vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 07:39:47 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.662 0.664 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.412 0.914 0.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.412 0.664 0.001- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.162 0.914 0.001- 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80 26 2.81 5 0.912 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80 20 2.81 6 0.912 0.164 0.001- 5 2.77 8 2.77 4 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80 24 2.81 7 0.662 0.414 0.001- 14 2.77 5 2.77 6 2.77 1 2.77 3 2.77 13 2.77 18 2.80 29 2.80 25 2.80 8 0.162 0.164 0.001- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.80 24 2.80 22 2.81 9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 32 2.80 30 2.80 28 2.80 10 0.912 0.664 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 16 2.77 12 2.77 17 2.80 28 2.80 20 2.81 11 0.662 0.914 0.001- 1 2.77 10 2.77 15 2.77 2 2.77 13 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80 27 2.80 13 0.662 0.163 0.001- 9 2.77 6 2.77 11 2.77 14 2.77 15 2.77 7 2.77 29 2.80 30 2.80 31 2.81 14 0.412 0.414 0.001- 7 2.77 15 2.77 13 2.77 12 2.77 3 2.77 16 2.77 25 2.80 31 2.80 27 2.80 15 0.412 0.164 0.001- 11 2.77 16 2.77 8 2.77 2 2.77 14 2.77 13 2.77 21 2.80 31 2.80 22 2.81 16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 20 2.80 27 2.80 22 2.81 17 0.745 0.747 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 10 2.80 1 2.80 11 2.80 18 0.746 0.497 0.080- 36 2.76 17 2.77 29 2.77 44 2.77 24 2.77 41 2.77 19 2.77 20 2.77 25 2.78 5 2.80 7 2.80 1 2.80 19 0.495 0.747 0.080- 38 2.76 45 2.76 21 2.77 17 2.77 26 2.77 25 2.77 41 2.77 23 2.77 18 2.77 3 2.80 1 2.80 2 2.81 20 0.996 0.497 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 27 2.77 28 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.81 10 2.81 21 0.495 0.997 0.080- 39 2.76 38 2.77 23 2.77 19 2.77 37 2.77 31 2.77 30 2.77 17 2.77 22 2.77 15 2.80 11 2.80 2 2.80 22 0.245 0.247 0.080- 31 2.76 33 2.76 24 2.76 27 2.77 39 2.77 20 2.77 35 2.77 23 2.77 21 2.77 16 2.81 15 2.81 8 2.81 23 0.245 0.997 0.080- 39 2.77 46 2.77 21 2.77 24 2.77 32 2.77 19 2.77 45 2.77 22 2.77 26 2.78 8 2.80 2 2.80 4 2.80 24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 35 2.78 29 2.78 32 2.78 8 2.80 5 2.80 6 2.81 25 0.495 0.497 0.080- 43 2.76 41 2.77 26 2.77 42 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.78 14 2.80 3 2.80 7 2.80 26 0.246 0.747 0.080- 47 2.76 45 2.76 43 2.76 25 2.77 32 2.77 19 2.77 27 2.77 28 2.77 23 2.78 12 2.80 3 2.80 4 2.81 27 0.245 0.497 0.080- 34 2.76 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 33 2.77 14 2.80 16 2.80 12 2.80 28 0.996 0.746 0.080- 40 2.76 34 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.746 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 32 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.745 0.997 0.080- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 17 2.77 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 33 2.77 37 2.77 25 2.77 21 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.81 32 0.996 0.997 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 23 2.77 30 2.77 28 2.77 29 2.77 24 2.78 9 2.80 4 2.80 6 2.80 33 0.329 0.330 0.158- 49 2.75 35 2.76 22 2.76 31 2.77 43 2.77 34 2.77 27 2.77 37 2.77 42 2.77 39 2.78 50 2.80 51 2.81 34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.76 33 2.77 47 2.77 40 2.77 36 2.78 53 2.78 43 2.78 55 2.79 51 2.81 35 0.080 0.330 0.158- 33 2.76 34 2.76 39 2.77 22 2.77 36 2.77 51 2.78 24 2.78 46 2.78 20 2.78 44 2.78 58 2.79 57 2.79 36 0.829 0.579 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 38 2.77 55 2.77 35 2.77 34 2.78 40 2.78 64 2.80 58 2.80 37 0.579 0.080 0.158- 30 2.76 42 2.77 48 2.77 40 2.77 31 2.77 21 2.77 33 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.78 41 2.78 61 2.79 56 2.79 64 2.80 39 0.329 0.079 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78 33 2.78 50 2.79 57 2.80 61 2.80 40 0.829 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77 55 2.78 36 2.78 56 2.80 54 2.80 41 0.579 0.579 0.158- 43 2.76 25 2.77 36 2.77 42 2.77 44 2.77 18 2.77 19 2.77 45 2.78 38 2.78 64 2.79 60 2.80 62 2.81 42 0.580 0.329 0.157- 29 2.76 49 2.76 31 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.77 43 2.77 33 2.77 60 2.81 52 2.82 43 0.330 0.579 0.157- 25 2.76 41 2.76 53 2.76 27 2.76 26 2.76 45 2.77 33 2.77 42 2.77 49 2.78 34 2.78 47 2.78 62 2.82 44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 36 2.77 48 2.77 42 2.77 18 2.77 41 2.77 35 2.78 58 2.79 60 2.80 59 2.80 45 0.329 0.830 0.157- 19 2.76 26 2.76 39 2.77 43 2.77 47 2.77 46 2.77 38 2.77 23 2.77 41 2.78 63 2.79 61 2.79 62 2.82 46 0.079 0.080 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 45 2.77 39 2.77 35 2.78 57 2.79 59 2.80 63 2.80 47 0.079 0.830 0.157- 53 2.75 32 2.76 26 2.76 28 2.76 46 2.77 40 2.77 45 2.77 48 2.77 34 2.77 43 2.78 63 2.80 54 2.80 48 0.829 0.080 0.158- 42 2.76 30 2.77 37 2.77 44 2.77 32 2.77 40 2.77 29 2.77 47 2.77 46 2.77 59 2.79 54 2.80 52 2.81 49 0.414 0.411 0.235- 65 2.69 33 2.75 42 2.76 52 2.76 60 2.78 50 2.78 43 2.78 62 2.79 51 2.79 53 2.80 50 0.413 0.161 0.236- 56 2.76 61 2.77 57 2.77 49 2.78 52 2.78 37 2.79 39 2.79 33 2.80 51 2.80 51 0.161 0.414 0.237- 58 2.77 55 2.78 35 2.78 57 2.79 49 2.79 53 2.80 50 2.80 33 2.81 34 2.81 52 0.663 0.162 0.237- 54 2.76 49 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.81 37 2.81 42 2.82 53 0.163 0.665 0.235- 63 2.74 68 2.75 47 2.75 54 2.76 43 2.76 62 2.77 34 2.78 51 2.80 49 2.80 55 2.81 54 0.912 0.913 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.80 47 2.80 55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 36 2.77 51 2.78 40 2.78 58 2.78 34 2.79 53 2.81 56 0.662 0.912 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.78 38 2.79 37 2.80 40 2.80 57 0.163 0.161 0.236- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 35 2.79 51 2.79 46 2.79 39 2.80 58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 35 2.79 44 2.79 36 2.80 59 0.913 0.162 0.236- 60 2.76 52 2.77 54 2.77 58 2.77 57 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.664 0.412 0.237- 58 2.75 64 2.76 59 2.76 49 2.78 52 2.78 62 2.78 44 2.80 41 2.80 42 2.81 61 0.413 0.912 0.236- 62 2.75 63 2.76 50 2.77 64 2.77 57 2.77 56 2.77 45 2.79 38 2.79 39 2.80 62 0.414 0.663 0.237- 66 2.49 64 2.75 61 2.75 53 2.77 63 2.77 60 2.78 49 2.79 41 2.81 45 2.82 43 2.82 63 0.163 0.912 0.236- 53 2.74 57 2.76 61 2.76 59 2.77 62 2.77 54 2.78 45 2.79 47 2.80 46 2.80 64 0.662 0.662 0.236- 62 2.75 55 2.76 60 2.76 61 2.77 58 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.527 0.386 0.319- 69 0.98 66 1.54 49 2.69 66 0.442 0.545 0.313- 69 0.93 65 1.54 62 2.49 67 0.258 0.482 0.324- 70 1.00 68 1.58 68 0.107 0.614 0.322- 70 0.99 67 1.58 53 2.75 69 0.433 0.467 0.316- 66 0.93 65 0.98 70 0.159 0.512 0.317- 68 0.99 67 1.00 71 0.584 0.423 0.389- 72 0.322 0.546 0.399- 73 0.454 0.422 0.400- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6661 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 position of ions in fractional coordinates (direct lattice) 0.661874740 0.663724840 0.000615410 0.412046810 0.913509360 0.000477320 0.412054090 0.663689040 0.000696040 0.162008510 0.913671790 0.000537430 0.912139500 0.413457870 0.000689310 0.912072420 0.163593080 0.000647990 0.662054310 0.413611250 0.000563560 0.161892120 0.163785460 0.000634480 0.911990430 0.913689940 0.000691410 0.911887320 0.663674490 0.000654820 0.661979710 0.913572340 0.000590710 0.162031930 0.663661700 0.000712350 0.662133420 0.163487690 0.000628930 0.412091590 0.413577090 0.000698600 0.412031500 0.163546050 0.000696160 0.162004210 0.413554530 0.000645340 0.745490390 0.746585950 0.079736830 0.745627810 0.496679830 0.079682570 0.495457850 0.746776760 0.079889730 0.995898640 0.496591310 0.079937640 0.495362850 0.996721580 0.079725420 0.245463980 0.247234310 0.080043380 0.245483960 0.997021040 0.079545440 0.996075950 0.247253320 0.080080610 0.495235390 0.496838050 0.079808390 0.245579650 0.746598940 0.079838000 0.245373160 0.496678920 0.079875720 0.995705650 0.746260900 0.079753020 0.745523080 0.246803730 0.079780200 0.745394510 0.996805350 0.079808680 0.494904010 0.247023890 0.079836470 0.995714860 0.996500850 0.079821720 0.329048250 0.329846190 0.157752310 0.078965080 0.579782790 0.157278540 0.080001720 0.329940520 0.158236250 0.828815250 0.579244520 0.157285600 0.579232200 0.079872940 0.157524110 0.579086250 0.829587420 0.157372920 0.329188850 0.079310780 0.157383110 0.828891040 0.830098690 0.157192300 0.579138690 0.579119900 0.157604430 0.579611620 0.329085170 0.157332190 0.329729640 0.579458800 0.157334980 0.829272890 0.329385800 0.157401020 0.328897350 0.829682170 0.157363270 0.078895150 0.079769610 0.157329620 0.078814770 0.830048480 0.157265940 0.828824690 0.079894480 0.157551390 0.414092620 0.410979520 0.235031190 0.413311080 0.160934620 0.236328970 0.160996760 0.413785380 0.236778540 0.663370190 0.161849020 0.237132680 0.162647860 0.665238650 0.234798300 0.912103790 0.912888760 0.236442070 0.910285980 0.663766790 0.235390720 0.662462540 0.912480590 0.236302950 0.163002570 0.161149740 0.236376790 0.911733820 0.412205670 0.236401460 0.912721620 0.162102030 0.236359920 0.663960140 0.411958470 0.236655690 0.412931230 0.911642490 0.236323760 0.413669870 0.662814120 0.237173220 0.163147740 0.912490860 0.236333510 0.662306070 0.662024130 0.236409520 0.527339520 0.386490550 0.318868540 0.442409270 0.545187300 0.312555310 0.257958130 0.482341830 0.324029820 0.107034500 0.613611630 0.322399570 0.432861840 0.466654780 0.316172090 0.158616480 0.511958880 0.317349570 0.583862960 0.423217780 0.388562340 0.321933990 0.546354400 0.398620470 0.454405810 0.421881940 0.400432700 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) 0.66187474 0.66372484 0.00061541 0.41204681 0.91350936 0.00047732 0.41205409 0.66368904 0.00069604 0.16200851 0.91367179 0.00053743 0.91213950 0.41345787 0.00068931 0.91207242 0.16359308 0.00064799 0.66205431 0.41361125 0.00056356 0.16189212 0.16378546 0.00063448 0.91199043 0.91368994 0.00069141 0.91188732 0.66367449 0.00065482 0.66197971 0.91357234 0.00059071 0.16203193 0.66366170 0.00071235 0.66213342 0.16348769 0.00062893 0.41209159 0.41357709 0.00069860 0.41203150 0.16354605 0.00069616 0.16200421 0.41355453 0.00064534 0.74549039 0.74658595 0.07973683 0.74562781 0.49667983 0.07968257 0.49545785 0.74677676 0.07988973 0.99589864 0.49659131 0.07993764 0.49536285 0.99672158 0.07972542 0.24546398 0.24723431 0.08004338 0.24548396 0.99702104 0.07954544 0.99607595 0.24725332 0.08008061 0.49523539 0.49683805 0.07980839 0.24557965 0.74659894 0.07983800 0.24537316 0.49667892 0.07987572 0.99570565 0.74626090 0.07975302 0.74552308 0.24680373 0.07978020 0.74539451 0.99680535 0.07980868 0.49490401 0.24702389 0.07983647 0.99571486 0.99650085 0.07982172 0.32904825 0.32984619 0.15775231 0.07896508 0.57978279 0.15727854 0.08000172 0.32994052 0.15823625 0.82881525 0.57924452 0.15728560 0.57923220 0.07987294 0.15752411 0.57908625 0.82958742 0.15737292 0.32918885 0.07931078 0.15738311 0.82889104 0.83009869 0.15719230 0.57913869 0.57911990 0.15760443 0.57961162 0.32908517 0.15733219 0.32972964 0.57945880 0.15733498 0.82927289 0.32938580 0.15740102 0.32889735 0.82968217 0.15736327 0.07889515 0.07976961 0.15732962 0.07881477 0.83004848 0.15726594 0.82882469 0.07989448 0.15755139 0.41409262 0.41097952 0.23503119 0.41331108 0.16093462 0.23632897 0.16099676 0.41378538 0.23677854 0.66337019 0.16184902 0.23713268 0.16264786 0.66523865 0.23479830 0.91210379 0.91288876 0.23644207 0.91028598 0.66376679 0.23539072 0.66246254 0.91248059 0.23630295 0.16300257 0.16114974 0.23637679 0.91173382 0.41220567 0.23640146 0.91272162 0.16210203 0.23635992 0.66396014 0.41195847 0.23665569 0.41293123 0.91164249 0.23632376 0.41366987 0.66281412 0.23717322 0.16314774 0.91249086 0.23633351 0.66230607 0.66202413 0.23640952 0.52733952 0.38649055 0.31886854 0.44240927 0.54518730 0.31255531 0.25795813 0.48234183 0.32402982 0.10703450 0.61361163 0.32239957 0.43286184 0.46665478 0.31617209 0.15861648 0.51195888 0.31734957 0.58386296 0.42321778 0.38856234 0.32193399 0.54635440 0.39862047 0.45440581 0.42188194 0.40043270 position of ions in cartesian coordinates (Angst): 11.01746363 6.37277832 0.01787914 9.63231438 8.77109352 0.01386730 8.24752879 6.37243458 0.02022164 6.86106536 8.77265310 0.01561364 12.40478153 3.96983085 0.02002612 11.01892501 1.57074494 0.01882567 9.63296248 3.97130354 0.01637278 2.70281804 1.57259208 0.01843317 15.17613997 8.77282736 0.02008713 13.78904881 6.37229488 0.01902410 12.40364439 8.77169822 0.01716155 5.47540673 6.37217208 0.02069549 8.24729227 1.56973303 0.01827193 6.86146162 3.97097555 0.02029601 5.47476099 1.57029338 0.02022513 4.08864296 3.97075894 0.01874868 12.40383829 7.16837229 2.31654719 11.02001992 4.76888955 2.31497081 9.63281045 7.17020436 2.32098931 13.79425670 4.76803962 2.32238121 11.01731365 9.57005869 2.31621570 4.09196531 2.37382927 2.32545321 8.24859161 9.57293397 2.31098685 12.41402999 2.37401179 2.32653483 8.24482147 4.77040870 2.31862618 6.86145028 7.16849702 2.31948643 5.47374196 4.76888081 2.32058228 15.17614778 7.16525131 2.31701755 9.63368328 2.36969504 2.31780720 13.78985386 9.57086301 2.31863461 6.85631534 2.37180891 2.31944198 16.56344238 9.56793934 2.31901345 5.47661046 3.16703025 4.58308502 4.08947444 5.56680566 4.56932086 2.71597959 3.16793597 4.59714464 12.40000387 5.56163744 4.56952597 6.86466066 0.76690295 4.57645526 11.01904680 7.96531394 4.57206282 4.08933892 0.76150535 4.57235887 13.79144154 7.97022292 4.56681538 9.63117418 