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 15:04:32 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 2.80 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 9 2.77 3 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 10 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.912 0.164 0.001- 9 2.77 5 2.77 13 2.77 8 2.77 4 2.77 7 2.77 29 2.79 32 2.80 24 2.80 7 0.662 0.414 0.001- 5 2.77 14 2.77 6 2.77 3 2.77 1 2.77 13 2.77 18 2.79 29 2.80 25 2.80 8 0.162 0.164 0.001- 5 2.77 4 2.77 6 2.77 16 2.77 15 2.77 2 2.77 23 2.79 24 2.80 22 2.80 9 0.912 0.914 0.001- 13 2.77 6 2.77 11 2.77 4 2.77 10 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- 10 2.77 1 2.77 15 2.77 13 2.77 2 2.77 9 2.77 21 2.79 30 2.80 17 2.80 12 0.162 0.664 0.001- 3 2.77 9 2.77 4 2.77 10 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.80 13 0.662 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 2.80 31 2.80 14 0.412 0.414 0.001- 7 2.77 15 2.77 3 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 2.80 22 2.80 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 2.80 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 26 2.77 18 2.77 3 2.79 1 2.80 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 18 2.77 35 2.78 16 2.80 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 11 2.79 2 2.79 22 0.246 0.247 0.080- 33 2.76 39 2.76 24 2.77 31 2.77 20 2.77 27 2.77 35 2.77 23 2.77 21 2.77 16 2.80 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 24 2.77 19 2.77 32 2.77 22 2.77 26 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 2.80 5 2.80 6 2.80 25 0.496 0.497 0.080- 41 2.76 43 2.76 42 2.76 26 2.77 19 2.77 27 2.77 31 2.77 29 2.77 18 2.77 14 2.79 3 2.79 7 2.80 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 28 2.77 22 2.77 33 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 34 2.77 20 2.77 27 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 2.76 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 2.80 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 2.78 28 2.78 9 2.79 13 2.80 11 2.80 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 2.78 29 2.78 15 2.79 14 2.79 13 2.80 32 0.996 0.997 0.080- 46 2.76 47 2.76 48 2.76 26 2.77 23 2.77 30 2.77 29 2.77 28 2.77 24 2.78 9 2.79 4 2.79 6 2.80 33 0.329 0.330 0.157- 35 2.76 22 2.76 31 2.77 27 2.77 34 2.77 43 2.77 39 2.77 37 2.77 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 28 2.77 33 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 2.78 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 2.80 37 0.580 0.080 0.157- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 33 2.77 39 2.78 38 2.78 50 2.79 56 2.81 52 2.82 38 0.579 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 0.329 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 36 2.77 44 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 2.76 31 2.76 25 2.76 48 2.77 37 2.77 41 2.77 44 2.77 43 2.77 33 2.78 49 2.78 60 2.82 52 2.82 43 0.330 0.580 0.157- 25 2.76 27 2.76 26 2.77 41 2.77 33 2.77 45 2.77 34 2.77 42 2.77 47 2.77 53 2.78 49 2.79 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- 26 2.76 28 2.76 32 2.76 40 2.77 34 2.77 45 2.77 46 2.77 48 2.77 53 2.77 43 2.77 63 2.80 54 2.80 48 0.829 0.080 0.157- 30 2.76 32 2.76 42 2.77 29 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 2.71 52 2.75 60 2.76 42 2.78 62 2.78 50 2.78 33 2.79 43 2.79 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 37 2.79 51 2.79 39 2.79 33 2.80 51 0.162 0.413 0.237- 58 2.78 57 2.78 55 2.79 35 2.79 50 2.79 49 2.80 53 2.80 33 2.81 34 2.82 52 0.663 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 2.82 53 0.163 0.665 0.235- 63 2.75 68 2.76 54 2.76 62 2.77 47 2.77 43 2.78 34 2.79 51 2.80 55 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 35 2.80 39 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 2.80 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 0.413 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 2.47 64 2.76 61 2.76 53 2.77 60 2.77 63 2.78 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 2.78 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 0.525 0.372 0.321- 69 1.03 66 1.78 49 2.71 66 0.432 0.555 0.313- 69 1.08 65 1.78 62 2.47 67 0.255 0.480 0.324- 70 0.96 68 1.52 68 0.108 0.605 0.322- 70 0.96 67 1.52 53 2.76 69 0.433 0.464 0.326- 65 1.03 66 1.08 70 0.161 0.507 0.316- 67 0.96 68 0.96 71 0.593 0.413 0.387- 72 0.305 0.549 0.399- 73 0.450 0.441 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) 0.662319280 0.663877800 0.000779190 0.412393550 0.913759840 0.000715420 0.412413510 0.663839810 0.000815360 0.162385460 0.913879300 0.000714770 0.912410000 0.413729420 0.000805390 0.912381620 0.163808720 0.000751690 0.662411480 0.413801800 0.000729050 0.162314780 0.163845540 0.000779900 0.912347720 0.913891380 0.000804400 0.912316980 0.663873060 0.000793430 0.662359880 0.913805270 0.000757860 0.162377270 0.663845450 0.000818350 0.662471100 0.163737310 0.000758930 0.412448930 0.413791840 0.000818920 0.412429340 0.163775430 0.000808020 0.162389470 0.413791030 0.000771020 0.745806160 0.746936010 0.079612530 0.745857840 0.497046730 0.079575100 0.495773250 0.747069980 0.079704290 0.996124330 0.497005360 0.079777860 0.495679880 0.997011040 0.079601180 0.245686550 0.247389900 0.079765280 0.245826880 0.997153090 0.079518470 0.996129840 0.247398500 0.079806350 0.495560410 0.497185890 0.079648510 0.245786240 0.746966230 0.079673610 0.245588800 0.497047740 0.079791620 0.996017750 0.746633670 0.079667760 0.745839010 0.247043510 0.079605480 0.745775630 0.997065020 0.079637530 0.495322670 0.247260020 0.079686790 0.995945420 0.996833280 0.079639160 0.329066340 0.330074460 0.157442870 0.079533610 0.579828460 0.157305340 0.080230500 0.330256250 0.157804400 0.829312800 0.579600140 0.157030370 0.579622380 0.080048260 0.157083470 0.579473860 0.829769200 0.157074470 0.329495980 0.079606830 0.157052170 0.829398710 0.830043110 0.156935840 0.579536240 0.579401000 0.157189710 0.579775070 0.329574930 0.156958410 0.329598770 0.579726770 0.157278950 0.829538800 0.329644080 0.157060380 0.329271850 0.829887670 0.157054570 0.079147400 0.079950260 0.156970460 0.079291390 0.829851410 0.157113730 0.829246470 0.080044030 0.157196340 0.415602090 0.411092690 0.235686210 0.414074860 0.160820620 0.236041830 0.162231870 0.412737550 0.236982140 0.663459700 0.162360870 0.236958570 0.162995380 0.664950720 0.235493500 0.912503160 0.913038070 0.236177190 0.910763680 0.663755440 0.235549550 0.662972890 0.912407530 0.236156880 0.163352120 0.161029720 0.236102730 0.912009780 0.412344500 0.236156820 0.913208800 0.162260680 0.236222790 0.663759300 0.412177300 0.236691170 0.413418720 0.911848640 0.236198860 0.413960870 0.662542230 0.236841410 0.163418480 0.912592060 0.236150190 0.662854810 0.662341930 0.236276420 0.525415480 0.371864900 0.321371720 0.431891750 0.555419910 0.312750850 0.254921380 0.479986450 0.324029340 0.108454230 0.604832540 0.322473510 0.433080970 0.464326720 0.326118170 0.161052410 0.507177500 0.315801440 0.593035500 0.413398420 0.387056990 0.305086360 0.548556170 0.398528610 0.450208420 0.441050440 0.396279780 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) 0.66231928 0.66387780 0.00077919 0.41239355 0.91375984 0.00071542 0.41241351 0.66383981 0.00081536 0.16238546 0.91387930 0.00071477 0.91241000 0.41372942 0.00080539 0.91238162 0.16380872 0.00075169 0.66241148 0.41380180 0.00072905 0.16231478 0.16384554 0.00077990 0.91234772 0.91389138 0.00080440 0.91231698 0.66387306 0.00079343 0.66235988 0.91380527 0.00075786 0.16237727 0.66384545 0.00081835 0.66247110 0.16373731 0.00075893 0.41244893 0.41379184 0.00081892 0.41242934 0.16377543 0.00080802 0.16238947 0.41379103 0.00077102 0.74580616 0.74693601 0.07961253 0.74585784 0.49704673 0.07957510 0.49577325 0.74706998 0.07970429 0.99612433 0.49700536 0.07977786 0.49567988 0.99701104 0.07960118 0.24568655 0.24738990 0.07976528 0.24582688 0.99715309 0.07951847 0.99612984 0.24739850 0.07980635 0.49556041 0.49718589 0.07964851 0.24578624 0.74696623 0.07967361 0.24558880 0.49704774 0.07979162 0.99601775 0.74663367 0.07966776 0.74583901 0.24704351 0.07960548 0.74577563 0.99706502 0.07963753 0.49532267 0.24726002 0.07968679 0.99594542 0.99683328 0.07963916 0.32906634 0.33007446 0.15744287 0.07953361 0.57982846 0.15730534 0.08023050 0.33025625 0.15780440 0.82931280 0.57960014 0.15703037 0.57962238 0.08004826 0.15708347 0.57947386 0.82976920 0.15707447 0.32949598 0.07960683 0.15705217 0.82939871 0.83004311 0.15693584 0.57953624 0.57940100 0.15718971 0.57977507 0.32957493 0.15695841 0.32959877 0.57972677 0.15727895 0.82953880 0.32964408 0.15706038 0.32927185 0.82988767 0.15705457 0.07914740 0.07995026 0.15697046 0.07929139 0.82985141 0.15711373 0.82924647 0.08004403 0.15719634 0.41560209 0.41109269 0.23568621 0.41407486 0.16082062 0.23604183 0.16223187 0.41273755 0.23698214 0.66345970 0.16236087 0.23695857 0.16299538 0.66495072 0.23549350 0.91250316 0.91303807 0.23617719 0.91076368 0.66375544 0.23554955 0.66297289 0.91240753 0.23615688 0.16335212 0.16102972 0.23610273 0.91200978 0.41234450 0.23615682 0.91320880 0.16226068 0.23622279 0.66375930 0.41217730 0.23669117 0.41341872 0.91184864 0.23619886 0.41396087 0.66254223 0.23684141 0.16341848 0.91259206 0.23615019 0.66285481 0.66234193 0.23627642 0.52541548 0.37186490 0.32137172 0.43189175 0.55541991 0.31275085 0.25492138 0.47998645 0.32402934 0.10845423 0.60483254 0.32247351 0.43308097 0.46432672 0.32611817 0.16105241 0.50717750 0.31580144 0.59303550 0.41339842 0.38705699 0.30508636 0.54855617 0.39852861 0.45020842 0.44105044 0.39627978 position of ions in cartesian coordinates (Angst): 11.02324013 6.37424697 0.02263735 9.63754718 8.77349851 0.02078468 8.25234943 6.37388221 0.02368817 6.86639489 8.77464551 0.02076579 12.40928586 3.97243815 0.02339852 11.02354847 1.57281541 0.02183841 9.63797869 3.97313311 0.02118066 2.70783707 1.57316894 0.02265798 15.18121788 8.77476150 0.02336976 13.79491317 6.37420146 0.02305105 12.40915054 8.77393471 0.02201766 5.48025409 6.37393636 0.02377504 8.25241985 1.57212977 0.02204875 6.86661386 3.97303748 0.02379160 5.48044336 1.57249578 0.02347493 4.09422533 3.97302970 0.02239999 12.40927974 7.17173341 2.31293598 11.02460413 4.77241235 2.31184855 9.63793271 7.17301973 2.31560183 13.79905417 4.77201513 2.31773921 11.02243314 9.57283795 2.31260623 4.09529542 2.37532317 2.31737373 8.25312554 9.57420185 2.31020331 12.41543226 2.37540574 2.31856692 8.25035317 4.77374850 2.31398128 6.86577678 7.17202357 2.31471050 5.47817728 4.77242205 2.31813897 15.18167443 7.16883048 2.31454054 9.63851517 2.37199729 2.31273116 13.79551876 9.57335624 2.31366229 6.86226596 2.37407612 2.31509341 16.56784139 9.57113118 2.31370964 5.47807643 3.16922200 4.57409504 4.09603085 5.56724416 4.57009946 2.72026628 3.17096746 4.58459836 12.40749152 5.56505193 4.56211092 6.86995842 0.76858629 4.56365360 11.02435188 7.96705931 4.56339213 4.09438517 0.76434789 4.56274426 13.79676192 7.96968927 4.55936459 9.63714004 5.56313988 4.56674013 8.25488975 3.16442574 4.56002031 6.86791437 5.56626778 4.56933277 11.02437839 3.16508969 4.56298278 8.25104413 7.96819680 4.56281399 1.32069947 0.76764534 4.56037039 5.47933495 7.96784865 4.56453273 9.63749211 0.76854568 4.56693275 6.88661003 3.94712149 6.84725275 5.48230723 1.54412506 6.85758436 4.08663812 3.96291468 6.88490264 8.25575013 1.55891383 6.88421787 5.49323402 6.38454865 6.84165406 15.17821095 8.76656841 6.86151690 13.77703987 6.37307212 6.84328244 12.40819862 8.76051426 6.86092684 2.70372860 1.54613274 6.85935366 12.39717143 3.95914079 6.86092510 11.02413785 1.55795185 6.86284169 9.64391650 3.95753542 6.87644926 9.63831849 8.75514805 6.86214646 8.26231179 6.36142344 6.88081409 6.87071212 8.76228603 6.86073248 11.02066348 6.35950026 6.86439977 7.88664275 3.57047443 9.33662344 7.86728249 5.33288457 9.08616638 5.48706826 4.60860745 9.41383371 4.55527970 5.80732175 9.36863309 7.37549676 4.45824998 9.47451926 4.59708465 4.86968331 9.17479337 8.86657807 3.96926004 11.24493893 6.42335511 5.26698212 11.57821715 7.43635620 4.23476192 11.51288322 -------------------------------------------------------------------------------------------------------- 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) : 0.4229005E+04 (-0.2538651E+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 244, dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem Tr[quadrupol] -14421.134556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000736 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65153473 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403664.50125370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.04861807 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00005597 eigenvalues EBANDS = 2472.90551750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.00521385 eV energy without entropy = 4229.00515788 energy(sigma->0) = 4229.00519519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4330893E+04 (-0.3929704E+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 244, dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem Tr[quadrupol] -14421.134556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000736 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65153473 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403664.50125370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.04861807 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00082672 eigenvalues EBANDS = -1857.98800496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.88753785 eV energy without entropy = -101.88836457 energy(sigma->0) = -101.88781342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3231174E+03 (-0.3019369E+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 244, dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem Tr[quadrupol] -14421.134556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000736 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65153473 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403664.50125370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.04861807 