.02213 -0.001690 0.000701 -0.058047 12.41012 3.97294 0.02440 0.006456 -0.004002 -0.042180 11.02442 1.57319 0.02290 0.005491 0.001985 -0.041830 9.63891 3.97348 0.02257 -0.000534 0.003851 -0.057782 2.70883 1.57325 0.02384 0.000235 0.017239 -0.050494 15.18215 8.77512 0.02431 0.000309 0.001907 -0.046486 13.79592 6.37451 0.02410 -0.006157 0.002521 -0.048114 12.41014 8.77433 0.02333 -0.003961 -0.000144 -0.055890 5.48117 6.37424 0.02464 0.004016 0.002578 -0.040852 8.25335 1.57259 0.02323 -0.001206 0.000211 -0.049461 6.86755 3.97342 0.02474 -0.000764 0.001684 -0.041136 5.48142 1.57289 0.02448 -0.005229 -0.000043 -0.041520 4.09523 3.97342 0.02353 -0.003696 -0.000718 -0.047502 12.41022 7.17243 2.31188 -0.002704 -0.009445 -0.013538 11.02531 4.77308 2.31100 0.010544 -0.012242 -0.024060 9.63889 7.17354 2.31414 -0.000077 -0.004369 0.003228 13.79977 4.77274 2.31631 -0.000496 -0.016453 -0.006336 11.02348 9.57338 2.31164 -0.000503 -0.004254 -0.015850 4.09604 2.37551 2.31559 0.008972 0.002815 0.015364 8.25398 9.57429 2.30981 0.002997 0.019060 -0.045614 12.41545 2.37554 2.31656 0.035430 0.007764 0.022910 8.25151 4.77422 2.31271 -0.005184 -0.008434 -0.004151 6.86668 7.17272 2.31339 0.007331 -0.009218 -0.002718 5.47916 4.77299 2.31702 0.005022 -0.011793 -0.030063 15.18262 7.16967 2.31364 -0.002950 -0.007896 -0.026951 9.63931 2.37248 2.31153 0.003218 -0.001175 -0.003205 13.79647 9.57387 2.31240 -0.003426 -0.001470 -0.003888 6.86357 2.37439 2.31389 -0.008914 0.000625 -0.012891 16.56859 9.57188 2.31246 0.006725 -0.006066 -0.004237 5.47839 3.16965 4.57222 0.027430 0.001478 0.072693 4.09723 5.56719 4.57020 -0.007181 0.015786 0.001876 2.72074 3.17143 4.58163 0.012448 -0.003123 0.113185 12.40883 5.56571 4.56043 -0.019889 -0.008929 0.056495 6.87081 0.76883 4.56095 0.002531 0.005719 0.097616 11.02532 7.96739 4.56151 0.000240 0.005179 0.060762 4.09524 0.76482 4.56064 0.001420 -0.006715 0.069843 13.79773 7.96961 4.55770 0.000221 0.025827 0.052802 9.63815 5.56372 4.56438 -0.002549 -0.000039 0.086610 8.25593 3.16520 4.55743 -0.004589 -0.019247 0.094768 6.86809 5.56703 4.56860 0.040191 -0.003101 -0.002082 11.02529 3.16541 4.56073 0.008270 0.001899 0.074326 8.25200 7.96859 4.56081 -0.001276 -0.003589 0.072923 1.32148 0.76797 4.55816 0.011785 0.004097 0.073296 5.48012 7.96772 4.56323 0.007212 0.041194 0.013874 9.63865 0.76882 4.56468 -0.003624 0.003050 0.078760 6.88942 3.94767 6.85054 -0.113480 0.022687 -0.249246 5.48361 1.54368 6.85639 -0.007172 0.032477 0.032739 4.08752 3.96023 6.88554 0.008254 0.132770 -0.020988 8.25652 1.55930 6.88250 0.012985 -0.029008 -0.016436 5.49325 6.38414 6.84591 0.030385 0.038726 -0.209022 15.17918 8.76685 6.86035 -0.000816 0.009207 0.030424 13.77806 6.37304 6.84463 0.009530 0.021324 -0.065834 12.40907 8.76032 6.86048 0.008688 0.030093 0.000877 2.70436 1.54605 6.85818 0.015147 0.019276 0.032824 12.39797 3.95943 6.85994 -0.000095 0.011245 0.023632 11.02535 1.55826 6.86254 -0.014279 0.009258 -0.001987 9.64438 3.95802 6.87557 0.052616 0.005515 -0.043505 9.63955 8.75551 6.86186 -0.013604 0.000949 -0.010519 8.26354 6.36252 6.87593 -0.005559 -0.041624 0.267749 6.87145 8.76253 6.86012 0.014356 0.012458 0.006676 11.02209 