5.56044089 4.57878875 8.25036263 3.15972329 4.57087952 6.86787984 5.56369485 4.57096057 11.01999851 3.16260980 4.57287920 8.24575291 7.96622369 4.57178247 1.31690138 0.76591083 4.57080485 5.47514316 7.96974083 4.56895480 9.63198686 0.76710977 4.57724781 6.86924734 3.94603489 6.82822284 5.47447123 1.54521964 6.86592647 4.07875317 3.97297545 6.87898757 8.25192033 1.55399928 6.88927619 5.49097723 6.38731322 6.82145682 15.17295548 8.76513480 6.86921230 13.77180657 6.37318110 6.83866805 12.40294542 8.76121575 6.86517053 2.70051850 1.54728512 6.86731576 12.39334229 3.95780781 6.86803248 11.01785706 1.55642857 6.86682565 9.64493012 3.95543431 6.87541848 9.63177096 8.75316870 6.86577511 8.26059271 6.36403401 6.89045397 6.86714946 8.76131435 6.86605837 11.01281794 6.35644889 6.86826665 7.98905094 3.71090315 9.26390002 7.92716522 5.23463579 9.08048547 5.53379333 4.63122272 9.41384765 4.58820574 5.89161450 9.36648496 7.38597277 4.48060293 9.18556165 4.59658308 4.91559190 9.21977028 8.81931617 4.06354099 11.28867298 6.59793768 5.24584175 11.58088591 7.37663263 4.05071487 11.63353556 -------------------------------------------------------------------------------------------------------- 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 4644 (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) : 0.4228533E+04 (-0.2538716E+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 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14427.725499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003037 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530798 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403590.38354341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88474321 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00013468 eigenvalues EBANDS = 2469.27157860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.53332959 eV energy without entropy = 4228.53319491 energy(sigma->0) = 4228.53328470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4332486E+04 (-0.3927798E+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 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14427.725499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003037 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530798 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403590.38354341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88474321 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00187037 eigenvalues EBANDS = -1863.21658217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.95309550 eV energy without entropy = -103.95496587 energy(sigma->0) = -103.95371895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3226882E+03 (-0.3015427E+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 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14427.725499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003037 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530798 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403590.38354341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88474321 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00939138 eigenvalues EBANDS = -2185.91228901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.64128133 eV energy without entropy = -426.65067271 energy(sigma->0) = -426.64441179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10768 total energy-change (2. order) :-0.8505109E+01 (-0.8406883E+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 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14427.725499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003037 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530798 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403590.38354341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88474321 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01142268 eigenvalues EBANDS = -2194.41942901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.14639003 eV energy without entropy = -435.15781271 energy(sigma->0) = -435.15019759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2890851E+00 (-0.2883547E+00) number of electron 674.0000012 magnetization 69.8798632 augmentation part 188.3958331 magnetization 53.5857825 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14427.725499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.003037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99615E+01 rms(broyden)= 0.99610E+01 rms(prec ) = 0.10036E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65530798 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403590.38354341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88474321 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01159655 eigenvalues EBANDS = -2194.70868798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.43547512 eV energy without entropy = -435.44707167 energy(sigma->0) = -435.43934064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9713 total energy-change (2. order) : 0.4784227E+02 (-0.1106669E+02) number of electron 674.0000012 magnetization 67.0388859 augmentation part 199.3234730 magnetization 50.0602201 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.704330 electrons x Angstroem Tr[quadrupol] -14414.398766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014513 eV added-field ion interaction 8.032041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71555E+01 rms(broyden)= 0.71549E+01 rms(prec ) = 0.76044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9284 0.9284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.66979864 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -402755.54419912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05883248 PAW double counting = 52082.79092860 -50374.67149212 entropy T*S EENTRO = 0.01768944 eigenvalues EBANDS = -2904.16794909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.59320635 eV energy without entropy = -387.61089579 energy(sigma->0) = -387.59910283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11106 total energy-change (2. order) :-0.3567033E+03 (-0.3755789E+02) number of electron 674.0000011 magnetization 65.4366825 augmentation part 182.9956467 magnetization 48.1467952 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -5.956672 electrons x Angstroem Tr[quadrupol] -14433.443166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.038019 eV added-field ion interaction -121.245899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14199E+02 rms(broyden)= 0.14199E+02 rms(prec ) = 0.18819E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6274 1.0920 0.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1231.36835287 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403592.92777538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.77152684 PAW double counting = 56202.23315587 -54528.87852011 entropy T*S EENTRO = 0.00399571 eigenvalues EBANDS = -2250.12039768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -744.29647706 eV energy without entropy = -744.30047277 energy(sigma->0) = -744.29780897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10096 total energy-change (2. order) : 0.2476054E+03 (-0.1085661E+02) number of electron 674.0000012 magnetization 62.7202066 augmentation part 196.4123274 magnetization 50.1395986 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.426114 electrons x Angstroem Tr[quadrupol] -14432.288732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.172195 eV added-field ion interaction 71.098412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90339E+01 rms(broyden)= 0.90335E+01 rms(prec ) = 0.10304E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6413 1.4214 0.3379 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.57848751 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403328.15762658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.20453666 PAW double counting = 58200.65918902 -56551.94826472 entropy T*S EENTRO = 0.00976247 eigenvalues EBANDS = -2436.29032424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.69105506 eV energy without entropy = -496.70081753 energy(sigma->0) = -496.69430922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) : 0.8698698E+02 (-0.6821249E+01) number of electron 674.0000012 magnetization 60.4104690 augmentation part 201.0937760 magnetization 48.2073957 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.235171 electrons x Angstroem Tr[quadrupol] -14411.314003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001618 eV added-field ion interaction -4.786828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54144E+01 rms(broyden)= 0.54142E+01 rms(prec ) = 0.70454E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7096 1.7140 0.6054 0.3943 0.1246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.86382499 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -402711.63559813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.86881271 PAW double counting = 60852.43819075 -59232.11361692 entropy T*S EENTRO = -0.00012099 eigenvalues EBANDS = -2866.37874799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.70407076 eV energy without entropy = -409.70394977 energy(sigma->0) = -409.70403043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10268 total energy-change (2. order) : 0.2138940E+02 (-0.3839785E+01) number of electron 674.0000012 magnetization 58.5523865 augmentation part 200.2314415 magnetization 43.8483502 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.930880 electrons x Angstroem Tr[quadrupol] -14432.726759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.109071 eV added-field ion interaction -50.824370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38061E+01 rms(broyden)= 0.38054E+01 rms(prec ) = 0.53885E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7087 1.8855 0.5788 0.5565 0.3944 0.1281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.71883019 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403264.57826648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.69902539 PAW double counting = 61278.44657013 -59651.16951399 entropy T*S EENTRO = 0.00847653 eigenvalues EBANDS = -2253.69297520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.31466862 eV energy without entropy = -388.32314515 energy(sigma->0) = -388.31749413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10426 total energy-change (2. order) :-0.9681260E+01 (-0.2498183E+01) number of electron 674.0000012 magnetization 56.9535740 augmentation part 199.2763011 magnetization 41.2897123 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.106158 electrons x Angstroem Tr[quadrupol] -14442.131643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000330 eV added-field ion interaction 3.744467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51352E+01 rms(broyden)= 0.51350E+01 rms(prec ) = 0.67387E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6841 2.1782 0.7281 0.4359 0.4359 0.1309 0.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.39640843 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403447.09063776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85125684 PAW double counting = 61760.66845472 -60135.33022080 entropy T*S EENTRO = -0.01375776 eigenvalues EBANDS = -2135.73061679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.99592829 eV energy without entropy = -397.98217053 energy(sigma->0) = -397.99134237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9910 total energy-change (2. order) : 0.2183537E+02 (-0.7584610E+00) number of electron 674.0000012 magnetization 56.1186419 augmentation part 200.4865995 magnetization 40.2983270 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.417794 electrons x Angstroem Tr[quadrupol] -14434.739437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005106 eV added-field ion interaction 14.736714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30555E+01 rms(broyden)= 0.30547E+01 rms(prec ) = 0.38597E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6367 2.0386 0.6655 0.6655 0.3452 0.3452 0.1295 0.2673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.38387844 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403284.07488569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99555076 PAW double counting = 62468.88019414 -60852.46009738 entropy T*S EENTRO = 0.00831635 eigenvalues EBANDS = -2279.14670196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.16056054 eV energy without entropy = -376.16887688 energy(sigma->0) = -376.16333265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10185 total energy-change (2. order) : 0.3056301E+00 (-0.3196403E+00) number of electron 674.0000012 magnetization 55.3546779 augmentation part 200.9018555 magnetization 38.9236698 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.425810 electrons x Angstroem Tr[quadrupol] -14431.718897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005304 eV added-field ion interaction 11.208114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26703E+01 rms(broyden)= 0.26703E+01 rms(prec ) = 0.35495E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6054 2.0903 0.6408 0.4828 0.4828 0.3972 0.3972 0.1298 0.2224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.85508047 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403211.76036239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.56926501 PAW double counting = 62163.88671261 -60544.52594647 entropy T*S EENTRO = 0.00437243 eigenvalues EBANDS = -2349.13723689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.85493040 eV energy without entropy = -375.85930283 