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01194750 eigenvalues EBANDS = -2181.11648589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.00489800 eV energy without entropy = -425.01684550 energy(sigma->0) = -425.00888050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10696 total energy-change (2. order) :-0.8586682E+01 (-0.8471174E+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 244, dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem Tr[quadrupol] -14421.134556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000736 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65153473 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403664.50125370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.04861807 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01208089 eigenvalues EBANDS = -2189.70330124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.59157997 eV energy without entropy = -433.60366086 energy(sigma->0) = -433.59560693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11152 total energy-change (2. order) :-0.2974741E+00 (-0.2968228E+00) number of electron 674.0000012 magnetization 69.8755067 augmentation part 188.3014186 magnetization 53.6136602 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem Tr[quadrupol] -14421.134556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10024E+02 rms(broyden)= 0.10024E+02 rms(prec ) = 0.10100E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65153473 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403664.50125370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.04861807 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01213127 eigenvalues EBANDS = -2190.00082574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.88905409 eV energy without entropy = -433.90118535 energy(sigma->0) = -433.89309784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9690 total energy-change (2. order) : 0.4326622E+02 (-0.1087039E+02) number of electron 674.0000014 magnetization 67.2642367 augmentation part 199.6352579 magnetization 51.1120616 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.931600 electrons x Angstroem Tr[quadrupol] -14407.156748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025390 eV added-field ion interaction 16.239130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73857E+01 rms(broyden)= 0.73852E+01 rms(prec ) = 0.79877E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8717 0.8717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.86601087 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -402801.71964674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42898568 PAW double counting = 52109.15975500 -50401.14305646 entropy T*S EENTRO = -0.00014583 eigenvalues EBANDS = -2940.26355888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.62283879 eV energy without entropy = -390.62269296 energy(sigma->0) = -390.62279018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11435 total energy-change (2. order) :-0.4403848E+03 (-0.4580892E+02) number of electron 674.0000012 magnetization 65.8072137 augmentation part 181.5293963 magnetization 45.3319121 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -6.830110 electrons x Angstroem Tr[quadrupol] -14424.450916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.364751 eV added-field ion interaction -159.815445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15353E+02 rms(broyden)= 0.15353E+02 rms(prec ) = 0.20622E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5797 1.0238 0.1356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1192.47207542 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403648.50017335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.34214449 PAW double counting = 55774.59753888 -54097.12274113 entropy T*S EENTRO = -0.00465115 eigenvalues EBANDS = -2318.84069198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -831.00768123 eV energy without entropy = -831.00303009 energy(sigma->0) = -831.00613085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9931 total energy-change (2. order) : 0.3377871E+03 (-0.1072679E+02) number of electron 674.0000013 magnetization 62.8005539 augmentation part 194.8191396 magnetization 51.2746579 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 1.354414 electrons x Angstroem Tr[quadrupol] -14426.100490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.053666 eV added-field ion interaction 39.773583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91320E+01 rms(broyden)= 0.91316E+01 rms(prec ) = 0.10273E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6132 1.3625 0.3162 0.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.37218812 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403484.37339713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.70503463 PAW double counting = 57679.55181403 -56025.91295503 entropy T*S EENTRO = 0.00934146 eigenvalues EBANDS = -2321.62144061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.22059694 eV energy without entropy = -493.22993840 energy(sigma->0) = -493.22371076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10196 total energy-change (2. order) : 0.6985209E+02 (-0.7097240E+01) number of electron 674.0000013 magnetization 59.8089259 augmentation part 199.7425440 magnetization 50.0345043 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.826169 electrons x Angstroem Tr[quadrupol] -14404.078758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019968 eV added-field ion interaction -16.866285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61909E+01 rms(broyden)= 0.61907E+01 rms(prec ) = 0.84853E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7189 1.7219 0.6898 0.3432 0.1208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.76601795 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -402783.11581988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.17037402 PAW double counting = 60582.59165495 -58960.69072499 entropy T*S EENTRO = -0.00994640 eigenvalues EBANDS = -2870.12888349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.36851026 eV energy without entropy = -423.35856386 energy(sigma->0) = -423.36519479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) : 0.5669674E+02 (-0.3808161E+01) number of electron 674.0000013 magnetization 57.3951886 augmentation part 200.4427728 magnetization 40.7833630 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.615845 electrons x Angstroem Tr[quadrupol] -14429.237013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.076383 eV added-field ion interaction -52.271781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27239E+01 rms(broyden)= 0.27237E+01 rms(prec ) = 0.34143E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7245 1.8986 0.6354 0.6354 0.3305 0.1227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.30410666 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403392.55114544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.83137457 PAW double counting = 61249.22169958 -59622.07491663 entropy T*S EENTRO = 0.01327754 eigenvalues EBANDS = -2178.46498023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.67176636 eV energy without entropy = -366.68504390 energy(sigma->0) = -366.67619221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10347 total energy-change (2. order) :-0.1030239E+02 (-0.1351612E+01) number of electron 674.0000014 magnetization 56.1956333 augmentation part 201.0110492 magnetization 38.9526923 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.104576 electrons x Angstroem Tr[quadrupol] -14432.233322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000320 eV added-field ion interaction -4.007008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33163E+01 rms(broyden)= 0.33159E+01 rms(prec ) = 0.42953E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7241 2.1665 0.7013 0.5206 0.5206 0.3126 0.1229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.64494299 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403420.27405268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.75564998 PAW double counting = 62132.53029180 -60511.98374682 entropy T*S EENTRO = -0.00271181 eigenvalues EBANDS = -2197.69334766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.97415660 eV energy without entropy = -376.97144480 energy(sigma->0) = -376.97325267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9947 total energy-change (2. order) : 0.6521450E+01 (-0.4495597E+00) number of electron 674.0000013 magnetization 54.9574151 augmentation part 200.8778019 magnetization 39.2553500 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.013376 electrons x Angstroem Tr[quadrupol] -14426.650955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.472609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16808E+01 rms(broyden)= 0.16807E+01 rms(prec ) = 0.18715E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6952 2.0879 0.6381 0.6381 0.5426 0.5426 0.1229 0.2943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17965704 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403316.46751945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.54640002 PAW double counting = 62577.39177983 -60961.75048194 entropy T*S EENTRO = -0.01676246 eigenvalues EBANDS = -2293.38459760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.45270698 eV energy without entropy = -370.43594451 energy(sigma->0) = -370.44711949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) :-0.8530925E+00 (-0.1512518E+00) number of electron 674.0000013 magnetization 53.7414317 augmentation part 200.9130698 magnetization 37.6122566 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.147200 electrons x Angstroem Tr[quadrupol] -14422.757850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000634 eV added-field ion interaction 6.079406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11948E+01 rms(broyden)= 0.11948E+01 rms(prec ) = 0.12362E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6806 2.0677 0.7930 0.7930 0.1229 0.4814 0.4382 0.4382 0.3105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.73104303 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403231.24477236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.45427968 PAW double counting = 62381.70780678 -60763.78169271 entropy T*S EENTRO = -0.00199601 eigenvalues EBANDS = -2387.21928544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.30579947 eV energy without entropy = -371.30380345 energy(sigma->0) = -371.30513413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10284 total energy-change (2. order) :-0.4513623E+01 (-0.1269849E+00) number of electron 674.0000013 magnetization 50.4043247 augmentation part 200.8458975 magnetization 34.3745412 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.196451 electrons x Angstroem Tr[quadrupol] -14420.555733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001129 eV added-field ion interaction 6.355091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12567E+01 rms(broyden)= 0.12566E+01 rms(prec ) = 0.13675E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7343 2.0852 1.1177 1.1177 0.6428 0.4928 0.4928 0.1229 0.3100 0.2272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.00623316 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403195.06213793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.40540418 PAW double counting = 62343.26770387 -60724.31322767 entropy T*S EENTRO = 0.00255592 eigenvalues EBANDS = -2426.17477185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.81942275 eV energy without entropy = -375.82197867 energy(sigma->0) = -375.82027472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11528 total energy-change (2. order) :-0.9836718E+01 (-0.2916859E+00) number of electron 674.0000013 magnetization 48.2503602 augmentation part 200.6269658 magnetization 32.8764834 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.273619 electrons x Angstroem Tr[quadrupol] -14417.975589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002190 eV added-field ion interaction 15.382421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15718E+01 rms(broyden)= 0.15718E+01 rms(prec ) = 0.19323E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7316 2.1298 1.1524 1.1524 0.8287 0.5354 0.5354 0.1229 0.3526 0.2813 0.2248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.03250159 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403157.11712778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75226626 PAW double counting = 62427.83559304 -60807.88581456 entropy T*S EENTRO = -0.00459588 eigenvalues EBANDS = -2478.31778116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.65614090 eV energy without entropy = -385.65154502 energy(sigma->0) = -385.65460894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10626 total energy-change (2. order) :-0.2195545E+01 (-0.1315173E+00) number of electron 674.0000013 magnetization 46.8967546 augmentation part 200.3129858 magnetization 31.3620344 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.378910 electrons x Angstroem Tr[quadrupol] -14418.280599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004200 eV added-field ion interaction 12.257553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11369E+01 rms(broyden)= 0.11368E+01 rms(prec ) = 0.14274E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7224 1.9161 1.6127 0.9408 0.9408 0.5727 0.5727 0.1229 0.4164 0.3027 0.3466 0.2024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.90562413 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403188.31274634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.24313437 PAW double counting = 62477.60917907 -60856.83635169 entropy T*S EENTRO = 0.00151795 eigenvalues EBANDS = -2445.51086112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.85168603 eV energy without entropy = -387.85320399 energy(sigma->0) = -387.85219202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10471 total energy-change (2. order) :-0.2228851E+01 (-0.7667196E-01) number of electron 674.0000013 magnetization 45.3918995 augmentation part 200.1362545 magnetization 30.6308612 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.419939 electrons x Angstroem Tr[quadrupol] -14419.185492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005159 eV added-field ion interaction 8.573074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77967E+00 rms(broyden)= 0.77963E+00 rms(prec ) = 0.87128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7243 2.0108 2.0108 0.8320 0.8320 0.6098 0.6098 0.4599 0.4599 0.1229 0.3042 0.2370 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.22018535 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403213.26733652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.29648790 PAW double counting = 62405.55522550 -60783.83578957 entropy T*S EENTRO = -0.00179737 eigenvalues EBANDS = -2418.09632990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.08053702 eV energy without entropy = -390.07873965 energy(sigma->0) = -390.07993790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10308 total energy-change (2. order) :-0.2660682E+01 (-0.3213749E-01) number of electron 674.0000013 magnetization 43.5324131 augmentation part 200.2336537 magnetization 29.3154851 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.453820 electrons x Angstroem Tr[quadrupol] -14418.994223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006025 eV added-field ion interaction 20.096948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64369E+00 rms(broyden)= 0.64368E+00 rms(prec ) = 0.70008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7326 2.2397 1.8158 0.8937 0.8937 0.7272 0.7272 0.5131 0.5131 0.1229 0.3220 0.2769 0.2769 0.