6.36016 6.86408 -0.022499 -0.009500 -0.007384 7.90029 3.49612 9.33990 -1.578375 3.790744 -0.003524 7.87407 5.36640 9.06368 -1.048693 -2.327121 0.814661 5.49504 4.60037 9.41969 0.030678 -0.074448 -0.131080 4.54966 5.79875 9.37123 -0.296239 0.691690 0.076108 7.32071 4.49556 9.54827 2.495229 -1.896296 -3.284081 4.58038 4.85871 9.15960 -0.090519 -0.871744 0.277003 8.97075 3.93097 11.22622 -3.622319 2.031708 1.442854 6.34591 5.31096 11.58448 2.133404 0.081956 0.569548 7.39920 4.23992 11.51341 1.885194 -1.727242 0.390586 ----------------------------------------------------------------------------------- total drift: 0.000605 -0.000246 0.000375 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.2639021902 eV energy without entropy= -452.2639254892 energy(sigma->0) = -452.26390996 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.215 7.202 7.793 2 0.376 0.215 7.202 7.793 3 0.376 0.215 7.202 7.792 4 0.375 0.215 7.203 7.793 5 0.375 0.215 7.202 7.792 6 0.376 0.214 7.204 7.794 7 0.375 0.215 7.203 7.793 8 0.375 0.215 7.203 7.793 9 0.376 0.215 7.203 7.793 10 0.375 0.215 7.203 7.792 11 0.376 0.215 7.202 7.793 12 0.375 0.215 7.202 7.792 13 0.376 0.214 7.203 7.793 14 0.376 0.215 7.202 7.792 15 0.375 0.215 7.202 7.792 16 0.376 0.214 7.202 7.792 17 0.366 0.275 7.197 7.839 18 0.366 0.275 7.198 7.839 19 0.366 0.275 7.197 7.839 20 0.366 0.274 7.199 7.839 21 0.366 0.275 7.198 7.839 22 0.366 0.275 7.198 7.839 23 0.366 0.275 7.199 7.840 24 0.366 0.274 7.198 7.838 25 0.366 0.275 7.198 7.838 26 0.366 0.275 7.198 7.839 27 0.366 0.275 7.199 7.839 28 0.366 0.275 7.199 7.840 29 0.366 0.275 7.196 7.837 30 0.366 0.275 7.196 7.838 31 0.366 0.274 7.199 7.839 32 0.366 0.275 7.196 7.837 33 0.366 0.275 7.195 7.835 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.190 7.832 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.199 7.837 38 0.366 0.273 7.198 7.837 39 0.366 0.274 7.198 7.837 40 0.366 0.274 7.198 7.839 41 0.366 0.272 7.199 7.837 42 0.366 0.274 7.198 7.837 43 0.366 0.274 7.199 7.839 44 0.366 0.274 7.198 7.838 45 0.366 0.272 7.201 7.839 46 0.366 0.274 7.197 7.837 47 0.366 0.275 7.196 7.838 48 0.366 0.273 7.199 7.838 49 0.369 0.218 7.220 7.807 50 0.375 0.214 7.206 7.795 51 0.353 0.215 7.199 7.767 52 0.375 0.215 7.204 7.795 53 0.370 0.214 7.222 7.805 54 0.376 0.215 7.203 7.793 55 0.376 0.214 7.211 7.801 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 0.376 0.215 7.201 7.792 60 0.375 0.217 7.206 7.798 61 0.376 0.216 7.200 7.792 62 0.380 0.222 7.205 7.807 63 0.376 0.216 7.200 7.792 64 0.376 0.216 7.200 7.792 65 0.902 0.376 0.201 1.479 66 0.944 0.435 0.218 1.596 67 1.160 0.676 0.351 2.187 68 1.188 0.651 0.365 2.204 69 0.154 0.619 0.000 0.773 70 0.147 0.641 0.000 0.788 71 0.157 0.607 0.000 0.765 72 0.156 0.618 0.000 0.774 73 0.539 0.644 0.089 1.272 -------------------------------------------------- tot 29.04 20.93 462.08 512.05 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): 6132.828 User time (sec): 4752.676 System time (sec): 1380.152 Elapsed time (sec): 6145.361 Maximum memory used (kb): 204812. Average memory used (kb): N/A Minor page faults: 660315 Major page faults: 9 Voluntary context switches: 3403