energy(sigma->0) = -375.85638787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10222 total energy-change (2. order) : 0.1780659E+01 (-0.1661513E+00) number of electron 674.0000012 magnetization 54.1708581 augmentation part 200.9618021 magnetization 38.3358018 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.334518 electrons x Angstroem Tr[quadrupol] -14429.065779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003274 eV added-field ion interaction 11.799346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16589E+01 rms(broyden)= 0.16588E+01 rms(prec ) = 0.19837E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6021 2.1423 0.6452 0.6452 0.6455 0.3819 0.3819 0.1297 0.2234 0.2234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.44834282 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403157.07395023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.25527189 PAW double counting = 62261.29098038 -60642.84186645 entropy T*S EENTRO = -0.01031749 eigenvalues EBANDS = -2399.39591665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.07427091 eV energy without entropy = -374.06395342 energy(sigma->0) = -374.07083175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10451 total energy-change (2. order) :-0.2257697E+01 (-0.1256754E+00) number of electron 674.0000012 magnetization 52.2865195 augmentation part 201.0399068 magnetization 36.3371365 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.265199 electrons x Angstroem Tr[quadrupol] -14425.458549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002058 eV added-field ion interaction 9.354286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12558E+01 rms(broyden)= 0.12557E+01 rms(prec ) = 0.14019E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6156 2.1079 0.7553 0.7553 0.6294 0.6294 0.3575 0.3575 0.1297 0.2331 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.00449932 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403091.74254360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.50922461 PAW double counting = 62393.33312592 -60776.22882643 entropy T*S EENTRO = -0.00412588 eigenvalues EBANDS = -2460.45650676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.33196801 eV energy without entropy = -376.32784213 energy(sigma->0) = -376.33059272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10541 total energy-change (2. order) :-0.5553209E+01 (-0.1194774E+00) number of electron 674.0000012 magnetization 50.0129350 augmentation part 200.9369394 magnetization 34.5008711 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.237495 electrons x Angstroem Tr[quadrupol] -14424.566991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001650 eV added-field ion interaction 5.542720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14641E+01 rms(broyden)= 0.14640E+01 rms(prec ) = 0.18126E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6436 1.9584 1.0626 1.0626 0.6577 0.6577 0.4340 0.3420 0.3420 0.1297 0.2459 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.19334034 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403089.77578536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.74206390 PAW double counting = 62276.86981943 -60657.73191830 entropy T*S EENTRO = -0.01123775 eigenvalues EBANDS = -2463.42464425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.88517716 eV energy without entropy = -381.87393942 energy(sigma->0) = -381.88143125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10894 total energy-change (2. order) :-0.3602770E+01 (-0.1397996E+00) number of electron 674.0000012 magnetization 47.3177320 augmentation part 200.6313630 magnetization 31.8162186 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.233330 electrons x Angstroem Tr[quadrupol] -14425.399369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001593 eV added-field ion interaction 4.053178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11668E+01 rms(broyden)= 0.11667E+01 rms(prec ) = 0.14513E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6703 1.8178 1.8178 0.9362 0.6700 0.6700 0.6404 0.3456 0.3456 0.1297 0.2614 0.2251 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.70385570 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403127.63912707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.62837931 PAW double counting = 62157.37953756 -60535.77207387 entropy T*S EENTRO = -0.00501412 eigenvalues EBANDS = -2428.03668938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.48794705 eV energy without entropy = -385.48293293 energy(sigma->0) = -385.48627567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10958 total energy-change (2. order) :-0.4476559E+01 (-0.1213252E+00) number of electron 674.0000012 magnetization 45.1626576 augmentation part 200.3908161 magnetization 30.3289755 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.264169 electrons x Angstroem Tr[quadrupol] -14426.258005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002042 eV added-field ion interaction 4.588889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85511E+00 rms(broyden)= 0.85509E+00 rms(prec ) = 0.10370E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6736 1.9772 1.9772 0.9000 0.6608 0.6608 0.6774 0.3555 0.3555 0.4102 0.1297 0.2356 0.2356 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.23911831 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403157.06893299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.40930906 PAW double counting = 62148.79906329 -60526.30288511 entropy T*S EENTRO = -0.00788885 eigenvalues EBANDS = -2401.28547472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.96450619 eV energy without entropy = -389.95661734 energy(sigma->0) = -389.96187657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10479 total energy-change (2. order) :-0.3279019E+01 (-0.5464318E-01) number of electron 674.0000012 magnetization 41.7803471 augmentation part 200.3920033 magnetization 27.6209542 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.296007 electrons x Angstroem Tr[quadrupol] -14426.264063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002563 eV added-field ion interaction 4.258779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76098E+00 rms(broyden)= 0.76097E+00 rms(prec ) = 0.93489E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6995 2.1092 2.1092 0.6922 0.6922 0.8258 0.8258 0.7237 0.3540 0.3540 0.1297 0.3256 0.2475 0.2215 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.90848675 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403156.11227932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.85509718 PAW double counting = 62182.85433689 -60560.81956935 entropy T*S EENTRO = -0.01222561 eigenvalues EBANDS = -2402.17055676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.24352541 eV energy without entropy = -393.23129980 energy(sigma->0) = -393.23945020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11495 total energy-change (2. order) :-0.3862209E+01 (-0.1112180E+00) number of electron 674.0000012 magnetization 38.4526584 augmentation part 200.4712915 magnetization 25.5646776 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.305842 electrons x Angstroem Tr[quadrupol] -14426.524188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002736 eV added-field ion interaction 12.612885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75362E+00 rms(broyden)= 0.75361E+00 rms(prec ) = 0.92045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7205 2.2365 2.2365 1.0013 1.0013 0.7023 0.7023 0.5741 0.5741 0.3497 0.3497 0.1297 0.3032 0.2410 0.2232 0.1822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.26241938 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403147.55613185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.06499914 PAW double counting = 62190.34737111 -60568.95640139 entropy T*S EENTRO = -0.01626613 eigenvalues EBANDS = -2419.50490952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.10573444 eV energy without entropy = -397.08946831 energy(sigma->0) = -397.10031240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11814 total energy-change (2. order) :-0.2985387E+01 (-0.1133845E+00) number of electron 674.0000012 magnetization 35.2362185 augmentation part 200.4749217 magnetization 23.6457686 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.284212 electrons x Angstroem Tr[quadrupol] -14427.063171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002363 eV added-field ion interaction 13.416854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71189E+00 rms(broyden)= 0.71188E+00 rms(prec ) = 0.85222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7435 2.3864 2.3864 1.1933 1.1933 0.6823 0.6823 0.6498 0.6498 0.3506 0.3506 0.3328 0.1297 0.2581 0.2480 0.2201 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.06676191 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403151.63965194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.97722987 PAW double counting = 62149.52380994 -60528.06873056 entropy T*S EENTRO = -0.01864591 eigenvalues EBANDS = -2417.18507936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.09112123 eV energy without entropy = -400.07247531 energy(sigma->0) = -400.08490592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11832 total energy-change (2. order) :-0.2671021E+01 (-0.9739910E-01) number of electron 674.0000012 magnetization 30.4783548 augmentation part 200.3677296 magnetization 20.0967390 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.234771 electrons x Angstroem Tr[quadrupol] -14427.977037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001612 eV added-field ion interaction 12.483818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65678E+00 rms(broyden)= 0.65677E+00 rms(prec ) = 0.77331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8064 3.3507 2.3518 1.4028 1.4028 0.6759 0.6759 0.7050 0.7050 0.4532 0.3518 0.3518 0.1297 0.2997 0.2457 0.2229 0.1823 0.2013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.13447672 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403167.03732942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.02839127 PAW double counting = 62090.31233809 -60468.45881158 entropy T*S EENTRO = -0.01746811 eigenvalues EBANDS = -2401.97692379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.76214202 eV energy without entropy = -402.74467390 energy(sigma->0) = -402.75631931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12590 total energy-change (2. order) :-0.3325858E+01 (-0.1593439E+00) number of electron 674.0000012 magnetization 26.2432878 augmentation part 200.1785074 magnetization 17.8436366 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.120341 electrons x Angstroem Tr[quadrupol] -14429.312170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000424 eV added-field ion interaction 5.680940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60878E+00 rms(broyden)= 0.60877E+00 rms(prec ) = 0.70873E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8525 4.3022 2.4763 1.4656 1.4656 0.6793 0.6793 0.7181 0.7181 0.5569 0.3518 0.3518 0.1297 0.3113 0.3054 0.2408 0.2231 0.1824 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.33278731 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403195.73486312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.52127297 PAW double counting = 61976.70529712 -60354.11549678 entropy T*S EENTRO = -0.02362065 eigenvalues EBANDS = -2368.02656205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.08800037 eV energy without entropy = -406.06437973 energy(sigma->0) = -406.08012682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12143 total energy-change (2. order) :-0.2534902E+01 (-0.1003589E+00) number of electron 674.0000012 magnetization 25.1972802 augmentation part 200.0571383 magnetization 18.8248187 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.048515 electrons x Angstroem Tr[quadrupol] -14430.832656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction -2.290238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64863E+00 rms(broyden)= 0.64862E+00 rms(prec ) = 0.76035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8083 4.2850 2.4558 1.4609 1.4609 0.6791 0.6791 0.7187 0.7187 0.5590 0.3518 0.3518 0.1297 0.3189 0.3004 0.2413 0.2230 0.1824 0.1885 0.0523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.36196441 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403222.41547964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.52496403 PAW double counting = 61855.95465847 -60232.81054145 entropy T*S EENTRO = -0.02628522 eigenvalues EBANDS = -2334.46536784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.62290242 eV energy without entropy = -408.59661719 energy(sigma->0) = -408.61414067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10568 total energy-change (2. order) :-0.2807040E+00 (-0.8161233E-02) number of electron 674.0000012 magnetization 26.5399886 augmentation part 200.0312725 magnetization 20.6964527 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.099548 electrons x Angstroem Tr[quadrupol] -14431.295623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000290 eV added-field ion interaction -4.699364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64582E+00 rms(broyden)= 0.64581E+00 rms(prec ) = 0.75957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8145 4.3638 2.3390 1.4338 1.4338 0.7692 0.6805 0.6805 0.7323 0.7323 0.5919 0.3516 0.3516 0.3465 0.1297 0.3014 0.2396 0.2265 0.2169 0.1824 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.95261666 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403229.81625618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.33442721 