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.74319335 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403192.88075354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.06217594 PAW double counting = 62353.08751959 -60731.37118442 entropy T*S EENTRO = -0.00664093 eigenvalues EBANDS = -2450.42434682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.74121925 eV energy without entropy = -392.73457832 energy(sigma->0) = -392.73900560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10878 total energy-change (2. order) :-0.1820436E+01 (-0.3461956E-01) number of electron 674.0000013 magnetization 40.5393115 augmentation part 200.3534681 magnetization 27.0919799 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.545355 electrons x Angstroem Tr[quadrupol] -14418.468267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008701 eV added-field ion interaction 30.659001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62505E+00 rms(broyden)= 0.62505E+00 rms(prec ) = 0.67509E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7634 2.2176 2.0675 0.9941 0.9941 0.8257 0.8257 0.5515 0.5515 0.4463 0.1229 0.3480 0.2954 0.2464 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.30257128 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403164.32851423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.69236346 PAW double counting = 62335.70819214 -60714.48297286 entropy T*S EENTRO = -0.01292068 eigenvalues EBANDS = -2489.48919243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.56165574 eV energy without entropy = -394.54873506 energy(sigma->0) = -394.55734885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11886 total energy-change (2. order) :-0.2874950E+01 (-0.7380369E-01) number of electron 674.0000013 magnetization 37.5434109 augmentation part 200.4313101 magnetization 25.3148556 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.633898 electrons x Angstroem Tr[quadrupol] -14418.041123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011755 eV added-field ion interaction 35.636714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57930E+00 rms(broyden)= 0.57929E+00 rms(prec ) = 0.59677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7914 2.3530 2.3530 1.2953 1.2953 0.6813 0.6813 0.5660 0.5660 0.5818 0.1229 0.3702 0.2960 0.2012 0.2671 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.27722942 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403146.68039518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.65155585 PAW double counting = 62249.69001219 -60628.14455055 entropy T*S EENTRO = -0.01685349 eigenvalues EBANDS = -2513.26242205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.43660623 eV energy without entropy = -397.41975273 energy(sigma->0) = -397.43098840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11941 total energy-change (2. order) :-0.2970603E+01 (-0.6608255E-01) number of electron 674.0000013 magnetization 33.6097052 augmentation part 200.3960315 magnetization 22.4556446 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.671403 electrons x Angstroem Tr[quadrupol] -14417.904129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013188 eV added-field ion interaction 33.738808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50634E+00 rms(broyden)= 0.50633E+00 rms(prec ) = 0.52472E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8548 2.7833 2.7833 1.5009 1.5009 0.7276 0.7276 0.5508 0.5508 0.6132 0.5377 0.1229 0.3291 0.2947 0.2503 0.1998 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.37789134 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403144.81712137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.47337682 PAW double counting = 62147.41827030 -60525.09994637 entropy T*S EENTRO = -0.01561839 eigenvalues EBANDS = -2514.79287916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.40720925 eV energy without entropy = -400.39159086 energy(sigma->0) = -400.40200312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12506 total energy-change (2. order) :-0.3949096E+01 (-0.1002092E+00) number of electron 674.0000013 magnetization 28.1840358 augmentation part 200.2443485 magnetization 18.3153467 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.635241 electrons x Angstroem Tr[quadrupol] -14418.256667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011805 eV added-field ion interaction 30.026279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47680E+00 rms(broyden)= 0.47679E+00 rms(prec ) = 0.51448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9164 4.4222 2.4032 1.5474 1.5474 0.7595 0.7595 0.5507 0.5507 0.6333 0.6333 0.1229 0.3774 0.3311 0.2912 0.2495 0.1999 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.66674468 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403154.34406648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.43026765 PAW double counting = 62045.43796555 -60422.29360423 entropy T*S EENTRO = -0.01289733 eigenvalues EBANDS = -2503.28953246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.35630504 eV energy without entropy = -404.34340771 energy(sigma->0) = -404.35200593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13088 total energy-change (2. order) :-0.3952606E+01 (-0.1477795E+00) number of electron 674.0000013 magnetization 23.0112841 augmentation part 200.0942285 magnetization 15.3196316 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.524274 electrons x Angstroem Tr[quadrupol] -14418.601535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008041 eV added-field ion interaction 21.652709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48860E+00 rms(broyden)= 0.48858E+00 rms(prec ) = 0.50253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9661 5.6280 2.4504 1.5980 1.5980 0.7934 0.7934 0.5575 0.5575 0.6345 0.6345 0.4871 0.1229 0.3401 0.2927 0.2534 0.2534 0.2017 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.29693869 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403158.87670504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.28514647 PAW double counting = 61950.80749501 -60327.32166167 entropy T*S EENTRO = -0.02590405 eigenvalues EBANDS = -2491.52303784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.30891086 eV energy without entropy = -408.28300681 energy(sigma->0) = -408.30027618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12696 total energy-change (2. order) :-0.2452316E+01 (-0.1026390E+00) number of electron 674.0000013 magnetization 20.8247685 augmentation part 200.0407338 magnetization 15.4082352 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.359757 electrons x Angstroem Tr[quadrupol] -14419.256014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003786 eV added-field ion interaction 11.637968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52233E+00 rms(broyden)= 0.52231E+00 rms(prec ) = 0.52934E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9295 5.7881 2.4673 1.6056 1.6056 0.7982 0.7982 0.5583 0.5583 0.6298 0.6298 0.4625 0.1229 0.3440 0.2928 0.2468 0.2468 0.2022 0.1896 0.1136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.28645283 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403162.89488375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.32141860 PAW double counting = 61852.30868123 -60228.52467454 entropy T*S EENTRO = -0.03014313 eigenvalues EBANDS = -2478.27689530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.76122647 eV energy without entropy = -410.73108333 energy(sigma->0) = -410.75117875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11085 total energy-change (2. order) :-0.4171442E+00 (-0.1591386E-01) number of electron 674.0000013 magnetization 20.9655552 augmentation part 200.0043575 magnetization 16.5825263 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.292982 electrons x Angstroem Tr[quadrupol] -14419.814719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002511 eV added-field ion interaction 8.603682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53494E+00 rms(broyden)= 0.53494E+00 rms(prec ) = 0.53897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8993 5.6564 2.4480 1.5958 1.5958 0.7962 0.7962 0.5585 0.5585 0.6357 0.6357 0.3180 0.5021 0.1229 0.3433 0.2920 0.2563 0.2563 0.2219 0.1983 0.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.25344143 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403169.39589320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.05317854 PAW double counting = 61808.95528197 -60184.95316578 entropy T*S EENTRO = -0.02648092 eigenvalues EBANDS = -2469.11355026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.17837064 eV energy without entropy = -411.15188971 energy(sigma->0) = -411.16954366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10697 total energy-change (2. order) : 0.1121824E+00 (-0.1130551E-02) number of electron 674.0000013 magnetization 22.3705240 augmentation part 200.0078031 magnetization 17.9187969 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.293436 electrons x Angstroem Tr[quadrupol] -14419.726465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002519 eV added-field ion interaction 7.741499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53340E+00 rms(broyden)= 0.53340E+00 rms(prec ) = 0.53796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8931 5.6451 2.4499 1.5850 1.5850 0.7888 0.8019 0.8019 0.5601 0.5601 0.6322 0.6322 0.5396 0.1229 0.3559 0.2907 0.2843 0.2843 0.2450 0.2013 0.2013 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.39125089 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403168.96020811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.15831162 PAW double counting = 61811.43153764 -60187.44524728 entropy T*S EENTRO = -0.02694905 eigenvalues EBANDS = -2468.66370157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.06618827 eV energy without entropy = -411.03923922 energy(sigma->0) = -411.05720526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11047 total energy-change (2. order) : 0.3283154E+00 (-0.3985213E-02) number of electron 674.0000013 magnetization 25.6045317 augmentation part 200.0301097 magnetization 20.3514102 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.336479 electrons x Angstroem Tr[quadrupol] -14419.370191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003312 eV added-field ion interaction 7.873160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52755E+00 rms(broyden)= 0.52755E+00 rms(prec ) = 0.53204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0029 5.9739 2.8081 2.4518 1.5664 1.5664 0.8535 0.8535 0.7310 0.7310 0.5547 0.5547 0.6106 0.6106 0.1229 0.3470 0.3470 0.2941 0.2572 0.2474 0.2014 0.1919 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.52211853 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403165.63498766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.44272592 PAW double counting = 61816.29627764 -60192.30075661 entropy T*S EENTRO = -0.03089704 eigenvalues EBANDS = -2472.08117125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.73787289 eV energy without entropy = -410.70697585 energy(sigma->0) = -410.72757388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13936 total energy-change (2. order) : 0.2603880E+00 (-0.1653738E-01) number of electron 674.0000013 magnetization 30.2160234 augmentation part 200.0175554 magnetization 23.1848799 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.442239 electrons x Angstroem Tr[quadrupol] -14418.651349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005722 eV added-field ion interaction 11.667273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59598E+00 rms(broyden)= 0.59597E+00 rms(prec ) = 0.61118E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0666 6.1294 4.7317 2.4705 1.5353 1.5353 0.9475 0.9475 0.7145 0.7145 0.5525 0.5525 0.6118 0.6118 0.1229 0.3648 0.3368 0.2815 0.2815 0.2617 0.2472 0.2011 0.1931 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.31382249 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403156.76632626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.83727157 PAW double counting = 61817.00549273 -60193.03506993 entropy T*S EENTRO = -0.02761357 eigenvalues EBANDS = -2484.85387950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.47748489 eV energy without entropy = -410.44987132 energy(sigma->0) = -410.46828037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13903 total energy-change (2. order) : 0.9069516E+00 (-0.1603932E-01) number of electron 674.0000013 magnetization 30.2540216 augmentation part 200.0250993 magnetization 21.0725758 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.567325 electrons x Angstroem Tr[quadrupol] -14417.334797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009416 eV added-field ion interaction 16.659991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65337E+00 rms(broyden)= 0.65336E+00 rms(prec ) = 0.67659E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0299 6.1002 4.9134 2.4720 1.5307 1.5307 0.9474 0.9474 0.7105 0.7105 0.5521 0.5521 0.6127 0.6127 0.1229 0.3617 0.3362 0.2852 0.2662 0.2662 0.2477 0.2010 0.1933 0.1868 0.0589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.30284625 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403138.96530559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.07032326 PAW double counting = 61818.42385571 -60194.37825354 entropy T*S EENTRO = -0.00840053 eigenvalues EBANDS = -2508.06441641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.57053327 eV energy without entropy = -409.56213274 energy(sigma->0) = -409.56773309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10369 total energy-change (2. order) :-0.2527981E+00 (-0.3313727E-03) number of electron 674.0000013 magnetization 28.1961831 augmentation part 200.0250561 magnetization 19.0011678 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.568184 electrons x Angstroem Tr[quadrupol] -14417.322411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009444 eV added-field ion interaction 16.685224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65489E+00 rms(broyden)= 0.65489E+00 rms(prec ) = 0.67813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9882 6.2999 4.1078 2.4720 1.5511 1.5511 0.9528 0.9528 0.7193 0.7193 0.5522 0.5522 0.6131 0.6131 0.3528 0.1229 0.3863 0.3219 0.3219 0.3029 0.2579 0.2475 0.2011 0.1934 0.1866 0.1539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.32805043 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403138.80088193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.82057808 PAW double counting = 61818.53065999 -60194.47196989 entropy T*S EENTRO = -0.00846666 eigenvalues EBANDS = -2508.27011900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.82333139 eV energy without entropy = -409.81486474 energy(sigma->0) = -409.82050917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12672 total energy-change (2. order) :-0.4237963E+00 (-0.3038820E-02) number of electron 674.0000013 magnetization 24.1288515 augmentation part 199.9994141 magnetization 15.7224874 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.511006 electrons x Angstroem Tr[quadrupol] -14418.219799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007639 eV added-field ion interaction 15.006139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65928E+00 rms(broyden)= 0.65928E+00 rms(prec ) = 0.68886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0110 7.5323 2.4934 2.0633 2.0633 1.5936 1.5936 0.9937 0.9937 0.7281 0.7281 0.5521 0.5521 0.5972 0.5972 0.4383 0.4383 0.1229 0.3303 0.3303 0.2947 0.2524 0.2478 0.2012 0.1933 0.1853 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.65077047 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403152.19458965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.31264401 PAW double counting = 61790.63603278 -60166.49296805 entropy T*S EENTRO = -0.01498713 eigenvalues EBANDS = -2493.19284768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.24712765 eV energy without entropy = -410.23214052 energy(sigma->0) = -410.24213194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14836 total energy-change (2. order) :-0.2236045E+00 (-0.9775614E-02) number of electron 674.0000013 magnetization 17.7176509 augmentation part 199.9605167 magnetization 11.1971469 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.401164 electrons x Angstroem Tr[quadrupol] -14419.667815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004708 eV added-field ion interaction 11.780531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72886E+00 rms(broyden)= 0.72886E+00 rms(prec ) = 0.76381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0290 8.1434 2.3311 2.3311 2.5165 1.6152 1.6152 1.0116 1.0116 0.7320 0.7320 0.5523 0.5523 0.5934 0.5934 0.4450 0.4450 0.1229 0.3326 0.3326 0.2934 0.2487 0.2487 0.2440 0.2012 0.1929 0.1864 0.1571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.42809385 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403171.70917723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.98541045 PAW double counting = 61725.37214596 -60101.04509450 entropy T*S EENTRO = -0.03067662 eigenvalues EBANDS = -2470.52025170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.47073220 eV energy without entropy = -410.44005558 energy(sigma->0) = -410.46050666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15863 total energy-change (2. order) : 0.1295856E+00 (-0.1748345E-01) number of electron 674.0000013 magnetization 14.7034814 augmentation part 199.9038412 magnetization 11.3733593 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.240667 electrons x Angstroem Tr[quadrupol] -14421.309816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001694 eV added-field ion interaction 2.759060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82781E+00 rms(broyden)= 0.82780E+00 rms(prec ) = 0.84778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9910 8.1212 2.5148 2.3119 2.3119 1.6151 1.6151 1.0116 1.0116 0.7321 0.7321 0.5523 0.5523 0.5930 0.5930 0.4469 0.4469 0.1229 0.3326 0.3326 0.2934 0.2495 0.2495 0.2443 0.2012 0.1930 0.1863 0.1574 0.0223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.40963620 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403195.43603479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.94526153 PAW double counting = 61638.50283386 -60014.01349510 entropy T*S EENTRO = -0.00966964 eigenvalues EBANDS = -2437.78849628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.34114663 eV energy without entropy = -410.33147699 energy(sigma->0) = -410.33792342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13922 total energy-change (2. order) : 0.9770998E+00 (-0.4649319E-02) number of electron 674.0000013 magnetization 10.7288593 augmentation part 199.8917084 magnetization 8.4463016 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.197528 electrons x Angstroem Tr[quadrupol] -14422.073797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001141 eV added-field ion interaction 1.675154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82493E+00 rms(broyden)= 0.82493E+00 rms(prec ) = 0.84699E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0423 9.1109 2.6476 2.6476 2.4594 1.6280 1.6280 0.9672 0.9672 0.7208 0.7208 0.5516 0.5516 0.5982 0.5982 0.4793 0.4793 0.4471 0.4471 0.1229 0.3344 0.3344 0.2948 0.2536 0.2536 0.2441 0.2012 0.1929 0.1858 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.32628381 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403204.20594700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.88606057 PAW double counting = 61585.53677979 -59960.96529514 entropy T*S EENTRO = 0.00679032 eigenvalues EBANDS = -2427.99753674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.36404681 eV energy without entropy = -409.37083713 energy(sigma->0) = -409.36631025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14388 total energy-change (2. order) :-0.1380199E+00 (-0.8026404E-02) number of electron 674.0000013 magnetization 7.9332307 augmentation part 199.9039600 magnetization 6.4566028 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.140759 electrons x Angstroem Tr[quadrupol] -14423.006033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000580 eV added-field ion interaction 1.193721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70942E+00 rms(broyden)= 0.70942E+00 rms(prec ) = 0.72973E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0708 10.2140 2.6526 2.6526 2.3353 1.6865 1.6865 0.9304 0.9304 0.7087 0.7087 0.7253 0.7253 0.5517 0.5517 0.5980 0.5980 0.5005 0.5005 0.1229 0.3374 0.3374 0.2974 0.2974 0.2577 0.2479 0.2300 0.2012 0.1929 0.1857 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.84541199 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403212.54955105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.73583704 PAW double counting = 61555.18107588 -59930.76254711 entropy T*S EENTRO = 0.01748191 eigenvalues EBANDS = -2419.01859296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.50206671 eV energy without entropy = -409.51954862 energy(sigma->0) = -409.50789401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15408 total energy-change (2. order) :-0.1369637E+01 (-0.1332851E-01) number of electron 674.0000013 magnetization 7.6679510 augmentation part 199.9387139 magnetization 6.5280668 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.050620 electrons x Angstroem Tr[quadrupol] -14423.767315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction 0.278257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55940E+00 rms(broyden)= 0.55940E+00 rms(prec ) = 0.57496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1240 11.8429 2.7366 2.7366 2.2324 1.7948 1.7948 0.8640 0.8640 0.9618 0.9618 0.7275 0.7275 0.5541 0.5541 0.6498 0.5976 0.5418 0.5418 0.3920 0.1229 0.3303 0.3303 0.2973 0.2647 0.2513 0.2452 0.2012 0.1930 0.1858 0.1858 0.1586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.93045274 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403216.97735659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.44749924 PAW double counting = 61606.99070927 -59983.08245175 entropy T*S EENTRO = 0.01344078 eigenvalues EBANDS = -2413.24281487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.87170360 eV energy without entropy = -410.88514438 energy(sigma->0) = -410.87618386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15846 total energy-change (2. order) :-0.1583043E+01 (-0.1468181E-01) number of electron 674.0000013 magnetization 6.0292669 augmentation part 199.9600487 magnetization 4.9168928 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.036390 electrons x Angstroem Tr[quadrupol] -14424.271737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction -0.200038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46063E+00 rms(broyden)= 0.46062E+00 rms(prec ) = 0.47029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2035 14.5364 2.8124 2.8124 2.1017 1.9102 1.9102 0.8938 0.8938 1.0772 1.0772 0.7427 0.7427 0.5560 0.5560 0.6309 0.6309 0.5377 0.5377 0.4795 0.1229 0.3365 0.3308 0.3308 0.2964 0.2549 0.2497 0.2391 0.2012 0.1929 0.1857 0.1584 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.45219438 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403217.71212210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95230204 PAW double counting = 61677.97398926 -60054.47818337 entropy T*S EENTRO = 0.01308857 eigenvalues EBANDS = -2411.70483320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.45474683 eV energy without entropy = -412.46783540 energy(sigma->0) = -412.45910969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14274 total energy-change (2. order) :-0.8705145E+00 (-0.6571974E-02) number of electron 674.0000013 magnetization 4.9852712 augmentation part 199.9886332 magnetization 4.0564422 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.094743 electrons x Angstroem Tr[quadrupol] -14425.362907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000263 eV added-field ion interaction -4.478274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36934E+00 rms(broyden)= 0.36934E+00 rms(prec ) = 0.38750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2523 16.6607 2.7590 2.7590 2.0363 2.0363 1.7652 1.2246 1.2246 0.8928 0.8928 0.7671 0.7671 0.6618 0.6618 0.5539 0.5539 0.5494 0.5494 0.5366 0.4349 0.1229 0.3377 0.3377 0.2942 0.2942 0.2561 0.2476 0.2368 0.2012 0.1930 0.1857 0.1584 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.17373402 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403223.21876231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.98735544 PAW double counting = 61711.26187297 -60088.33020570 entropy T*S EENTRO = 0.01044569 eigenvalues EBANDS = -2401.25851905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.32526137 eV energy without entropy = -413.33570706 energy(sigma->0) = -413.32874326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12324 total energy-change (2. order) :-0.2588536E+00 (-0.2122255E-02) number of electron 674.0000013 magnetization 4.1988052 augmentation part 200.0221700 magnetization 3.4491083 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.102615 electrons x Angstroem Tr[quadrupol] -14425.574429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000308 eV added-field ion interaction -6.993481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30567E+00 rms(broyden)= 0.30567E+00 rms(prec ) = 0.31877E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2954 18.6440 2.6259 2.6259 2.2641 2.2641 1.5580 1.3482 1.3482 0.8783 0.8783 0.7864 0.7864 0.7113 0.7113 0.5523 0.5523 0.6260 0.5425 0.5425 0.4689 0.1229 0.3372 0.3312 0.3312 0.2984 0.2691 0.2537 0.2466 0.2298 0.2012 0.1930 0.1857 0.1584 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.65848172 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403220.06875048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56960323 PAW double counting = 61740.74009837 -60118.36765135 entropy T*S EENTRO = 0.00899513 eigenvalues EBANDS = -2401.17370915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.58411494 eV energy without entropy = -413.59311008 energy(sigma->0) = -413.58711332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12112 total energy-change (2. order) :-0.2810049E+00 (-0.1736495E-02) number of