PAW double counting = 61826.53221813 -60203.28906256 entropy T*S EENTRO = -0.02439914 eigenvalues EBANDS = -2324.84633541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.90360645 eV energy without entropy = -408.87920731 energy(sigma->0) = -408.89547340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10302 total energy-change (2. order) : 0.7016834E+00 (-0.5582736E-02) number of electron 674.0000012 magnetization 27.6440143 augmentation part 200.0588872 magnetization 21.1027248 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.034272 electrons x Angstroem Tr[quadrupol] -14430.620253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -1.617906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66666E+00 rms(broyden)= 0.66666E+00 rms(prec ) = 0.78904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8142 4.3643 2.3239 1.3583 1.4236 1.4236 0.6818 0.6818 0.7369 0.7369 0.5952 0.3515 0.3515 0.3410 0.1297 0.3071 0.2361 0.2242 0.2302 0.2302 0.1824 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.03433028 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403218.87663936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.97038696 PAW double counting = 61865.35353957 -60242.25456095 entropy T*S EENTRO = -0.02617940 eigenvalues EBANDS = -2338.65598496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.20192304 eV energy without entropy = -408.17574364 energy(sigma->0) = -408.19319658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10568 total energy-change (2. order) : 0.5372521E+00 (-0.4155908E-02) number of electron 674.0000012 magnetization 29.8371283 augmentation part 200.0784769 magnetization 22.6882617 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.013825 electrons x Angstroem Tr[quadrupol] -14430.107115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.652647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65973E+00 rms(broyden)= 0.65973E+00 rms(prec ) = 0.78411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8894 4.3756 3.2323 2.3569 1.4019 1.4019 0.6859 0.6859 0.7511 0.7511 0.5448 0.5448 0.3516 0.3516 0.4124 0.1297 0.2969 0.2740 0.2416 0.2229 0.1901 0.1822 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.30491258 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403210.62974491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.46981045 PAW double counting = 61887.72738662 -60264.66981742 entropy T*S EENTRO = -0.02677430 eigenvalues EBANDS = -2349.09362877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.66467092 eV energy without entropy = -407.63789663 energy(sigma->0) = -407.65574616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11522 total energy-change (2. order) : 0.6399031E+00 (-0.7127528E-02) number of electron 674.0000012 magnetization 34.3915326 augmentation part 200.1004202 magnetization 26.0549327 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.090762 electrons x Angstroem Tr[quadrupol] -14429.262926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000241 eV added-field ion interaction 4.284600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63556E+00 rms(broyden)= 0.63556E+00 rms(prec ) = 0.75529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0294 6.0303 4.7623 2.4028 1.3932 1.3932 0.6873 0.6873 0.7384 0.7384 0.7533 0.7533 0.5881 0.3516 0.3516 0.3567 0.1297 0.2999 0.2435 0.2477 0.2226 0.1824 0.1877 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.93662987 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403197.61715481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.13084383 PAW double counting = 61909.51648461 -60286.39622732 entropy T*S EENTRO = -0.02208242 eigenvalues EBANDS = -2365.82644643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.02476785 eV energy without entropy = -407.00268543 energy(sigma->0) = -407.01740704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13236 total energy-change (2. order) : 0.4345487E+00 (-0.1685083E-01) number of electron 674.0000012 magnetization 34.2708639 augmentation part 200.0893986 magnetization 24.1824717 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.216848 electrons x Angstroem Tr[quadrupol] -14427.636469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001376 eV added-field ion interaction 8.295796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68247E+00 rms(broyden)= 0.68246E+00 rms(prec ) = 0.78083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9526 4.9348 4.9065 2.3785 1.3941 1.3941 0.6870 0.6870 0.7330 0.7330 0.7364 0.7364 0.5806 0.3516 0.3516 0.3563 0.2129 0.1297 0.2999 0.2431 0.2482 0.2226 0.1824 0.1878 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.94669137 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403177.88944149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.97383350 PAW double counting = 61926.99554363 -60303.71636189 entropy T*S EENTRO = -0.00768559 eigenvalues EBANDS = -2390.14598353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.59021919 eV energy without entropy = -406.58253360 energy(sigma->0) = -406.58765733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10334 total energy-change (2. order) :-0.1909622E+00 (-0.3829223E-03) number of electron 674.0000012 magnetization 23.2145964 augmentation part 200.0891254 magnetization 13.1603298 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.209753 electrons x Angstroem Tr[quadrupol] -14427.734297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001287 eV added-field ion interaction 8.650196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68180E+00 rms(broyden)= 0.68180E+00 rms(prec ) = 0.78139E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9769 6.8101 2.2546 2.2546 2.3105 1.4021 1.4021 0.8461 0.8461 0.6860 0.6860 0.6544 0.6544 0.5768 0.3516 0.3516 0.3528 0.1297 0.3058 0.2857 0.2508 0.2421 0.2227 0.1824 0.1880 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.30117962 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403178.57876036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.77950855 PAW double counting = 61925.86176672 -60302.57029116 entropy T*S EENTRO = -0.00790206 eigenvalues EBANDS = -2389.81986748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.78118135 eV energy without entropy = -406.77327929 energy(sigma->0) = -406.77854733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17355 total energy-change (2. order) :-0.2419807E+01 (-0.1177077E+00) number of electron 674.0000012 magnetization 16.8340454 augmentation part 199.9758085 magnetization 11.1567000 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.115985 electrons x Angstroem Tr[quadrupol] -14432.625278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000394 eV added-field ion interaction -4.091118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54623E+00 rms(broyden)= 0.54619E+00 rms(prec ) = 0.57093E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0479 8.2986 2.7483 2.7483 2.2491 1.3943 1.3943 0.8782 0.8782 0.6854 0.6854 0.6766 0.6766 0.5711 0.3516 0.3516 0.3578 0.3578 0.1297 0.2994 0.2629 0.2456 0.2369 0.2229 0.1824 0.1879 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.56075958 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403252.41195503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.33295691 PAW double counting = 61806.89898016 -60183.31443393 entropy T*S EENTRO = -0.02946049 eigenvalues EBANDS = -2303.49102051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.20098849 eV energy without entropy = -409.17152800 energy(sigma->0) = -409.19116832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16515 total energy-change (2. order) :-0.1330719E+01 (-0.3768235E-01) number of electron 674.0000012 magnetization 13.1223817 augmentation part 199.5692430 magnetization 9.5995403 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.334658 electrons x Angstroem Tr[quadrupol] -14435.628701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003276 eV added-field ion interaction -11.804281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68336E+00 rms(broyden)= 0.68242E+00 rms(prec ) = 0.73493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0496 9.0216 2.8597 2.8597 2.2742 1.3974 1.3974 0.8487 0.8487 0.6854 0.6854 0.6902 0.6902 0.5873 0.3516 0.3516 0.3624 0.3624 0.1297 0.2930 0.2834 0.2446 0.2384 0.2229 0.1824 0.1879 0.1749 0.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.84471343 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403295.20854052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.17961726 PAW double counting = 61762.87934846 -60139.30082347 entropy T*S EENTRO = -0.01165537 eigenvalues EBANDS = -2253.16755205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.53170744 eV energy without entropy = -410.52005207 energy(sigma->0) = -410.52782232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15022 total energy-change (2. order) :-0.5411440E+00 (-0.1549721E-01) number of electron 674.0000012 magnetization 4.7630011 augmentation part 199.8709161 magnetization 2.6083280 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.391129 electrons x Angstroem Tr[quadrupol] -14436.408244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004475 eV added-field ion interaction -13.796171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47067E+00 rms(broyden)= 0.47038E+00 rms(prec ) = 0.50549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1629 12.8082 2.7964 2.7964 2.2068 1.4443 1.4443 0.6848 0.6848 0.8117 0.8117 0.7335 0.7335 0.6012 0.3528 0.3528 0.3487 0.3487 0.3869 0.3580 0.1297 0.2990 0.2431 0.2479 0.2226 0.1824 0.1880 0.1749 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.85162491 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403293.12397005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.76025471 PAW double counting = 61695.20101182 -60071.34058799 entropy T*S EENTRO = -0.00560892 eigenvalues EBANDS = -2253.66876077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07285147 eV energy without entropy = -411.06724255 energy(sigma->0) = -411.07098183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16354 total energy-change (2. order) :-0.1247932E+01 (-0.3866310E-01) number of electron 674.0000012 magnetization 5.2034100 augmentation part 199.2026367 magnetization 4.7752805 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.665552 electrons x Angstroem Tr[quadrupol] -14440.141695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012959 eV added-field ion interaction -19.504319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88431E+00 rms(broyden)= 0.88281E+00 rms(prec ) = 0.10272E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1191 12.6621 2.7807 2.7807 2.2220 1.4398 1.4398 0.6848 0.6848 0.7944 0.7944 0.7384 0.7384 0.6199 0.3515 0.3515 0.3549 0.3549 0.3846 0.3617 0.1297 0.2984 0.2429 0.2482 0.2226 0.1824 0.1880 0.1748 0.1669 0.0610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.13499325 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403342.22900678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.14192074 PAW double counting = 61652.60179864 -60029.04132730 entropy T*S EENTRO = 0.03412770 eigenvalues EBANDS = -2199.21647422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.32078314 eV energy without entropy = -412.35491084 energy(sigma->0) = -412.33215904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11150 total energy-change (2. order) : 0.3901652E+00 (-0.1231147E-02) number of electron 674.0000012 magnetization 7.6069826 augmentation part 199.2978965 magnetization 6.9529340 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.610497 electrons x Angstroem Tr[quadrupol] -14438.559001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010903 eV added-field ion interaction -39.748731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81300E+00 rms(broyden)= 0.81298E+00 rms(prec ) = 0.94719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1016 12.5906 2.6982 2.6982 2.2154 1.4948 1.4948 0.7574 0.7574 0.6808 0.6808 0.6423 0.6423 0.6822 0.6495 0.6495 0.3516 0.3516 0.3858 0.3542 0.2991 0.1297 0.2437 0.2467 0.2226 0.2040 0.2040 0.1881 0.1824 0.1750 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.89263605 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403330.53175153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.28966877 PAW double counting = 61642.72402723 -60019.14771930 entropy T*S EENTRO = 0.02591183 eigenvalues EBANDS = -2190.43657579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.93061792 eV energy without entropy = -411.95652975 energy(sigma->0) = -411.93925519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13661 total energy-change (2. order) :-0.4784048E+00 (-0.5179771E-02) number of electron 674.0000012 magnetization 7.1536067 augmentation part 200.0287618 magnetization 6.0759718 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.460601 electrons x Angstroem Tr[quadrupol] -14436.461860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006207 eV added-field ion interaction -38.234705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37505E+00 rms(broyden)= 0.37092E+00 rms(prec ) = 0.42824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1340 13.6653 2.7352 2.7352 2.0502 1.5734 1.5734 0.9280 0.9280 0.7950 0.7950 0.6862 0.6862 0.6404 0.6404 0.6307 0.4467 0.3516 0.3516 0.3707 0.3077 0.3077 0.1297 0.2460 0.2431 0.2227 0.1988 0.1988 0.1824 0.1880 0.1750 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.41135938 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403290.83004624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.47190048 PAW double