electron 674.0000013 magnetization 3.3691840 augmentation part 200.0589508 magnetization 2.7395514 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.131709 electrons x Angstroem Tr[quadrupol] -14425.612911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000507 eV added-field ion interaction -9.762315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25950E+00 rms(broyden)= 0.25950E+00 rms(prec ) = 0.27089E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3145 20.0097 2.5053 2.5053 2.4022 2.4022 1.5806 1.4143 1.4143 0.8694 0.8694 0.7994 0.7994 0.7594 0.7594 0.6484 0.5524 0.5524 0.5347 0.5347 0.4762 0.3991 0.1229 0.3357 0.3357 0.2974 0.2974 0.2555 0.2475 0.2348 0.2012 0.1929 0.1584 0.1861 0.1836 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.88944796 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403212.22204824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16232491 PAW double counting = 61771.93691224 -60149.99221651 entropy T*S EENTRO = 0.00614077 eigenvalues EBANDS = -2405.69449854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.86511982 eV energy without entropy = -413.87126060 energy(sigma->0) = -413.86716675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11155 total energy-change (2. order) :-0.2122094E+00 (-0.1000520E-02) number of electron 674.0000013 magnetization 2.3096113 augmentation part 200.0726574 magnetization 1.8366206 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.153930 electrons x Angstroem Tr[quadrupol] -14425.648951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000693 eV added-field ion interaction -11.868540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19584E+00 rms(broyden)= 0.19584E+00 rms(prec ) = 0.20308E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 21.4266 2.3826 2.3826 2.4905 2.4905 1.6335 1.5784 1.5784 0.8587 0.8587 0.9151 0.9151 0.7387 0.7387 0.5536 0.5536 0.5274 0.5274 0.5814 0.5814 0.5352 0.1229 0.3332 0.3332 0.3338 0.2971 0.2737 0.2548 0.2470 0.2384 0.2012 0.1930 0.1857 0.1584 0.1735 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.78303751 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403206.37510613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.86272724 PAW double counting = 61787.29985803 -60165.55619299 entropy T*S EENTRO = 0.00433958 eigenvalues EBANDS = -2409.14481001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.07732919 eV energy without entropy = -414.08166877 energy(sigma->0) = -414.07877572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10893 total energy-change (2. order) :-0.2651136E+00 (-0.8232923E-03) number of electron 674.0000013 magnetization 1.4547350 augmentation part 200.0870243 magnetization 1.2009406 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.147587 electrons x Angstroem Tr[quadrupol] -14425.644796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000637 eV added-field ion interaction -10.939147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17021E+00 rms(broyden)= 0.17021E+00 rms(prec ) = 0.18815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3518 22.1771 2.7180 2.7180 2.3262 2.3262 1.6361 1.5727 1.5727 0.8551 0.8551 0.9654 0.9654 0.7493 0.7493 0.5541 0.5541 0.6363 0.6363 0.5237 0.5237 0.5482 0.1229 0.3688 0.3309 0.3309 0.2996 0.2996 0.2843 0.2545 0.2476 0.2340 0.2012 0.1930 0.1857 0.1584 0.1728 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.71248713 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403196.33020769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52340766 PAW double counting = 61797.09201038 -60175.46843375 entropy T*S EENTRO = 0.00216340 eigenvalues EBANDS = -2419.92268754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34244283 eV energy without entropy = -414.34460623 energy(sigma->0) = -414.34316396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10941 total energy-change (2. order) :-0.1793414E+00 (-0.7262658E-03) number of electron 674.0000013 magnetization 0.9868413 augmentation part 200.1053918 magnetization 0.9067966 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.130987 electrons x Angstroem Tr[quadrupol] -14425.377872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000502 eV added-field ion interaction -9.317939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13497E+00 rms(broyden)= 0.13497E+00 rms(prec ) = 0.15320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 22.6585 2.9591 2.9591 2.3234 2.3234 1.7596 1.5763 1.5763 0.8555 0.8555 0.9534 0.9534 0.7649 0.7649 0.7079 0.7079 0.5536 0.5536 0.6153 0.5282 0.5282 0.1229 0.4018 0.3611 0.3478 0.3478 0.3107 0.2973 0.2635 0.2538 0.2473 0.2371 0.2012 0.1930 0.1857 0.1584 0.1725 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.33382955 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403182.28621689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26483871 PAW double counting = 61817.12168816 -60195.65900324 entropy T*S EENTRO = 0.00076334 eigenvalues EBANDS = -2435.34650145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.52178423 eV energy without entropy = -414.52254757 energy(sigma->0) = -414.52203868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11650 total energy-change (2. order) :-0.2836725E+00 (-0.1064358E-02) number of electron 674.0000013 magnetization 1.0470942 augmentation part 200.1282138 magnetization 1.0523970 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.116460 electrons x Angstroem Tr[quadrupol] -14424.770482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000397 eV added-field ion interaction -4.809842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84316E-01 rms(broyden)= 0.84314E-01 rms(prec ) = 0.89463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3725 22.9544 3.1348 3.1348 2.3258 2.3258 2.0027 1.6454 1.6454 0.8573 0.8573 1.0422 1.0422 0.7620 0.7620 0.7442 0.7442 0.6542 0.5533 0.5533 0.5370 0.5370 0.4616 0.4616 0.1229 0.3400 0.3400 0.3332 0.2970 0.2846 0.2567 0.2525 0.2474 0.2346 0.2012 0.1930 0.1857 0.1584 0.1725 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.84203193 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403157.63364375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88476789 PAW double counting = 61847.38544928 -60226.05882848 entropy T*S EENTRO = 0.00034908 eigenvalues EBANDS = -2464.27440027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80545674 eV energy without entropy = -414.80580583 energy(sigma->0) = -414.80557310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11794 total energy-change (2. order) :-0.2641515E+00 (-0.1091522E-02) number of electron 674.0000013 magnetization 1.1878737 augmentation part 200.1510340 magnetization 1.1663734 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.036675 electrons x Angstroem Tr[quadrupol] -14423.541064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction -1.733553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68971E-01 rms(broyden)= 0.68967E-01 rms(prec ) = 0.80413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3655 23.0574 3.3375 3.3375 2.3199 2.3199 2.0530 1.6123 1.6123 1.1038 1.1038 0.8578 0.8578 0.7583 0.7583 0.7525 0.7525 0.5534 0.5534 0.6099 0.6099 0.5291 0.5291 0.4948 0.1229 0.3772 0.3342 0.3342 0.3195 0.2961 0.2922 0.2550 0.2513 0.2463 0.2366 0.2012 0.1930 0.1857 0.1584 0.1725 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.91867878 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403126.07304072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53016774 PAW double counting = 61868.45935267 -60247.14648708 entropy T*S EENTRO = 0.00053885 eigenvalues EBANDS = -2498.80763607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06960825 eV energy without entropy = -415.07014710 energy(sigma->0) = -415.06978787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11557 total energy-change (2. order) :-0.7030066E-01 (-0.8242845E-03) number of electron 674.0000013 magnetization 0.9151342 augmentation part 200.1711725 magnetization 0.8439674 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.033813 electrons x Angstroem Tr[quadrupol] -14422.418104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 1.699162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55468E-01 rms(broyden)= 0.55465E-01 rms(prec ) = 0.62086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 23.3980 3.4282 3.4282 2.3254 2.3254 2.0495 1.6404 1.6404 0.8577 0.8577 1.1008 1.1008 0.8172 0.8172 0.7522 0.7522 0.5536 0.5536 0.6607 0.6266 0.6266 0.5256 0.5256 0.4482 0.1229 0.3330 0.3330 0.3413 0.3230 0.2955 0.2784 0.2550 0.2504 0.2466 0.2351 0.2012 0.1930 0.1857 0.1584 0.1725 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.35139986 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403098.20294480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37511911 PAW double counting = 61882.04942566 -60260.79504799 entropy T*S EENTRO = 0.00014981 eigenvalues EBANDS = -2529.96682814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13990891 eV energy without entropy = -415.14005872 energy(sigma->0) = -415.13995885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10765 total energy-change (2. order) :-0.5240545E-01 (-0.3062347E-03) number of electron 674.0000013 magnetization -0.1717698 augmentation part 200.1811553 magnetization -0.2046712 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.060865 electrons x Angstroem Tr[quadrupol] -14421.812669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction 2.876944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41531E-01 rms(broyden)= 0.41529E-01 rms(prec ) = 0.42678E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3984 24.0467 3.7620 3.7620 2.3402 2.3402 2.3936 1.6650 1.6650 1.2369 1.2369 0.8573 0.8573 0.8891 0.8891 0.7563 0.7563 0.7763 0.6817 0.6817 0.5535 0.5535 0.5341 0.5341 0.4945 0.1229 0.3625 0.3487 0.3487 0.3399 0.3043 0.2980 0.2791 0.2551 0.2494 0.2465 0.2356 0.2012 0.1930 0.1857 0.1584 0.1725 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.52910679 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403083.76040989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27469352 PAW double counting = 61882.70799521 -60261.49442265 entropy T*S EENTRO = -0.00018980 eigenvalues EBANDS = -2545.49790511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.19231435 eV energy without entropy = -415.19212455 energy(sigma->0) = -415.19225109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12722 total energy-change (2. order) :-0.6668954E-01 (-0.1372978E-02) number of electron 674.0000013 magnetization -0.2058433 augmentation part 200.2049559 magnetization -0.0530988 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.135718 electrons x Angstroem Tr[quadrupol] -14420.322759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000539 eV added-field ion interaction 5.200260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48145E-01 rms(broyden)= 0.48142E-01 rms(prec ) = 0.50110E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4036 23.9805 4.8399 3.4415 2.6039 2.3358 2.3358 1.5851 1.5851 1.3361 1.3361 0.8573 0.8573 1.0602 0.8586 0.8586 0.7522 0.7522 0.6504 0.6504 0.5535 0.5535 0.5896 0.5313 0.5313 0.4732 0.1229 0.3768 0.3396 0.3396 0.3326 0.2991 0.2951 0.2750 0.2552 0.2493 0.2463 0.2354 0.2012 0.1930 0.1857 0.1584 0.1725 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.85199225 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403048.91005190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10957748 PAW double counting = 61878.68237086 -60257.47782569 entropy T*S EENTRO = 0.00034962 eigenvalues EBANDS = -2582.56423409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.25900390 eV energy without entropy = -415.25935352 energy(sigma->0) = -415.25912044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11495 total energy-change (2. order) :-0.4417474E-01 (-0.5088963E-03) number of electron 674.0000013 magnetization 0.0440286 augmentation part 200.2116571 magnetization 0.1778835 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.177285 electrons x Angstroem Tr[quadrupol] -14419.314461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000919 eV added-field ion interaction 4.677175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48274E-01 rms(broyden)= 0.48273E-01 rms(prec ) = 0.50148E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4253 23.8215 6.6926 2.8285 2.8285 2.3319 2.3319 1.9777 1.5392 1.5392 1.1567 1.1567 0.8573 0.8573 0.9098 0.9098 0.7545 0.7545 0.7135 0.7135 0.5535 0.5535 0.5908 0.5322 0.5322 0.4861 0.4062 0.1229 0.3358 0.3358 0.3379 0.3213 0.2960 0.2960 0.2726 0.2549 0.2494 0.2463 0.2354 0.2012 0.1930 0.1857 0.1584 0.1725 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.32852681 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403029.32725007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02542122 PAW double counting = 61891.12399090 -60269.95388421 entropy T*S EENTRO = 0.00027664 eigenvalues EBANDS = -2601.54907752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30317864 eV energy without entropy = -415.30345528 energy(sigma->0) = -415.30327085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11749 total energy-change (2. order) :-0.7612725E-01 (-0.5898583E-03) number of electron 674.0000013 magnetization -0.1463996 augmentation part 200.2092453 magnetization -0.0941603 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.197742 electrons x Angstroem Tr[quadrupol] -14418.501262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001144 eV added-field ion interaction 4.036904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45638E-01 rms(broyden)= 0.45638E-01 rms(prec ) = 0.47945E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4283 23.9624 5.6259 3.0139 2.3809 2.3809 2.0114 1.5921 1.5921 0.8396 0.8396 0.9050 0.9050 0.9415 0.8794 0.8794 0.6271 0.6271 0.6392 0.5302 0.5302 0.5086 0.5086 0.3528 0.3528 0.3521 0.3030 0.1608 0.1668 0.1668 0.1746 0.1931 0.1931 0.2029 0.2815 0.2368 0.2673 0.2471 0.2471 0.2562 0.2562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.68803050 