counting = 61654.09504490 -60030.74101914 entropy T*S EENTRO = 0.00982223 eigenvalues EBANDS = -2231.07926913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.40902270 eV energy without entropy = -412.41884492 energy(sigma->0) = -412.41229677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14696 total energy-change (2. order) :-0.1401773E+01 (-0.6418702E-02) number of electron 674.0000012 magnetization 5.6884944 augmentation part 200.0232656 magnetization 4.7519365 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.473967 electrons x Angstroem Tr[quadrupol] -14436.248872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006572 eV added-field ion interaction -43.586591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33523E+00 rms(broyden)= 0.33504E+00 rms(prec ) = 0.38483E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1747 15.1659 2.7963 2.7963 1.9178 1.6883 1.6883 1.0966 1.0966 0.8369 0.8369 0.6857 0.6857 0.6118 0.6118 0.5530 0.4606 0.4606 0.3516 0.3516 0.3445 0.1297 0.3021 0.3021 0.2435 0.2460 0.2226 0.1975 0.1975 0.1824 0.1880 0.1749 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.05910770 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403287.06486604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00236319 PAW double counting = 61703.84704936 -60081.11475724 entropy T*S EENTRO = 0.01180953 eigenvalues EBANDS = -2228.80468702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.81079570 eV energy without entropy = -413.82260523 energy(sigma->0) = -413.81473221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14459 total energy-change (2. order) :-0.8365027E+00 (-0.5876518E-02) number of electron 674.0000012 magnetization 3.7052340 augmentation part 200.0336313 magnetization 2.9493740 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.561130 electrons x Angstroem Tr[quadrupol] -14437.393688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009211 eV added-field ion interaction -29.837740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30162E+00 rms(broyden)= 0.30161E+00 rms(prec ) = 0.34718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2343 17.5874 2.7187 2.7187 1.8425 1.8425 1.7415 1.2162 1.2162 0.8470 0.8470 0.6853 0.6853 0.6265 0.6265 0.5576 0.5576 0.5545 0.3516 0.3516 0.3696 0.3227 0.3022 0.1297 0.1992 0.1992 0.2444 0.2444 0.2226 0.2110 0.1824 0.1880 0.1750 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.80531923 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403278.74668486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.05648999 PAW double counting = 61723.07148163 -60100.70525955 entropy T*S EENTRO = 0.00788817 eigenvalues EBANDS = -2250.38971784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.64729841 eV energy without entropy = -414.65518658 energy(sigma->0) = -414.64992780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13336 total energy-change (2. order) :-0.2989721E+00 (-0.3276023E-02) number of electron 674.0000012 magnetization 1.4729120 augmentation part 200.0520234 magnetization 1.0692780 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.619772 electrons x Angstroem Tr[quadrupol] -14438.460208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011237 eV added-field ion interaction -20.011871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28673E+00 rms(broyden)= 0.28673E+00 rms(prec ) = 0.34983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2851 19.9207 2.5739 2.5739 2.0597 2.0597 1.5560 1.3501 1.3501 0.6854 0.6854 0.7777 0.7777 0.7390 0.7390 0.5863 0.5703 0.5703 0.3516 0.3516 0.3851 0.3357 0.3004 0.1297 0.2682 0.2484 0.2422 0.2227 0.1979 0.1979 0.1880 0.1824 0.1689 0.1751 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.62916271 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403275.38599721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.65892020 PAW double counting = 61719.92905332 -60097.72389953 entropy T*S EENTRO = 0.00414508 eigenvalues EBANDS = -2263.31083995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94627055 eV energy without entropy = -414.95041563 energy(sigma->0) = -414.94765224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13052 total energy-change (2. order) :-0.1515682E+00 (-0.2828153E-02) number of electron 674.0000012 magnetization 1.1728876 augmentation part 200.0758556 magnetization 1.2225055 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.668281 electrons x Angstroem Tr[quadrupol] -14439.168698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013065 eV added-field ion interaction -15.596513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29140E+00 rms(broyden)= 0.29140E+00 rms(prec ) = 0.37521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2824 20.4773 2.5346 2.5346 2.1555 2.1555 1.6403 1.3696 1.3696 0.6857 0.6857 0.7964 0.7964 0.7342 0.7342 0.6161 0.5668 0.5668 0.3516 0.3516 0.4274 0.3516 0.1297 0.2946 0.2946 0.2744 0.2445 0.2445 0.2226 0.1986 0.1986 0.1824 0.1880 0.1748 0.1692 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.04269293 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403271.06286473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.35987736 PAW double counting = 61717.46258586 -60095.47682988 entropy T*S EENTRO = 0.00537065 eigenvalues EBANDS = -2271.68185578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.09783877 eV energy without entropy = -415.10320942 energy(sigma->0) = -415.09962899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11165 total energy-change (2. order) :-0.2404973E+00 (-0.8693054E-03) number of electron 674.0000012 magnetization 1.1616809 augmentation part 200.0705895 magnetization 1.2295442 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.674192 electrons x Angstroem Tr[quadrupol] -14439.128569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013297 eV added-field ion interaction -11.711401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25203E+00 rms(broyden)= 0.25202E+00 rms(prec ) = 0.32099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2967 20.9151 2.5334 2.5334 2.4242 2.4242 1.7434 1.3480 1.3480 0.8822 0.8822 0.6868 0.6868 0.7254 0.7254 0.6128 0.6128 0.5735 0.5735 0.3516 0.3516 0.3790 0.3790 0.1297 0.3197 0.3031 0.2467 0.2467 0.2421 0.2227 0.1985 0.1985 0.1824 0.1880 0.1749 0.1679 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.92757232 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403261.78246058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.00101181 PAW double counting = 61721.05418326 -60099.17937419 entropy T*S EENTRO = 0.00546798 eigenvalues EBANDS = -2284.61792150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.33833607 eV energy without entropy = -415.34380405 energy(sigma->0) = -415.34015873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11277 total energy-change (2. order) :-0.2556784E+00 (-0.9114801E-03) number of electron 674.0000012 magnetization 1.2431125 augmentation part 199.9353380 magnetization 1.1373930 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.679643 electrons x Angstroem Tr[quadrupol] -14438.779632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013513 eV added-field ion interaction -9.778313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25006E+00 rms(broyden)= 0.24977E+00 rms(prec ) = 0.29216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3012 21.5132 2.5444 2.5444 2.4802 2.4802 1.8155 1.3664 1.3664 0.9577 0.9577 0.7564 0.7564 0.6864 0.6864 0.6141 0.6141 0.5550 0.5441 0.5441 0.3516 0.3516 0.3744 0.3310 0.1297 0.2939 0.2939 0.2472 0.2472 0.2411 0.2227 0.1988 0.1988 0.1824 0.1880 0.1749 0.1684 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.86044496 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403249.35576625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.60961098 PAW double counting = 61732.63550467 -60110.91307909 entropy T*S EENTRO = -0.00028747 eigenvalues EBANDS = -2298.68362710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.59401449 eV energy without entropy = -415.59372702 energy(sigma->0) = -415.59391867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10932 total energy-change (2. order) :-0.2150513E+00 (-0.6623910E-03) number of electron 674.0000012 magnetization 1.2470396 augmentation part 200.0324545 magnetization 1.1041126 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.657182 electrons x Angstroem Tr[quadrupol] -14438.140262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012635 eV added-field ion interaction -9.455145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16864E+00 rms(broyden)= 0.16858E+00 rms(prec ) = 0.19173E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3086 22.0570 2.5193 2.5193 2.5328 2.5328 1.8650 1.3916 1.3916 1.0434 1.0434 0.7749 0.7749 0.6858 0.6858 0.6747 0.6747 0.5911 0.5911 0.6001 0.3516 0.3516 0.4295 0.3605 0.1297 0.3122 0.3122 0.2994 0.1987 0.1987 0.2455 0.2455 0.2411 0.2227 0.1824 0.1880 0.1749 0.1681 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.18449090 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403232.53970122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.27565805 PAW double counting = 61733.29009087 -60111.66116828 entropy T*S EENTRO = 0.00189084 eigenvalues EBANDS = -2315.61351172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80906575 eV energy without entropy = -415.81095659 energy(sigma->0) = -415.80969603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10845 total energy-change (2. order) :-0.1847757E+00 (-0.5687740E-03) number of electron 674.0000012 magnetization 0.9762441 augmentation part 200.0849107 magnetization 0.8936482 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.617538 electrons x Angstroem Tr[quadrupol] -14436.803870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011156 eV added-field ion interaction -25.467227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13109E+00 rms(broyden)= 0.13103E+00 rms(prec ) = 0.15250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3266 22.6586 2.8762 2.8762 2.5137 2.5137 1.7668 1.4151 1.4151 1.1410 1.1410 0.6859 0.6859 0.7645 0.7645 0.7558 0.7558 0.5999 0.5999 0.5573 0.5573 0.3516 0.3516 0.3656 0.3656 0.1297 0.3086 0.3086 0.1988 0.1988 0.2795 0.2227 0.2455 0.2455 0.2407 0.1824 0.1880 0.1749 0.1681 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.17388751 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403218.00408399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01000061 PAW double counting = 61732.09419095 -60110.51354450 entropy T*S EENTRO = 0.00138021 eigenvalues EBANDS = -2314.00885707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99384147 eV energy without entropy = -415.99522168 energy(sigma->0) = -415.99430154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11233 total energy-change (2. order) :-0.3205265E-01 (-0.5577639E-03) number of electron 674.0000012 magnetization 0.8849098 augmentation part 200.1447991 magnetization 0.9051907 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.588916 electrons x Angstroem Tr[quadrupol] -14436.551573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010146 eV added-field ion interaction -15.501356 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94776E-01 rms(broyden)= 0.94630E-01 rms(prec ) = 0.10518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3120 22.7354 2.9630 2.9630 2.5208 2.5208 1.7133 1.4732 1.4732 1.1271 1.1271 0.8021 0.8021 0.6860 0.6860 0.7607 0.7607 0.5868 0.5868 0.5526 0.5526 0.3516 0.3516 0.4233 0.3902 0.1297 0.3320 0.3012 0.3012 0.1987 0.1987 0.2752 0.2227 0.2455 0.2455 0.2405 0.1824 0.1880 0.1749 0.1681 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.14076877 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403200.77914171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90061109 PAW double counting = 61736.08887086 -60114.57891391 entropy T*S EENTRO = 0.00318640 eigenvalues EBANDS = -2341.05446045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02589412 eV energy without entropy = -416.02908051 energy(sigma->0) = -416.02695625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10520 total energy-change (2. order) :-0.1052965E+00 (-0.2062121E-03) number of electron 674.0000012 magnetization 0.8673140 augmentation part 200.1540124 magnetization 0.8867479 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.565323 electrons x Angstroem Tr[quadrupol] -14436.267693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009350 eV added-field ion interaction -11.506952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79786E-01 rms(broyden)= 0.79770E-01 rms(prec ) = 0.86269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3102 22.7734 3.0596 3.0596 2.5323 2.5323 1.6746 1.6330 1.6330 1.0501 1.0501 0.9571 0.9571 0.6863 0.6863 0.7368 0.7368 0.6388 0.6388 0.5600 0.5600 0.5655 0.3516 0.3516 0.3853 0.1297 0.3516 0.1988 0.1988 0.3122 0.3122 0.3013 0.2681 0.2227 0.2455 0.2455 0.2406 0.1824 0.1880 0.1749 0.1681 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.13596964 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403190.22091056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75630715 PAW double counting = 61741.26084263 -60119.80111806 entropy T*S EENTRO = 0.00191424 eigenvalues EBANDS = -2355.51738048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13119061 eV energy without entropy = -416.13310485 energy(sigma->0) = -416.13182869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12173 total energy-change (2. order) :-0.1383566E+00 (-0.6085175E-03) number of electron 674.0000012 magnetization 0.7866789 augmentation part 200.1744948 magnetization 0.7758182 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.501444 electrons x Angstroem Tr[quadrupol] -14434.711587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007356 eV added-field ion interaction -19.183395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59637E-01 rms(broyden)= 0.59623E-01 rms(prec ) = 0.63459E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3165 22.7667 3.2169 3.2169 2.5363 2.5363 1.9114 1.9114 1.6638 1.1905 1.1905 0.8949 0.8949 0.6862 0.6862 0.7441 0.7441 0.6710 0.6710 0.6042 0.5552 0.5552 0.5175 0.3516 0.3516 0.3632 0.3632 0.1297 0.3083 0.3083 0.1988 0.1988 0.2803 0.2227 0.2456 0.2456 0.2413 0.2365 0.1824 0.1880 0.1749 0.1681 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.46151989 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403165.16417451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52834638 PAW double counting = 61750.23228612 -60128.86739501 entropy T*S EENTRO = 0.00075425 eigenvalues EBANDS = -2372.71406916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26954722 eV energy without entropy = -416.27030147 energy(sigma->0) = -416.26979864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12343 total energy-change (2. order) :-0.1000713E+00 (-0.6619719E-03) number of electron 674.0000012 magnetization 0.6600742 augmentation part 200.1913458 magnetization 0.6318643 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.441724 electrons x Angstroem Tr[quadrupol] -14433.536337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005708 eV added-field ion interaction -18.216668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56037E-01 rms(broyden)= 0.56028E-01 rms(prec ) = 0.60621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 22.7456 4.0437 2.9137 2.5342 2.5342 2.0935 2.0935 1.6610 1.2362 1.2362 0.8436 0.8436 0.6861 0.6861 0.7488 0.7488 0.6838 0.6838 0.6395 0.6395 0.5802 0.5802 0.3516 0.3516 0.3706 0.3706 0.1297 0.3082 0.3082 0.2941 0.1988 0.1988 0.2619 0.2227 0.2455 0.2455 0.2404 0.1880 0.1824 0.1749 0.1681 0.1666 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.42989495 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403139.99952531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34758210 PAW double counting = 61757.63340531 -60136.33776218 entropy T*S EENTRO = 0.00034829 eigenvalues EBANDS = -2398.69674650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36961851 eV energy without entropy = -416.36996680 energy(sigma->0) = -416.36973461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11984 total energy-change (2. order) :-0.6089109E-01 (-0.5756302E-03) number of electron 674.0000012 magnetization 0.5406951 augmentation part 200.2026105 magnetization 0.5100759 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.396946 electrons x Angstroem Tr[quadrupol] -14432.723660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004610 eV added-field ion interaction -15.185681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44157E-01 rms(broyden)= 0.44153E-01 rms(prec ) = 0.47852E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3152 22.7074 4.4353 2.9860 2.5311 2.5311 2.1722 2.1722 1.6836 1.2529 1.2529 0.8579 0.8579 0.6861 0.6861 0.7542 0.7542 0.6921 0.6921 0.6803 0.6803 0.6034 0.6034 0.4890 0.3516 0.3516 0.3602 0.3602 0.1297 0.3086 0.3086 0.1988 0.1988 0.2840 0.2227 0.2519 0.2455 0.2455 0.2405 0.1824 0.1880 0.1749 0.1681 0.1666 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.46198051 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403120.51657095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23558659 PAW double counting = 61761.65748973 -60140.39753998 entropy T*S EENTRO = 0.00027770 eigenvalues EBANDS = -2421.12491802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43050960 eV energy without entropy = -416.43078730 energy(sigma->0) = -416.43060217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11577 total energy-change (2. order) :-0.6214166E-01 (-0.4484656E-03) number of electron 674.0000012 magnetization -0.2715331 augmentation part 200.2076264 magnetization -0.2964491 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.373818 electrons x Angstroem Tr[quadrupol] -14432.381342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004088 eV added-field ion interaction -10.954916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37023E-01 rms(broyden)= 0.37022E-01 rms(prec ) = 0.40319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 23.3542 3.9478 2.4826 2.4826 2.7062 1.9179 1.9179 1.3449 1.3449 0.7485 0.7485 0.7557 0.7557 0.7276 0.7276 0.6510 0.6510 0.5933 0.5933 0.3940 0.3940 0.1704 0.1704 0.3622 0.3622 0.3311 0.3122 0.3051 0.2800 0.1666 0.1666 0.1644 0.1662 0.1754 0.1883 0.1832 0.2268 0.2419 0.2479 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.69326720 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403109.76664877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16019132 PAW double counting = 61762.17358438 -60140.91185836 entropy T*S EENTRO = 0.00028808 eigenvalues EBANDS = -2436.09465994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49265126 eV energy without entropy = -416.49293934 energy(sigma->0) = -416.49274729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13603 total energy-change (2. order) :-0.1033893E+00 (-0.1632756E-02) number of electron 674.0000012 magnetization -0.1591446 augmentation part 200.2045973 magnetization -0.0331844 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.399045 electrons x Angstroem Tr[quadrupol] -14432.396320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004658 eV added-field ion interaction -12.884790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42118E-01 rms(broyden)= 0.42116E-01 rms(prec ) = 0.44490E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 23.3175 4.9251 2.9853 2.4685 2.4685 1.8351 1.6965 1.6965 1.2210 0.7518 0.7518 0.7736 0.7736 0.6847 0.6847 0.6491 0.6491 0.6159 0.6159 0.4156 0.4156 0.1694 0.1694 0.3797 0.3797 0.3534 0.3264 0.3095 0.3036 0.1679 0.1679 0.1645 0.1662 0.1754 0.1884 0.1833 0.2778 0.2270 0.2419 0.2445 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.76282278 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403112.23206171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08683714 PAW double counting = 61748.91272128 -60127.56778128 entropy T*S EENTRO = 0.00131441 eigenvalues EBANDS = -2431.81307804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59604058 eV energy without entropy = -416.59735499 energy(sigma->0) = -416.59647872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11335 total energy-change (2. order) :-0.2966044E-01 (-0.2600326E-03) number of electron 674.0000012 magnetization 0.1099322 augmentation part 200.2010099 magnetization 0.2017260 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.390120 electrons x Angstroem Tr[quadrupol] -14432.091659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004452 eV added-field ion interaction -11.432647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31870E-01 rms(broyden)= 0.31870E-01 rms(prec ) = 0.33053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3614 23.1477 6.0062 3.1212 2.4641 2.4641 1.7831 1.7831 1.7812 1.1390 0.9401 0.9401 0.7544 0.7544 0.6989 0.6989 0.7073 0.5909 0.5909 0.5741 0.5741 0.4553 0.3847 0.3847 0.1696 0.1696 0.3531 0.3531 0.3161 0.3161 0.3029 0.2784 0.1707 0.1707 0.1648 0.1662 0.1755 0.1837 0.1884 0.2278 0.2405 0.2448 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.21517167 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403106.01696341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05140430 PAW double counting = 61748.19579184 -60126.82634704 entropy T*S EENTRO = 0.00110475 eigenvalues EBANDS = -2439.49904797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62570102 eV energy without entropy = -416.62680578 energy(sigma->0) = -416.62606928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11658 total energy-change (2. order) :-0.4179125E-01 (-0.2702267E-03) number of electron 674.0000012 magnetization 0.1828242 augmentation part 200.1935941 magnetization 0.2071582 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.382442 electrons x Angstroem Tr[quadrupol] -14431.827562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004279 eV added-field ion interaction -10.066593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26867E-01 rms(broyden)= 0.26867E-01 rms(prec ) = 0.28411E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3765 23.1064 7.1974 3.1679 2.4727 2.4727 1.7130 1.7130 1.6116 1.6116 0.9652 0.9652 0.7602 0.7602 0.7023 0.7023 0.7723 0.6729 0.5622 0.5622 0.6092 0.5179 0.4001 0.4001 0.1708 0.1708 0.3676 0.3525 0.1710 0.1710 0.1648 0.1662 0.1755 0.1837 0.1884 0.3308 0.3231 0.3050 0.2935 0.2774 0.2279 0.2411 0.2439 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.58139917 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403101.72895486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02264955 PAW double counting = 61751.31851368 -60129.93109173 entropy T*S EENTRO = 0.00094900 eigenvalues EBANDS = -2445.18414191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66749228 eV energy without entropy = -416.66844128 energy(sigma->0) = -416.66780861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11649 total energy-change (2. order) :-0.5108919E-01 (-0.2109023E-03) number of electron 674.0000012 magnetization 0.0928458 augmentation part 200.1906770 magnetization 0.0857268 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.376851 electrons x Angstroem Tr[quadrupol] -14430.834541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004155 eV added-field ion interaction -24.536310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23136E-01 rms(broyden)= 0.23135E-01 rms(prec ) = 0.24891E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 23.2078 7.8576 3.1597 2.4709 2.4709 1.8311 1.8311 1.6154 1.6154 1.1595 0.7640 0.7640 0.8465 0.8465 0.6998 0.6998 0.6540 0.5479 0.5479 0.5464 0.5366 0.5366 0.4130 0.4130 0.1698 0.1698 0.3592 0.3531 0.1695 0.1695 0.1647 0.1662 0.1755 0.1837 0.1883 0.3343 0.3079 0.3079 0.2858 0.2722 0.2276 0.2420 0.2440 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.11180619 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403098.34477058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98116712 PAW double counting = 61756.07473545 -60134.70613336 entropy T*S EENTRO = 0.00086914 eigenvalues EBANDS = -2434.08944024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71858147 eV energy without entropy = -416.71945061 energy(sigma->0) = -416.71887118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10751 total energy-change (2. order) :-0.2722916E-01 (-0.5515963E-04) number of electron 674.0000012 magnetization 0.0465988 augmentation part 200.1935428 magnetization 0.0503308 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.382961 electrons x Angstroem Tr[quadrupol] -14430.432674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004290 eV added-field ion interaction -31.789806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18518E-01 rms(broyden)= 0.18518E-01 rms(prec ) = 0.19871E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2603 19.2363 6.2641 2.0087 2.0087 2.3268 1.8497 1.4501 1.3755 1.3755 1.1659 0.7660 0.7660 0.7680 0.7680 0.6477 0.6477 0.5480 0.5480 0.4633 0.4633 0.1641 0.1641 0.4051 0.4051 0.3551 0.1467 0.3293 0.3229 0.1663 0.1654 0.1750 0.1884 0.2076 0.2215 0.2215 0.2864 0.2765 0.2713 0.2468 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.85817411 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403097.12608124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94968506 PAW double counting = 61756.78912978 -60135.44478030 entropy T*S EENTRO = 0.00074197 eigenvalues EBANDS = -2428.02586483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74581063 eV energy without entropy = -416.74655260 energy(sigma->0) = -416.74605795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11101 total energy-change (2. order) :-0.3001447E-01 (-0.5979194E-04) number of electron 674.0000012 magnetization 0.0030011 augmentation part 200.1943340 magnetization 0.0101043 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.393050 electrons x Angstroem Tr[quadrupol] -14430.995739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004520 eV added-field ion interaction -22.072881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16590E-01 rms(broyden)= 0.16590E-01 rms(prec ) = 0.18738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2805 19.6564 7.0595 2.0174 2.0174 2.3081 1.9179 1.7520 1.3007 1.3007 1.2101 0.8364 0.8364 0.7577 0.7577 0.7484 0.6576 0.4703 0.4703 0.5128 0.5128 0.5164 0.4126 0.1670 0.1670 0.3483 0.3483 0.3330 0.1439 0.3059 0.1663 0.1654 0.1750 0.1882 0.2856 0.2783 0.2080 0.2177 0.2177 0.2590 0.2472 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.57487028 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403098.00119654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92053769 PAW double counting = 61756.01391277 -60134.67037038 entropy T*S EENTRO = 0.00067166 eigenvalues EBANDS = -2436.86743541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77582511 eV energy without entropy = -416.77649676 energy(sigma->0) = -416.77604899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11336 total energy-change (2. order) :-0.4111728E-01 (-0.6594498E-04) number of electron 674.0000012 magnetization 0.0548441 augmentation part 200.1955298 magnetization 0.0646436 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.398155 electrons x Angstroem Tr[quadrupol] -14430.363421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004638 