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403015.46300382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93299816 PAW double counting = 61903.87510238 -60282.72715662 entropy T*S EENTRO = -0.00004565 eigenvalues EBANDS = -2614.73404841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37930588 eV energy without entropy = -415.37926023 energy(sigma->0) = -415.37929067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11437 total energy-change (2. order) :-0.1632891E-01 (-0.3575925E-03) number of electron 674.0000013 magnetization -0.0303965 augmentation part 200.1902819 magnetization 0.0500840 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.141872 electrons x Angstroem Tr[quadrupol] -14419.083082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000589 eV added-field ion interaction 3.319608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30788E-01 rms(broyden)= 0.30784E-01 rms(prec ) = 0.32826E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4287 23.6606 6.7097 3.0151 2.3531 2.3531 1.9755 1.5408 1.5408 0.8509 0.8509 1.1876 0.9514 0.9514 0.8843 0.8282 0.8282 0.6240 0.6240 0.5391 0.5391 0.4986 0.4986 0.4072 0.3499 0.3420 0.3420 0.2993 0.1606 0.1680 0.1680 0.1750 0.1964 0.1964 0.2045 0.2779 0.2384 0.2454 0.2454 0.2572 0.2495 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.97129048 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403031.22889445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97491779 PAW double counting = 61885.26853524 -60264.02130809 entropy T*S EENTRO = 0.00045817 eigenvalues EBANDS = -2598.40945153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39563480 eV energy without entropy = -415.39609297 energy(sigma->0) = -415.39578752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10772 total energy-change (2. order) :-0.3578229E-01 (-0.1445557E-03) number of electron 674.0000013 magnetization 0.2907950 augmentation part 200.1841435 magnetization 0.3332820 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.143209 electrons x Angstroem Tr[quadrupol] -14418.906376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000600 eV added-field ion interaction 3.350900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23999E-01 rms(broyden)= 0.23998E-01 rms(prec ) = 0.24677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4419 23.0478 8.1678 3.0159 2.2990 2.2990 1.9535 1.9535 1.4343 1.4343 0.8632 0.8632 0.9678 0.9678 0.9114 0.8504 0.8504 0.6778 0.6778 0.5685 0.5685 0.5701 0.5131 0.4266 0.1251 0.3499 0.3417 0.3417 0.3288 0.2988 0.2988 0.1610 0.1680 0.1729 0.1829 0.1916 0.2015 0.2755 0.2595 0.2365 0.2487 0.2487 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.00257091 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403028.90475467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94695239 PAW double counting = 61890.26016507 -60269.01204609 entropy T*S EENTRO = 0.00035430 eigenvalues EBANDS = -2600.77347659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.43141709 eV energy without entropy = -415.43177139 energy(sigma->0) = -415.43153519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.3934394E-01 (-0.1849640E-03) number of electron 674.0000013 magnetization 0.4005712 augmentation part 200.1781596 magnetization 0.3635392 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.137964 electrons x Angstroem Tr[quadrupol] -14418.789869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000557 eV added-field ion interaction 4.051445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20443E-01 rms(broyden)= 0.20443E-01 rms(prec ) = 0.21242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4407 22.9018 8.8573 3.0017 2.3107 2.3107 2.1624 1.6849 1.6849 0.8619 0.8619 1.2029 1.2029 1.0235 1.0235 0.8710 0.8710 0.6971 0.6971 0.5606 0.5606 0.5807 0.4832 0.4359 0.4268 0.1391 0.3514 0.3514 0.3499 0.3178 0.1602 0.1677 0.1728 0.1908 0.1908 0.2010 0.2862 0.2862 0.2751 0.2379 0.2574 0.2473 0.2473 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.70315952 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403027.40815302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91904976 PAW double counting = 61896.02627105 -60274.77877026 entropy T*S EENTRO = 0.00019630 eigenvalues EBANDS = -2602.98133195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47076102 eV energy without entropy = -415.47095732 energy(sigma->0) = -415.47082646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.4219202E-01 (-0.7730587E-04) number of electron 674.0000013 magnetization 0.2226363 augmentation part 200.1794774 magnetization 0.1555197 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.130712 electrons x Angstroem Tr[quadrupol] -14418.738134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000500 eV added-field ion interaction 4.228477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20894E-01 rms(broyden)= 0.20894E-01 rms(prec ) = 0.21885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 23.1589 9.7581 2.3008 2.3008 2.7253 2.7253 1.9787 1.9787 1.2597 1.2597 0.8755 0.8755 1.0191 1.0191 0.8573 0.8573 0.7555 0.6635 0.6635 0.5512 0.5512 0.5737 0.5355 0.4276 0.3896 0.3434 0.3434 0.3477 0.1472 0.1580 0.1675 0.1728 0.1933 0.1933 0.2006 0.3059 0.2870 0.2870 0.2727 0.2369 0.2571 0.2478 0.2478 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.88024794 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403026.50220075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87883409 PAW double counting = 61895.04676569 -60273.79915189 entropy T*S EENTRO = 0.00026663 eigenvalues EBANDS = -2604.06653234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51295305 eV energy without entropy = -415.51321968 energy(sigma->0) = -415.51304192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.6800037E-01 (-0.8538822E-04) number of electron 674.0000013 magnetization 0.1238233 augmentation part 200.1830446 magnetization 0.0876295 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.122335 electrons x Angstroem Tr[quadrupol] -14418.694191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000438 eV added-field ion interaction 3.957463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14679E-01 rms(broyden)= 0.14679E-01 rms(prec ) = 0.15598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2350 14.0977 8.5003 2.8041 2.2443 2.2443 2.0261 1.9287 0.8876 0.8876 1.0264 1.0264 1.0764 0.8935 0.8935 0.7108 0.7108 0.5595 0.5595 0.5594 0.4433 0.4433 0.4171 0.1265 0.3866 0.3485 0.1601 0.1674 0.1728 0.1874 0.1932 0.3286 0.3093 0.3093 0.2894 0.2742 0.2271 0.2357 0.2498 0.2498 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.60929626 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403025.54296742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80783902 PAW double counting = 61889.53650287 -60268.28104064 entropy T*S EENTRO = 0.00023214 eigenvalues EBANDS = -2604.75963325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58095342 eV energy without entropy = -415.58118556 energy(sigma->0) = -415.58103080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10503 total energy-change (2. order) :-0.1409950E-01 (-0.1891804E-04) number of electron 674.0000013 magnetization 0.1203105 augmentation part 200.1831314 magnetization 0.1028859 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.118443 electrons x Angstroem Tr[quadrupol] -14418.730661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000410 eV added-field ion interaction 4.184962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10991E-01 rms(broyden)= 0.10990E-01 rms(prec ) = 0.12319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2393 14.0016 9.2017 2.9647 2.2181 2.2181 2.0993 1.8968 0.9038 0.9038 1.0646 1.0646 1.0349 0.9339 0.9339 0.7232 0.7232 0.6248 0.6248 0.5573 0.4279 0.4279 0.4203 0.4203 0.1273 0.3631 0.3407 0.3209 0.3209 0.1592 0.3057 0.1674 0.1728 0.1871 0.1935 0.2843 0.2733 0.2273 0.2353 0.2494 0.2494 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.83682294 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403026.48783946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79921324 PAW double counting = 61885.58548085 -60264.31881062 entropy T*S EENTRO = 0.00025856 eigenvalues EBANDS = -2604.05899602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.59505292 eV energy without entropy = -415.59531148 energy(sigma->0) = -415.59513910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9751 total energy-change (2. order) :-0.1608194E-01 (-0.1356934E-04) number of electron 674.0000013 magnetization 0.0704557 augmentation part 200.1804371 magnetization 0.0517051 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.114215 electrons x Angstroem Tr[quadrupol] -14418.742944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000382 eV added-field ion interaction 4.035559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84646E-02 rms(broyden)= 0.84644E-02 rms(prec ) = 0.94664E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 14.2712 9.9963 3.1766 2.1825 2.1825 2.1425 1.8952 0.9082 0.9082 1.1689 1.1689 1.1288 0.9689 0.9689 0.7627 0.7627 0.6739 0.6739 0.5704 0.5056 0.4398 0.4398 0.4162 0.1273 0.3850 0.3566 0.1590 0.3354 0.1674 0.1728 0.3183 0.3061 0.2963 0.1872 0.1935 0.2269 0.2745 0.2641 0.2353 0.2494 0.2494 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.68744835 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403027.29149038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78814414 PAW double counting = 61885.57046237 -60264.30021371 entropy T*S EENTRO = 0.00022097 eigenvalues EBANDS = -2603.11452418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61113486 eV energy without entropy = -415.61135583 energy(sigma->0) = -415.61120852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9709 total energy-change (2. order) :-0.8795424E-02 (-0.1049073E-04) number of electron 674.0000013 magnetization -0.0010024 augmentation part 200.1792709 magnetization -0.0111734 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.109789 electrons x Angstroem Tr[quadrupol] -14418.756607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000353 eV added-field ion interaction 3.551631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55938E-02 rms(broyden)= 0.55935E-02 rms(prec ) = 0.60792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2755 14.6862 10.1658 3.5969 2.2106 2.2106 2.1956 1.9010 1.4687 0.8814 0.8814 1.1126 1.1126 0.9900 0.9900 0.7770 0.7770 0.6564 0.6317 0.6317 0.5374 0.4480 0.4480 0.1271 0.4237 0.3953 0.3953 0.3507 0.1591 0.1674 0.1728 0.1874 0.3217 0.3078 0.3078 0.2936 0.1935 0.2259 0.2744 0.2354 0.2534 0.2474 0.2474 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.20354934 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403028.25263932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78254164 PAW double counting = 61884.46829549 -60263.19558573 entropy T*S EENTRO = 0.00020930 eigenvalues EBANDS = -2601.67511859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61993028 eV energy without entropy = -415.62013958 energy(sigma->0) = -415.62000005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8870 total energy-change (2. order) :-0.3552852E-02 (-0.6301724E-05) number of electron 674.0000013 magnetization -0.0141173 augmentation part 200.1793369 magnetization -0.0106480 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.104542 electrons x Angstroem Tr[quadrupol] -14418.811643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000320 eV added-field ion interaction 3.381867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26483E-02 rms(broyden)= 0.26478E-02 rms(prec ) = 0.30270E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2928 14.6691 10.5100 4.0762 2.2134 2.2134 2.1600 2.1600 1.6757 0.8766 0.8766 1.0933 1.0933 1.0090 1.0090 0.8614 0.7754 0.7754 0.6691 0.6263 0.6263 0.5394 0.4417 0.4417 0.4167 0.4167 0.1272 0.3559 0.3468 0.1594 0.1675 0.1728 0.1867 0.1939 0.3135 0.3135 0.3062 0.2882 0.2241 0.2744 0.2353 0.2507 0.2507 0.2445 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.03381775 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403029.56880879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78113122 PAW double counting = 61882.63173677 -60261.36005072 entropy T*S EENTRO = 0.00019797 eigenvalues EBANDS = -2600.19032492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62348314 eV energy without entropy = -415.62368110 energy(sigma->0) = -415.62354913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7670 total energy-change (2. order) :-0.1405018E-02 (-0.3018663E-05) number of electron 674.0000013 magnetization -0.0046731 augmentation part 200.1793759 magnetization 0.0006053 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.100038 electrons x Angstroem Tr[quadrupol] -14419.037551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000293 eV added-field ion interaction 6.817897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27647E-02 rms(broyden)= 0.27643E-02 rms(prec ) = 0.37198E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1804 9.4046 8.9210 3.8516 2.2212 2.2212 2.1375 1.9238 1.7484 0.9458 0.9458 1.1122 1.1122 0.8753 0.7521 0.7521 0.7045 0.6173 0.6173 0.5041 0.1180 0.4044 0.4044 0.4513 0.4177 0.3954 0.1598 0.1678 0.1820 0.1724 0.2135 0.3313 0.3123 0.3123 0.2887 0.2784 0.2674 0.2366 0.2497 0.2415 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.46987492 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403030.70099136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78190880 PAW double counting = 61881.45280741 -60260.18162477 entropy T*S EENTRO = 0.00018483 eigenvalues EBANDS = -2602.49586556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62488815 eV energy without entropy = -415.62507298 energy(sigma->0) = -415.62494976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6749 total energy-change (2. order) :-0.5565338E-03 (-0.1425564E-05) number of electron 674.0000013 magnetization 0.0065600 augmentation part 200.1790609 magnetization 0.0089437 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.097224 