eV added-field ion interaction -33.051078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14356E-01 rms(broyden)= 0.14355E-01 rms(prec ) = 0.16712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2899 19.6745 7.7772 2.0028 2.0028 2.1769 2.1769 1.8622 1.3998 1.3998 1.2266 0.9030 0.7690 0.7690 0.8041 0.8041 0.6286 0.4865 0.4865 0.5340 0.5340 0.5413 0.1628 0.1628 0.4133 0.3739 0.1437 0.3536 0.3430 0.3236 0.1654 0.1662 0.1750 0.1882 0.2071 0.2209 0.2209 0.2895 0.2817 0.2764 0.2496 0.2496 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.59655522 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403096.44760294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87869542 PAW double counting = 61755.84766591 -60134.50611307 entropy T*S EENTRO = 0.00066479 eigenvalues EBANDS = -2427.43999255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81694239 eV energy without entropy = -416.81760718 energy(sigma->0) = -416.81716398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10667 total energy-change (2. order) :-0.3062842E-01 (-0.3059532E-04) number of electron 674.0000012 magnetization 0.0527153 augmentation part 200.1952606 magnetization 0.0482822 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.400240 electrons x Angstroem Tr[quadrupol] -14430.063450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004686 eV added-field ion interaction -38.000760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12645E-01 rms(broyden)= 0.12645E-01 rms(prec ) = 0.15273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2973 19.6993 8.2843 2.0124 2.0124 2.2693 2.2693 1.8883 1.5230 1.5230 1.1436 1.0208 0.7761 0.7761 0.7949 0.7949 0.6500 0.6500 0.6224 0.4709 0.4709 0.5170 0.4427 0.1464 0.1464 0.4233 0.3562 0.3562 0.3345 0.1523 0.1652 0.1663 0.1750 0.3136 0.1883 0.2071 0.2295 0.2295 0.2890 0.2765 0.2765 0.2471 0.2471 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.64682478 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403095.62767574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85289884 PAW double counting = 61756.32155529 -60134.97606063 entropy T*S EENTRO = 0.00064744 eigenvalues EBANDS = -2423.31894561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84757081 eV energy without entropy = -416.84821825 energy(sigma->0) = -416.84778662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9417 total energy-change (2. order) :-0.1805844E-01 (-0.1186628E-04) number of electron 674.0000012 magnetization 0.0309493 augmentation part 200.1955430 magnetization 0.0243349 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.400955 electrons x Angstroem Tr[quadrupol] -14429.926131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004703 eV added-field ion interaction -40.461212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11205E-01 rms(broyden)= 0.11205E-01 rms(prec ) = 0.13224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3077 19.7642 8.8570 2.4008 2.4008 2.0144 2.0144 1.8895 1.5720 1.5720 1.1467 1.1467 0.7987 0.7987 0.8051 0.8051 0.7055 0.7055 0.6374 0.4779 0.4779 0.5010 0.5010 0.1422 0.1422 0.4052 0.3805 0.3805 0.3571 0.3221 0.3221 0.1546 0.1652 0.1663 0.1749 0.1882 0.2066 0.2300 0.2300 0.2886 0.2770 0.2735 0.2456 0.2456 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.18635623 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403095.36023274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83866510 PAW double counting = 61756.59656683 -60135.24822930 entropy T*S EENTRO = 0.00067235 eigenvalues EBANDS = -2421.13261253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86562925 eV energy without entropy = -416.86630160 energy(sigma->0) = -416.86585337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9764 total energy-change (2. order) :-0.1498281E-01 (-0.1287265E-04) number of electron 674.0000012 magnetization 0.0263657 augmentation part 200.1964640 magnetization 0.0215283 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.399158 electrons x Angstroem Tr[quadrupol] -14430.640812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004661 eV added-field ion interaction -25.988711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10435E-01 rms(broyden)= 0.10435E-01 rms(prec ) = 0.12281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2652 15.4675 9.4564 2.7412 1.7111 1.7111 2.1351 1.7279 1.7279 1.6175 0.9144 0.9144 0.8164 0.7369 0.7369 0.6112 0.5275 0.5275 0.5099 0.5099 0.1281 0.1281 0.4282 0.4282 0.4127 0.3754 0.3283 0.3283 0.1884 0.1750 0.1641 0.1641 0.1662 0.3071 0.2462 0.2462 0.2804 0.2715 0.2463 0.2463 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.65889867 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403095.02567815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82623621 PAW double counting = 61756.35899143 -60135.00677493 entropy T*S EENTRO = 0.00072483 eigenvalues EBANDS = -2435.94619495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88061206 eV energy without entropy = -416.88133690 energy(sigma->0) = -416.88085367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8426 total energy-change (2. order) :-0.4514468E-02 (-0.5132269E-05) number of electron 674.0000012 magnetization 0.0119521 augmentation part 200.1972136 magnetization 0.0069694 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.401485 electrons x Angstroem Tr[quadrupol] -14430.185560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004716 eV added-field ion interaction -34.525348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93104E-02 rms(broyden)= 0.93102E-02 rms(prec ) = 0.11254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2700 15.6541 9.7632 2.9957 1.7395 1.7395 2.1724 1.7241 1.7241 1.5856 0.9896 0.9075 0.9075 0.7338 0.7338 0.6883 0.5192 0.5192 0.5148 0.5148 0.4880 0.4880 0.1194 0.1428 0.1428 0.3956 0.3956 0.3757 0.1882 0.1753 0.1662 0.1652 0.2246 0.2246 0.3300 0.3206 0.3096 0.2805 0.2716 0.2463 0.2463 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.12220755 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403094.55326858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82145851 PAW double counting = 61755.68021828 -60134.32422888 entropy T*S EENTRO = 0.00070303 eigenvalues EBANDS = -2427.88540126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88512653 eV energy without entropy = -416.88582956 energy(sigma->0) = -416.88536087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7276 total energy-change (2. order) :-0.1796465E-02 (-0.2340385E-05) number of electron 674.0000012 magnetization 0.0096422 augmentation part 200.1981920 magnetization 0.0069850 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.401084 electrons x Angstroem Tr[quadrupol] -14430.786381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004706 eV added-field ion interaction -22.524073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85547E-02 rms(broyden)= 0.85546E-02 rms(prec ) = 0.10420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2737 15.8602 9.8520 3.1935 1.7734 1.7734 2.1923 1.7407 1.7407 1.5164 1.5164 0.8353 0.8353 0.7297 0.7297 0.7858 0.5246 0.5246 0.5833 0.5222 0.4867 0.4867 0.4056 0.4056 0.1038 0.3790 0.1485 0.1485 0.3401 0.1652 0.1662 0.1753 0.1881 0.2285 0.2285 0.3185 0.3185 0.2858 0.2761 0.2718 0.2464 0.2464 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.12349155 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403094.30051194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81984618 PAW double counting = 61755.68190085 -60134.32766802 entropy T*S EENTRO = 0.00071677 eigenvalues EBANDS = -2440.13788320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88692299 eV energy without entropy = -416.88763976 energy(sigma->0) = -416.88716192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6785 total energy-change (2. order) :-0.8811936E-03 (-0.1413680E-05) number of electron 674.0000012 magnetization 0.0108968 augmentation part 200.1986815 magnetization 0.0084741 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.400861 electrons x Angstroem Tr[quadrupol] -14431.081701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004701 eV added-field ion interaction -16.531494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79989E-02 rms(broyden)= 0.79988E-02 rms(prec ) = 0.98229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 15.8363 9.8842 3.4085 1.8266 1.8266 2.1890 1.9014 1.9014 1.5541 1.5541 0.8482 0.8482 0.7589 0.7589 0.7888 0.5493 0.5493 0.6341 0.5188 0.5188 0.0903 0.4338 0.4338 0.4055 0.4055 0.1631 0.1631 0.3652 0.1653 0.1662 0.1752 0.1880 0.3260 0.3260 0.2206 0.2206 0.3068 0.2825 0.2715 0.2715 0.2477 0.2477 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.11607590 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403094.08156722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81995856 PAW double counting = 61755.98906894 -60134.63650502 entropy T*S EENTRO = 0.00070749 eigenvalues EBANDS = -2446.34872766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88780419 eV energy without entropy = -416.88851168 energy(sigma->0) = -416.88804002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6441 total energy-change (2. order) :-0.4652088E-03 (-0.9918212E-06) number of electron 674.0000012 magnetization 0.0009775 augmentation part 200.1991355 magnetization -0.0016846 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.400277 electrons x Angstroem Tr[quadrupol] -14431.252858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004687 eV added-field ion interaction -12.924593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74698E-02 rms(broyden)= 0.74696E-02 rms(prec ) = 0.92175E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2722 15.7492 9.9150 3.7048 1.8260 1.8260 2.1703 2.1703 2.0680 1.5084 1.5084 0.9100 0.9100 0.7511 0.7511 0.7905 0.6021 0.6021 0.6139 0.6139 0.5515 0.4457 0.1420 0.1420 0.4120 0.3760 0.3760 0.1394 0.3832 0.3635 0.1653 0.1663 0.1751 0.1880 0.3246 0.3098 0.3098 0.2410 0.2410 0.2805 0.2715 0.2480 0.2480 0.2425 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.72299013 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403093.82728029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82064171 PAW double counting = 61756.18910572 -60134.83699454 entropy T*S EENTRO = 0.00071440 eigenvalues EBANDS = -2450.21063135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88826940 eV energy without entropy = -416.88898379 energy(sigma->0) = -416.88850753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6505 total energy-change (2. order) :-0.3419539E-03 (-0.8432242E-06) number of electron 674.0000012 magnetization -0.0116953 augmentation part 200.1998137 magnetization -0.0121570 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.399458 electrons x Angstroem Tr[quadrupol] -14431.301099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004668 eV added-field ion interaction -11.706299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68769E-02 rms(broyden)= 0.68768E-02 rms(prec ) = 0.84430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1364 12.3757 6.0224 3.4788 2.5053 1.9647 1.7117 1.5049 1.5049 1.2913 1.2913 0.8875 0.7948 0.7948 0.7137 0.7137 0.6589 0.6589 0.5725 0.4373 0.4373 0.1462 0.1462 0.1381 0.3974 0.3974 0.4033 0.1797 0.1652 0.1662 0.2264 0.2264 0.3279 0.3279 0.3124 0.2858 0.2788 0.2710 0.2501 0.2464 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.94130371 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403093.49948026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82104310 PAW double counting = 61756.17831210 -60134.82623129 entropy T*S EENTRO = 0.00072567 eigenvalues EBANDS = -2451.75746919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88861135 eV energy without entropy = -416.88933702 energy(sigma->0) = -416.88885324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6627 total energy-change (2. order) :-0.2332551E-03 (-0.7667953E-06) number of electron 674.0000012 magnetization 0.0017041 augmentation part 200.2005117 magnetization 0.0039403 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.398419 electrons x Angstroem Tr[quadrupol] -14431.285722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004644 eV added-field ion interaction -11.675861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64214E-02 rms(broyden)= 0.64213E-02 rms(prec ) = 0.77840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1632 12.6379 7.3250 3.2545 2.6980 1.9839 1.6722 1.5009 1.5009 1.2583 1.2583 0.9305 0.9305 0.8240 0.8240 0.7529 0.7529 0.5706 0.5706 0.4686 0.4686 0.4566 0.1459 0.1459 0.3982 0.3982 0.1353 0.3743 0.1788 0.1652 0.1663 0.3184 0.3184 0.3149 0.2354 0.2354 0.2172 0.2808 0.2724 0.2596 0.2471 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.97176587 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403093.09928191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82087401 PAW double counting = 61756.03035392 -60134.67805360 entropy T*S EENTRO = 0.00073664 eigenvalues EBANDS = -2452.18842436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88884461 eV energy without entropy = -416.88958125 energy(sigma->0) = -416.88909015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6558 total energy-change (2. order) :-0.7596496E-04 (-0.1039548E-05) number of electron 674.0000012 magnetization 0.0114386 augmentation part 200.2009228 magnetization 0.0111127 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.396708 electrons x Angstroem Tr[quadrupol] -14431.262977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004604 eV added-field ion interaction -11.625710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58160E-02 