electrons x Angstroem Tr[quadrupol] -14419.141760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction 8.076454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22103E-02 rms(broyden)= 0.22099E-02 rms(prec ) = 0.27930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1794 9.3472 9.3472 3.9706 2.2406 2.2406 2.1768 1.8917 1.8917 0.9499 0.9499 1.1130 1.1130 0.9111 0.7430 0.7430 0.7171 0.6456 0.6456 0.1190 0.5343 0.4031 0.4031 0.4561 0.4561 0.3993 0.1593 0.1676 0.1828 0.1725 0.2133 0.3319 0.3206 0.3125 0.2910 0.2824 0.2659 0.2773 0.2352 0.2487 0.2414 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.72844852 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403031.49973323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78315865 PAW double counting = 61881.08343671 -60259.81189618 entropy T*S EENTRO = 0.00018167 eigenvalues EBANDS = -2602.95785841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62544469 eV energy without entropy = -415.62562635 energy(sigma->0) = -415.62550524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6561 total energy-change (2. order) :-0.4509970E-03 (-0.7142813E-06) number of electron 674.0000013 magnetization 0.0042087 augmentation part 200.1790857 magnetization 0.0038323 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.096016 electrons x Angstroem Tr[quadrupol] -14419.175535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000270 eV added-field ion interaction 8.549076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18296E-02 rms(broyden)= 0.18292E-02 rms(prec ) = 0.23875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1822 9.9156 9.0067 4.0672 2.2309 2.2309 2.2163 1.9930 1.9930 0.9515 0.9515 1.1541 1.1541 1.1074 0.7890 0.7890 0.6527 0.6527 0.6803 0.6419 0.4188 0.4188 0.4546 0.4546 0.1183 0.4028 0.3678 0.3322 0.1598 0.1679 0.1725 0.1819 0.1911 0.2130 0.3134 0.2974 0.2873 0.2782 0.2681 0.2359 0.2515 0.2467 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.20107691 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403031.68207200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78329563 PAW double counting = 61881.27117136 -60260.00020079 entropy T*S EENTRO = 0.00018513 eigenvalues EBANDS = -2603.24816951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62589568 eV energy without entropy = -415.62608081 energy(sigma->0) = -415.62595739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6163 total energy-change (2. order) :-0.3615227E-03 (-0.4411194E-06) number of electron 674.0000013 magnetization -0.0114878 augmentation part 200.1793943 magnetization -0.0120588 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.095253 electrons x Angstroem Tr[quadrupol] -14419.203059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000265 eV added-field ion interaction 8.765351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10711E-02 rms(broyden)= 0.10704E-02 rms(prec ) = 0.11916E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1779 10.6708 8.3673 4.2376 2.2656 2.2656 2.1669 2.1669 1.8266 1.2704 1.2704 0.9526 0.9526 1.0126 0.8617 0.8617 0.7465 0.6497 0.6497 0.6045 0.4807 0.4807 0.0807 0.4007 0.4007 0.4126 0.4052 0.3582 0.3427 0.1596 0.1671 0.1725 0.1846 0.1846 0.2128 0.3076 0.2951 0.2797 0.2797 0.2668 0.2354 0.2517 0.2465 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.41735598 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403031.91693207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78292525 PAW double counting = 61881.11582101 -60259.84479879 entropy T*S EENTRO = 0.00019245 eigenvalues EBANDS = -2603.22963863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62625721 eV energy without entropy = -415.62644966 energy(sigma->0) = -415.62632136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6337 total energy-change (2. order) :-0.2037512E-03 (-0.3247662E-06) number of electron 674.0000013 magnetization -0.0090693 augmentation part 200.1797406 magnetization -0.0064739 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.094255 electrons x Angstroem Tr[quadrupol] -14419.213596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000260 eV added-field ion interaction 8.673492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90872E-03 rms(broyden)= 0.90795E-03 rms(prec ) = 0.97002E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1746 10.7322 8.3128 4.3187 2.2700 2.2700 2.1992 2.1992 1.8072 1.3648 1.3648 0.9652 0.9652 0.9150 0.9150 0.9333 0.8747 0.6919 0.5950 0.5950 0.5351 0.5351 0.5066 0.0941 0.3936 0.3936 0.4047 0.4047 0.1593 0.1671 0.1725 0.1837 0.1837 0.3376 0.2114 0.3109 0.3109 0.2928 0.2804 0.2711 0.2711 0.2349 0.2506 0.2465 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.32550341 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403032.12315874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78236300 PAW double counting = 61880.82482200 -60259.55412817 entropy T*S EENTRO = 0.00019468 eigenvalues EBANDS = -2602.93087472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62646096 eV energy without entropy = -415.62665563 energy(sigma->0) = -415.62652585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4506 total energy-change (2. order) :-0.9923329E-04 (-0.1794478E-06) number of electron 674.0000013 magnetization 0.0019555 augmentation part 200.1797922 magnetization 0.0041264 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.093248 electrons x Angstroem Tr[quadrupol] -14419.212741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000254 eV added-field ion interaction 8.302645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64421E-03 rms(broyden)= 0.64313E-03 rms(prec ) = 0.69130E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0617 9.4646 4.2502 2.5252 2.5252 2.5817 2.5817 1.8045 1.4170 1.3069 1.3069 0.9776 0.9776 0.7367 0.7367 0.8986 0.6439 0.6439 0.5332 0.5332 0.5013 0.5013 0.0926 0.4439 0.4190 0.3758 0.1609 0.1664 0.1725 0.1831 0.2144 0.3420 0.3123 0.3123 0.2944 0.2784 0.2726 0.2528 0.2392 0.2466 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.95466181 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403032.46214888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78278168 PAW double counting = 61880.88768727 -60259.61762150 entropy T*S EENTRO = 0.00020165 eigenvalues EBANDS = -2602.22093981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62656019 eV energy without entropy = -415.62676184 energy(sigma->0) = -415.62662741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5882 total energy-change (2. order) :-0.1221037E-03 (-0.2192548E-06) number of electron 674.0000013 magnetization 0.0046032 augmentation part 200.1796474 magnetization 0.0043194 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.092770 electrons x Angstroem Tr[quadrupol] -14419.201981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction 7.983282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45433E-03 rms(broyden)= 0.45281E-03 rms(prec ) = 0.54527E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0582 9.4965 4.2577 2.5278 2.5278 2.6794 2.6794 1.8443 1.4549 1.3485 1.3485 1.0512 1.0512 0.7644 0.7644 0.7894 0.7894 0.6490 0.4884 0.4884 0.5206 0.5206 0.0904 0.4529 0.4221 0.3775 0.1609 0.1664 0.1725 0.1825 0.2132 0.3420 0.3328 0.3132 0.3027 0.2389 0.2429 0.2462 0.2547 0.2787 0.2787 0.2733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.63530090 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403032.61733613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78314908 PAW double counting = 61881.13155918 -60259.86173696 entropy T*S EENTRO = 0.00019877 eigenvalues EBANDS = -2601.74663471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62668230 eV energy without entropy = -415.62688106 energy(sigma->0) = -415.62674855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4168 total energy-change (2. order) :-0.6128973E-04 (-0.1244470E-06) number of electron 674.0000013 magnetization -0.0000798 augmentation part 200.1796838 magnetization -0.0009162 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.094215 electrons x Angstroem Tr[quadrupol] -14418.967143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000260 eV added-field ion interaction 3.328902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13736E-02 rms(broyden)= 0.13731E-02 rms(prec ) = 0.20087E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0559 9.7436 4.2413 2.5823 2.5823 2.6659 2.5962 1.8500 1.4090 1.4090 1.3779 1.1299 1.1299 0.7733 0.7733 0.7955 0.7955 0.6591 0.6320 0.0388 0.4990 0.4990 0.5268 0.4791 0.4264 0.3787 0.3787 0.3516 0.3354 0.1600 0.1664 0.1722 0.1809 0.2055 0.3113 0.3009 0.2782 0.2730 0.2627 0.2358 0.2519 0.2437 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.98091291 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403032.78144453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78346386 PAW double counting = 61881.20925810 -60259.93970368 entropy T*S EENTRO = 0.00020754 eigenvalues EBANDS = -2596.92825537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62674358 eV energy without entropy = -415.62695113 energy(sigma->0) = -415.62681277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3015 total energy-change (2. order) :-0.4198513E-04 (-0.3517439E-07) number of electron 674.0000013 magnetization -0.0011171 augmentation part 200.1797190 magnetization -0.0008710 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.094788 electrons x Angstroem Tr[quadrupol] -14418.840070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000263 eV added-field ion interaction 0.803862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13640E-02 rms(broyden)= 0.13635E-02 rms(prec ) = 0.20345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0541 9.9196 4.2436 2.6108 2.6108 2.7099 2.4836 1.8508 1.5359 1.5359 1.1787 1.1787 1.2377 0.8092 0.8092 0.8028 0.8028 0.6760 0.6760 0.0372 0.5356 0.5356 0.5075 0.5075 0.4042 0.4042 0.4284 0.1592 0.1666 0.1725 0.1809 0.2048 0.3547 0.3456 0.3245 0.3121 0.2997 0.2273 0.2782 0.2734 0.2528 0.2528 0.2437 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.45586997 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403032.80385861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78336170 PAW double counting = 61881.16796499 -60259.89850493 entropy T*S EENTRO = 0.00020755 eigenvalues EBANDS = -2594.38064382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62678557 eV energy without entropy = -415.62699312 energy(sigma->0) = -415.62685475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2357 total energy-change (2. order) :-0.1142736E-04 (-0.5621635E-08) number of electron 674.0000013 magnetization -0.0018397 augmentation part 200.1797153 magnetization -0.0013649 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.094712 electrons x Angstroem Tr[quadrupol] -14418.783835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000262 eV added-field ion interaction -0.327120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85580E-03 rms(broyden)= 0.85499E-03 rms(prec ) = 0.12718E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0581 10.1279 4.3012 2.6232 2.6232 2.5887 2.5887 1.8497 1.6730 1.6730 1.2004 1.2004 1.0805 1.0805 0.8238 0.8238 0.7429 0.7429 0.7109 0.0273 0.5398 0.5398 0.5560 0.5005 0.5005 0.4054 0.4054 0.4070 0.1623 0.1665 0.1720 0.1798 0.1798 0.3548 0.3458 0.2083 0.3130 0.3130 0.2933 0.2777 0.2733 0.2372 0.2512 0.2444 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.32488823 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403032.81289053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78332680 PAW double counting = 61881.16565332 -60259.89626802 entropy T*S EENTRO = 0.00020496 eigenvalues EBANDS = -2593.24052935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62679700 eV energy without entropy = -415.62700196 energy(sigma->0) = -415.62686532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3980 total energy-change (2. order) :-0.6989642E-04 (-0.1008976E-06) number of electron 674.0000013 magnetization -0.0025523 augmentation part 200.1796519 magnetization -0.0020371 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.093560 electrons x Angstroem Tr[quadrupol] -14418.761899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000256 eV added-field ion interaction -0.881438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65124E-03 rms(broyden)= 0.65004E-03 rms(prec ) = 0.92945E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0002 9.3364 3.9799 3.1587 2.2613 1.9586 1.9586 1.6421 1.3904 0.9505 0.9505 1.0491 0.8755 0.8435 0.5815 0.5815 0.0178 0.7032 0.6711 0.6320 0.5620 0.4909 0.4909 0.4003 0.4003 0.3685 0.1672 0.1723 0.1812 0.1877 0.2045 0.3260 0.3260 0.3084 0.3084 0.2444 0.2461 0.2542 0.2870 0.2667 0.2733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.77057699 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403032.92927177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78344260 PAW double counting = 61881.12341830 -60259.85395978 entropy T*S EENTRO = 0.00019657 eigenvalues EBANDS = -2592.57008739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62686689 eV energy without entropy = -415.62706346 energy(sigma->0) = -415.62693242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) :-0.4827534E-04 (-0.7416657E-07) number of electron 674.0000013 magnetization -0.0014362 augmentation part 200.1796331 magnetization -0.0008185 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.092806 electrons x Angstroem Tr[quadrupol] -14418.767055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction -0.874327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10195E-02 rms(broyden)= 0.10188E-02 rms(prec ) = 0.14984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0096 9.3474 4.1452 3.5033 2.1093 2.1093 2.0916 1.6353 1.3076 1.3076 1.0590 0.8720 0.8720 0.8711 0.5961 0.5961 0.0158 0.7074 0.6541 0.6541 0.5890 0.5284 0.5284 0.4081 0.4081 0.3792 0.3792 0.1673 0.1753 0.1731 0.1868 0.2000 0.3183 0.3183 0.3073 0.3073 0.2846 0.2734 0.2454 0.2454 0.2633 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.77769206 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403033.01557219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78350711 PAW double counting = 61881.09708674 -60259.82744433 entropy T*S EENTRO = 0.00019540 eigenvalues EBANDS = -2592.49119753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62691517 eV energy without entropy = -415.62711056 energy(sigma->0) = -415.62698030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2817 total energy-change (2. order) :-0.2306423E-04 (-0.2441394E-07) number of electron 674.0000013 magnetization -0.0003623 augmentation part 200.1796175 magnetization 0.0000228 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.092347 electrons x Angstroem Tr[quadrupol] -14418.772663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000249 eV added-field ion interaction -0.870009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89499E-03 rms(broyden)= 0.89422E-03 rms(prec ) = 0.13279E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0268 9.3514 4.7416 3.6374 2.2123 2.2123 1.9826 1.6668 1.5882 1.2871 1.0696 0.8924 0.8924 0.8619 0.5954 0.5954 0.7333 0.7333 0.0166 0.6633 0.6465 0.5697 0.4704 0.4704 0.4067 0.4067 0.3776 0.1674 0.1722 0.1852 0.1784 0.2000 0.3320 0.3183 0.3183 0.3053 0.3053 0.2453 0.2453 0.2817 0.2554 0.2625 0.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.78201270 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403033.12106132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78373876 PAW double counting = 61881.07889048 -60259.80923575 entropy T*S EENTRO = 0.00019577 eigenvalues EBANDS = -2592.39029647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62693823 eV energy without entropy = -415.62713400 energy(sigma->0) = -415.62700349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2442 total energy-change (2. order) :-0.1238731E-04 (-0.1518542E-07) number of electron 674.0000013 magnetization -0.0000762 augmentation part 200.1796195 magnetization 0.0000997 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.092132 electrons x Angstroem Tr[quadrupol] -14418.790598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000248 eV added-field ion interaction -0.593097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47919E-03 rms(broyden)= 0.47775E-03 rms(prec ) = 0.70757E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0489 9.4908 4.9598 3.6668 2.5256 2.5256 1.8643 1.8643 1.5509 1.2828 1.2828 0.9026 0.9026 0.9542 0.8589 0.5865 0.5865 0.7255 0.6782 0.6782 0.0128 0.5927 0.4966 0.4710 0.4710 0.4107 0.3800 0.3800 0.1673 0.1722 0.1853 0.1797 0.2004 0.3196 0.3196 0.3073 0.3040 0.2452 0.2452 0.2835 0.2835 0.2553 0.2601 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.05892555 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403033.19520990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78391316 PAW double counting = 61881.06605204 -60259.79644993 entropy T*S EENTRO = 0.00019908 eigenvalues EBANDS = -2592.59319821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62695062 eV energy without entropy = -415.62714970 energy(sigma->0) = -415.62701698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2673 total energy-change (2. order) :-0.1588089E-04 (-0.2176782E-07) number of electron 674.0000013 magnetization 0.0007094 augmentation part 200.1796263 magnetization 0.0008134 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.091698 electrons x Angstroem Tr[quadrupol] -14418.807973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000246 eV added-field ion interaction -0.316712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41269E-03 rms(broyden)= 0.41103E-03 rms(prec ) = 0.60648E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0633 9.7043 5.5055 3.6684 2.5982 2.5982 1.8963 1.8963 1.5310 1.3866 1.3866 0.9029 0.9029 0.9709 0.8530 0.0127 0.5712 0.5712 0.7390 0.6795 0.6552 0.6552 0.5541 0.4996 0.4996 0.4148 0.3918 0.3918 0.3610 0.1673 0.1721 0.1792 0.1854 0.1996 0.3154 0.3154 0.3092 0.3037 0.2449 0.2449 0.2837 0.2798 0.2552 0.2694 0.2605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.33531331 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403033.25017523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78399943 PAW double counting = 61881.05457795 -60259.78507736 entropy T*S EENTRO = 0.00019915 eigenvalues EBANDS = -2592.81462134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62696650 eV energy without entropy = -415.62716565 energy(sigma->0) = -415.62703288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2470 total energy-change (2. order) :-0.4939116E-05 (-0.1594048E-07) number of electron 674.0000013 magnetization 0.0007094 augmentation part 200.1796263 magnetization 0.0008134 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.091477 electrons x Angstroem Tr[quadrupol] -14418.823945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000245 eV added-field ion interaction -0.043015 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60901097 Ewald energy TEWEN = 353179.09818427 -Hartree energ DENC = -403033.28628063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78406830 PAW double counting = 61881.05162588 -60259.78217599 entropy T*S EENTRO = 0.00019996 eigenvalues EBANDS = -2593.05223751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62697144 eV energy without entropy = -415.62717140 energy(sigma->0) = -415.62703809 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9486 2 -73.9451 3 -73.9513 4 -73.9412 5 -73.9451 6 -73.9335 7 -73.9460 8 -73.9416 9 -73.9432 10 -73.9436 11 -73.9494 12 -73.9471 13 -73.9411 14 -73.9438 15 -73.9448 16 -73.9381 17 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-0.6168 1.00000 314 -0.5900 1.00000 315 -0.5732 1.00000 316 -0.5074 1.00000 317 -0.5004 1.00000 318 -0.4561 1.00001 319 -0.4220 1.00053 320 -0.4193 1.00069 321 -0.4158 1.00096 322 -0.3142 0.87549 323 -0.3042 0.74948 324 -0.2596 0.08882 325 -0.2541 0.04290 326 -0.2525 0.03215 327 -0.2502 0.01813 328 -0.2456 -0.00391 329 -0.2450 -0.00665 330 -0.2432 -0.01307 331 -0.2417 -0.01774 332 -0.2389 -0.02465 333 -0.2365 -0.02906 334 -0.2319 -0.03407 335 -0.2265 -0.03541 336 -0.1953 -0.01199 337 -0.1943 -0.01128 338 -0.1908 -0.00917 339 -0.0555 -0.00000 340 -0.0230 -0.00000 341 -0.0166 -0.00000 342 -0.0141 -0.00000 343 -0.0103 -0.00000 344 -0.0090 -0.00000 345 -0.0084 -0.00000 346 0.0032 -0.00000 347 0.0073 -0.00000 348 0.0092 -0.00000 349 0.0138 -0.00000 350 0.0153 -0.00000 351 0.0188 -0.00000 352 0.0408 -0.00000 353 0.1058 -0.00000 354 0.2931 -0.00000 355 0.2949 -0.00000 356 0.2977 -0.00000 357 0.3209 -0.00000 358 0.3212 -0.00000 359 0.3228 -0.00000 360 0.3973 -0.00000 361 0.6437 -0.00000 362 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GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.74493 E6 (eV) : -19.9574 E8 (eV) : -17.7875 % 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 388840.54132387901.57179************ -471.78910 41.42347 161.72381 Hartree398964.90591398235.13140************ -269.84495 17.77336 160.58861 E(xc) -2990.69742 -2991.37392 -3010.21253 -0.75092 0.06631 -0.05771 Local ************************805539.68561 711.96906 -48.30209 -321.36924 n-local 307.95349 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-.697E+01 0.430E-04 0.218E-04 0.326E-02 ----------------------------------------------------------------------------------------------- -.500E+02 -.126E+02 0.542E+01 0.853E-12 0.853E-13 -.139E-10 0.500E+02 0.126E+02 -.468E+01 0.309E-03 0.386E-03 -.741E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.02324 6.37425 0.02264 -0.006086 0.005584 -0.037114 9.63755 8.77350 0.02078 -0.000550 -0.002177 -0.049583 8.25235 6.37388 0.02369 0.002203 0.006971 -0.029014 6.86639 8.77465 0.02077 -0.001719 -0.000167 -0.040313 12.40929 3.97244 0.02340 0.006337 -0.002498 -0.027000 11.02355 1.57282 0.02184 0.005597 0.001612 -0.021935 9.63798 3.97313 0.02118 0.000051 0.004063 -0.037277 2.70784 1.57317 0.02266 0.002888 0.015268 -0.031991 15.18122 8.77476 0.02337 0.000186 0.001597 -0.031992 13.79491 6.37420 0.02305 -0.007232 0.001375 -0.034313 12.40915 8.77393 0.02202 -0.003524 -0.000719 -0.038970 5.48025 6.37394 0.02378 0.004201 0.002471 -0.026920 8.25242 1.57213 0.02205 -0.001503 0.000650 -0.029601 6.86661 3.97304 0.02379 -0.001066 0.001618 -0.028811 5.48044 1.57250 0.02347 -0.006615 -0.000128 -0.026464 4.09423 3.97303 0.02240 -0.004000 -0.000990 -0.029079 12.40928 7.17173 2.31294 -0.003104 -0.006441 -0.024055 11.02460 4.77241 2.31185 0.005011 -0.011418 -0.029311 9.63793 7.17302 2.31560 0.000053 -0.004819 -0.012269 13.79905 4.77202 2.31774 -0.005867 -0.016102 -0.023142 11.02243 9.57284 2.31261 0.003754 -0.002409 -0.024083 4.09530 2.37532 2.31737 0.013452 0.001230 0.007324 8.25313 9.57420 2.31020 0.002365 0.010774 -0.046850 12.41543 2.37541 2.31857 0.025597 0.004310 0.004862 8.25035 4.77375 2.31398 -0.000216 -0.012789 -0.017621 6.86578 7.17202 2.31471 0.010558 -0.007177 -0.016656 5.47818 4.77242 2.31814 0.010796 -0.013359 -0.048895 15.18167 7.16883 2.31454 -0.005413 -0.001042 -0.039765 9.63852 2.37200 2.31273 0.000225 0.001195 -0.009094 13.79552 9.57336 2.31366 -0.005488 0.000456 -0.014069 6.86227 2.37408 2.31509 -0.000855 -0.002412 -0.024353 16.56784 9.57113 2.31371 0.004632 0.000923 -0.014324 5.47808 3.16922 4.57410 0.024709 0.000844 0.055913 4.09603 5.56724 4.57010 -0.006819 0.009912 -0.001074 2.72027 3.17097 4.58460 0.002384 -0.004741 0.083544 12.40749 5.56505 4.56211 -0.019441 -0.007626 0.039151 6.86996 0.76859 4.56365 -0.002361 0.003247 0.077559 11.02435 7.96706 4.56339 0.000711 0.005607 0.045994 4.09439 0.76435 4.56274 -0.000751 -0.007075 0.053854 13.79676 7.96969 4.55936 0.000080 0.024712 0.036122 9.63714 5.56314 4.56674 -0.007479 0.003632 0.075179 8.25489 3.16443 4.56002 0.002673 -0.021222 0.067242 6.86791 5.56627 4.56933 0.046273 0.008496 -0.019723 11.02438 3.16509 4.56298 0.013080 -0.004021 0.051098 8.25104 7.96820 4.56281 -0.001869 -0.002771 0.054955 1.32070 0.76765 4.56037 0.014385 0.004827 0.057713 5.47933 7.96785 4.56453 0.006672 0.047961 -0.008376 9.63749 0.76855 4.56693 0.002563 0.003966 0.057880 6.88661 3.94712 6.84725 -0.126509 0.035543 -0.273854 5.48231 1.54413 6.85758 -0.010378 0.025015 0.043824 4.08664 3.96291 6.88490 -0.008648 0.095968 -0.034388 8.25575 1.55891 6.88422 0.014395 -0.045847 -0.048458 5.49323 6.38455 6.84165 0.021581 0.042364 -0.178794 15.17821 8.76657 6.86152 -0.000641 0.010034 0.037469 13.77704 6.37307 6.84328 0.013319 0.018929 -0.042663 12.40820 8.76051 6.86093 0.005473 0.027210 0.012946 2.70373 1.54613 6.85935 0.016879 0.024322 0.040536 12.39717 3.95914 6.86093 0.004436 0.011705 0.034048 11.02414 1.55795 6.86284 -0.012565 0.010350 0.013255 9.64392 3.95754 6.87645 0.072032 0.011422 -0.087909 9.63832 8.75515 6.86215 -0.012408 -0.001007 0.004094 8.26231 6.36142 6.88081 0.029537 0.029037 0.094384 6.87071 8.76229 6.86073 0.016425 0.011512 0.019600 11.02066 6.35950 6.86440 -0.025160 -0.006036 0.008057 7.88664 3.57047 9.33662 -0.324359 2.042476 -0.569111 7.86728 5.33288 9.08617 -0.531706 -2.116327 0.364755 5.48707 4.60861 9.41383 1.135078 -0.363898 0.214628 4.55528 5.80732 9.36863 -0.245684 0.927513 0.135682 7.37550 4.45825 9.47452 0.569841 -0.253103 -2.347221 4.59708 4.86968 9.17479 -1.215151 -0.816612 -0.080687 8.86658 3.96926 11.24494 0.231267 1.810253 0.900699 6.42336 5.26698 11.57822 0.767033 2.090266 0.402973 7.43636 4.23476 11.51288 -0.503565 -3.662287 1.461780 ----------------------------------------------------------------------------------- total drift: 0.000461 -0.000105 0.002769 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.3718967682 eV energy without entropy= -453.3720967237 energy(sigma->0) = -453.37196342 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.215 7.202 7.792 3 0.375 0.215 7.202 7.792 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.204 7.793 7 0.375 0.214 7.202 7.792 8 0.375 0.214 7.203 7.792 9 0.375 0.214 7.203 7.793 10 0.375 0.214 7.202 7.792 11 0.376 0.215 7.202 7.792 12 0.375 0.214 7.202 7.792 13 0.375 0.214 7.203 7.792 14 0.376 0.214 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 7.838 18 0.366 0.274 7.198 7.838 19 0.366 0.274 7.197 7.838 20 0.366 0.274 7.199 7.839 21 0.366 0.274 7.198 7.838 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.199 7.839 24 0.366 0.274 7.197 7.837 25 0.366 0.274 7.198 7.838 26 0.366 0.274 7.198 7.838 27 0.366 0.274 7.199 7.839 28 0.366 0.275 7.199 7.839 29 0.366 0.274 7.196 7.837 30 0.366 0.275 7.196 7.837 31 0.366 0.274 7.199 7.839 32 0.366 0.274 7.196 7.836 33 0.366 0.275 7.195 7.835 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.191 7.832 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.199 7.837 38 0.366 0.273 7.198 7.837 39 0.366 0.274 7.198 7.838 40 0.366 0.275 7.198 7.839 41 0.365 0.272 7.199 7.837 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.199 7.839 44 0.366 0.273 7.199 7.838 45 0.366 0.272 7.201 7.839 46 0.366 0.274 7.198 7.837 47 0.366 0.275 7.196 7.838 48 0.366 0.273 7.199 7.838 49 0.369 0.220 7.219 7.807 50 0.375 0.214 7.207 7.795 51 0.354 0.214 7.201 7.769 52 0.376 0.215 7.205 7.796 53 0.371 0.215 7.221 7.807 54 0.376 0.215 7.203 7.794 55 0.376 0.214 7.211 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.213 7.204 7.793 58 0.375 0.214 7.205 7.793 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.207 7.800 61 0.376 0.216 7.200 7.792 62 0.380 0.220 7.209 7.810 63 0.376 0.216 7.201 7.793 64 0.376 0.216 7.200 7.793 65 1.076 0.552 0.310 1.937 66 1.017 0.509 0.266 1.793 67 1.196 0.706 0.375 2.278 68 1.195 0.659 0.370 2.225 69 0.150 0.634 0.000 0.784 70 0.147 0.644 0.000 0.791 71 0.156 0.622 0.000 0.778 72 0.155 0.625 0.000 0.781 73 0.526 0.669 0.124 1.319 -------------------------------------------------- tot 29.32 21.27 462.31 512.90 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): 6438.765 User time (sec): 5487.290 System time (sec): 951.475 Elapsed time (sec): 6444.003 Maximum memory used (kb): 208388. Average memory used (kb): N/A Minor page faults: 656038 Major page faults: 9 Voluntary context switches: 3294