rms(broyden)= 0.58158E-02 rms(prec ) = 0.70414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2010 12.6458 9.1140 3.0830 3.0830 1.9864 1.7501 1.4870 1.4870 1.2345 1.2345 1.2723 0.9092 0.8144 0.8144 0.7500 0.7500 0.5671 0.5671 0.5814 0.1224 0.1224 0.4437 0.4437 0.4004 0.4004 0.3884 0.3764 0.1788 0.1638 0.1655 0.1655 0.2010 0.3143 0.3143 0.3048 0.2540 0.2540 0.2815 0.2726 0.2444 0.2473 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.02195668 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403092.62656590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82194861 PAW double counting = 61756.24116329 -60134.88913530 entropy T*S EENTRO = 0.00074477 eigenvalues EBANDS = -2452.71221755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88892057 eV energy without entropy = -416.88966535 energy(sigma->0) = -416.88916883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6237 total energy-change (2. order) :-0.1152376E-04 (-0.1090932E-05) number of electron 674.0000012 magnetization 0.0138322 augmentation part 200.2014570 magnetization 0.0115816 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.394677 electrons x Angstroem Tr[quadrupol] -14431.176342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004557 eV added-field ion interaction -12.743763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52494E-02 rms(broyden)= 0.52492E-02 rms(prec ) = 0.63396E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2186 12.4434 10.4501 3.1845 3.1845 2.0569 1.8819 1.5141 1.5141 1.1143 1.1143 1.2619 0.8997 0.8345 0.8345 0.7763 0.7763 0.6349 0.6349 0.5828 0.5205 0.1389 0.1389 0.4026 0.4026 0.4112 0.4112 0.3764 0.1806 0.1728 0.1623 0.1664 0.1652 0.2971 0.2971 0.3174 0.3174 0.2946 0.2813 0.2715 0.2443 0.2443 0.2472 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.90395070 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403092.04612640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82273416 PAW double counting = 61756.38901947 -60135.03709218 entropy T*S EENTRO = 0.00074610 eigenvalues EBANDS = -2452.17534877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88893209 eV energy without entropy = -416.88967820 energy(sigma->0) = -416.88918079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5645 total energy-change (2. order) : 0.2924858E-04 (-0.6430265E-06) number of electron 674.0000012 magnetization 0.0117463 augmentation part 200.2019339 magnetization 0.0090590 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.393304 electrons x Angstroem Tr[quadrupol] -14431.099418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004525 eV added-field ion interaction -13.872877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48520E-02 rms(broyden)= 0.48518E-02 rms(prec ) = 0.58680E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2234 11.7736 11.7736 3.2699 3.2699 2.1343 1.8682 1.5264 1.5264 1.1854 1.1854 1.2434 0.9052 0.8494 0.8494 0.7905 0.7905 0.6352 0.6352 0.5769 0.5602 0.4223 0.4223 0.1428 0.1428 0.4088 0.4088 0.3854 0.1774 0.1727 0.1596 0.1648 0.1656 0.3299 0.3090 0.3090 0.3175 0.3025 0.2810 0.2719 0.2288 0.2288 0.2361 0.2474 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.77486873 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403091.63722132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82319472 PAW double counting = 61756.47922029 -60135.12765868 entropy T*S EENTRO = 0.00074953 eigenvalues EBANDS = -2451.45524095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88890285 eV energy without entropy = -416.88965237 energy(sigma->0) = -416.88915269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5034 total energy-change (2. order) : 0.1419084E-04 (-0.3185045E-06) number of electron 674.0000012 magnetization 0.0080422 augmentation part 200.2022833 magnetization 0.0058073 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.392413 electrons x Angstroem Tr[quadrupol] -14431.088573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004505 eV added-field ion interaction -13.841472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45706E-02 rms(broyden)= 0.45705E-02 rms(prec ) = 0.55345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1685 11.1422 9.1825 3.3892 2.5269 1.7877 1.7877 1.4303 1.4303 1.4354 0.9876 0.8405 0.8405 0.7691 0.7691 0.6965 0.6965 0.6498 0.5868 0.0662 0.4601 0.3692 0.3692 0.3943 0.3737 0.1680 0.1680 0.1729 0.1660 0.1653 0.2160 0.2160 0.3328 0.3217 0.3049 0.2261 0.2807 0.2717 0.2523 0.2489 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.80629358 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403091.35815748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82338974 PAW double counting = 61756.52293489 -60135.17164087 entropy T*S EENTRO = 0.00075158 eigenvalues EBANDS = -2451.76564492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88888866 eV energy without entropy = -416.88964023 energy(sigma->0) = -416.88913918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6318 total energy-change (2. order) : 0.3236895E-04 (-0.9462986E-06) number of electron 674.0000012 magnetization 0.0105501 augmentation part 200.2030406 magnetization 0.0091277 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.390365 electrons x Angstroem Tr[quadrupol] -14431.003158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004458 eV added-field ion interaction -14.933918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39967E-02 rms(broyden)= 0.39964E-02 rms(prec ) = 0.48551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1904 11.6553 9.8919 3.5574 2.5100 1.7316 1.7316 1.5239 1.5239 1.5389 0.9845 0.8636 0.8636 0.7885 0.7885 0.5970 0.5970 0.6267 0.6267 0.5589 0.5589 0.4186 0.1019 0.3907 0.3762 0.1498 0.1498 0.1714 0.1658 0.1654 0.1790 0.3329 0.3176 0.2410 0.2410 0.2996 0.2816 0.2816 0.2728 0.2578 0.2454 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.71389515 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403090.70372721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82373360 PAW double counting = 61756.62363146 -60135.27281723 entropy T*S EENTRO = 0.00075595 eigenvalues EBANDS = -2451.32751282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88885629 eV energy without entropy = -416.88961224 energy(sigma->0) = -416.88910827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6166 total energy-change (2. order) : 0.1091602E-03 (-0.9182929E-06) number of electron 674.0000012 magnetization 0.0065671 augmentation part 200.2036220 magnetization 0.0047166 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.388120 electrons x Angstroem Tr[quadrupol] -14430.918952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004407 eV added-field ion interaction -16.006049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34526E-02 rms(broyden)= 0.34522E-02 rms(prec ) = 0.41717E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2115 11.5977 10.3760 4.1243 2.4032 1.9555 1.9555 1.9152 1.4393 1.4393 0.9842 0.8764 0.8764 0.7892 0.7892 0.6316 0.6316 0.6958 0.6958 0.5599 0.5599 0.1298 0.1298 0.4144 0.3908 0.3760 0.1616 0.1719 0.1655 0.1655 0.1784 0.3315 0.3196 0.2761 0.2761 0.3069 0.2815 0.2335 0.2719 0.2673 0.2464 0.2464 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.64181468 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403090.08538371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82456747 PAW double counting = 61756.76472841 -60135.41390563 entropy T*S EENTRO = 0.00076445 eigenvalues EBANDS = -2450.87451762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88874713 eV energy without entropy = -416.88951158 energy(sigma->0) = -416.88900194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6734 total energy-change (2. order) : 0.5882671E-04 (-0.1895894E-05) number of electron 674.0000012 magnetization 0.0018918 augmentation part 200.2046827 magnetization 0.0007748 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.384461 electrons x Angstroem Tr[quadrupol] -14430.760498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004324 eV added-field ion interaction -18.149319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25875E-02 rms(broyden)= 0.25868E-02 rms(prec ) = 0.31083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2614 11.9481 10.9142 4.7324 3.2997 2.0793 2.0793 2.0798 1.3091 1.3091 1.2647 0.9793 0.8317 0.8317 0.6497 0.6497 0.7573 0.7573 0.6907 0.6029 0.6029 0.1140 0.1411 0.1411 0.4208 0.4033 0.3729 0.3729 0.1761 0.1657 0.1655 0.1694 0.1954 0.3319 0.3155 0.2977 0.2977 0.2382 0.2382 0.2889 0.2719 0.2580 0.2480 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.49862809 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403089.01995731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82526374 PAW double counting = 61756.94789974 -60135.59738947 entropy T*S EENTRO = 0.00077022 eigenvalues EBANDS = -2449.79708815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88868830 eV energy without entropy = -416.88945852 energy(sigma->0) = -416.88894504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6865 total energy-change (2. order) : 0.1839019E-04 (-0.2025038E-05) number of electron 674.0000012 magnetization -0.0015575 augmentation part 200.2057177 magnetization -0.0017830 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.380747 electrons x Angstroem Tr[quadrupol] -14430.602899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004241 eV added-field ion interaction -20.245980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17474E-02 rms(broyden)= 0.17463E-02 rms(prec ) = 0.20919E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2907 11.9480 10.9161 6.2025 3.7293 2.1834 2.0203 2.0203 1.3515 1.3515 1.2493 0.9944 0.8306 0.8306 0.7624 0.7624 0.6466 0.6466 0.7209 0.6521 0.6521 0.5003 0.0965 0.4054 0.4054 0.3747 0.1504 0.1504 0.1846 0.1654 0.1654 0.1727 0.1694 0.3511 0.3336 0.2411 0.2411 0.3175 0.2952 0.2917 0.2854 0.2720 0.2563 0.2479 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.40205021 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403087.92145164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82582878 PAW double counting = 61757.12823057 -60135.77802591 entropy T*S EENTRO = 0.00078086 eigenvalues EBANDS = -2448.79926760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88866991 eV energy without entropy = -416.88945076 energy(sigma->0) = -416.88893019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5772 total energy-change (2. order) : 0.8747578E-05 (-0.7337796E-06) number of electron 674.0000012 magnetization -0.0015575 augmentation part 200.2057177 magnetization -0.0017830 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.378713 electrons x Angstroem Tr[quadrupol] -14430.467670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004196 eV added-field ion interaction -22.397709 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.25036584 Ewald energy TEWEN = 353108.30255151 -Hartree energ DENC = -403087.36009902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82603453 PAW double counting = 61757.23597319 -60135.88607465 entropy T*S EENTRO = 0.00078489 eigenvalues EBANDS = -2447.20883077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88866116 eV energy without entropy = -416.88944605 energy(sigma->0) = -416.88892279 -------------------------------------------------------------------------------------------------------- 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 -73.6891 2 -73.6828 3 -73.6933 4 -73.6787 5 -73.6885 6 -73.6741 7 -73.6869 8 -73.6802 9 -73.6863 10 -73.6842 11 -73.6887 12 -73.6878 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1.00000 311 -0.3781 1.00000 312 -0.3769 1.00000 313 -0.3728 1.00000 314 -0.3363 1.00000 315 -0.3255 1.00000 316 -0.2612 1.00000 317 -0.2429 1.00000 318 -0.2178 1.00000 319 -0.1742 1.00057 320 -0.1724 1.00068 321 -0.1704 1.00081 322 -0.0671 0.87684 323 -0.0587 0.77238 324 -0.0097 0.06399 325 -0.0072 0.04520 326 -0.0066 0.04049 327 -0.0055 0.03315 328 -0.0023 0.01390 329 0.0002 0.00174 330 0.0027 -0.00848 331 0.0039 -0.01287 332 0.0094 -0.02700 333 0.0112 -0.02985 334 0.0159 -0.03445 335 0.0249 -0.03405 336 0.0576 -0.00843 337 0.0590 -0.00773 338 0.0616 -0.00650 339 0.1934 -0.00000 340 0.2131 -0.00000 341 0.2229 -0.00000 342 0.2275 -0.00000 343 0.2380 -0.00000 344 0.2400 -0.00000 345 0.2404 -0.00000 346 0.2521 -0.00000 347 0.2565 -0.00000 348 0.2568 -0.00000 349 0.2614 -0.00000 350 0.2623 -0.00000 351 0.2653 -0.00000 352 0.3052 -0.00000 353 0.3612 -0.00000 354 0.4321 -0.00000 355 0.5313 -0.00000 356 0.5354 -0.00000 357 0.5435 -0.00000 358 0.5746 -0.00000 359 0.5751 -0.00000 360 0.5761 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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) -37.72616 E6 (eV) : -19.9487 E8 (eV) : -17.7774 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65227 1353.65227 1353.65227 Ewald 388756.40149387945.31754************ -377.81380 -12.09284 137.77638 Hartree399020.57436398349.54183************ -231.30929 -5.44601 137.53289 E(xc) -2990.78947 -2991.32761 -3010.60225 -0.51963 0.03486 -0.02542 Local ************************805686.78071 588.14646 23.67248 -269.80391 n-local 306.32045 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-.286E+01 -.371E-02 -.531E-02 -.140E-01 ----------------------------------------------------------------------------------------------- -.469E+02 0.147E+02 -.132E+02 -.256E-12 -.426E-12 0.659E-11 0.469E+02 -.147E+02 0.133E+02 -.362E-02 0.430E-01 -.400E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01746 6.37278 0.01788 -0.003390 -0.000325 0.023512 9.63231 8.77109 0.01387 -0.002420 0.005021 0.010553 8.24753 6.37243 0.02022 0.002081 0.006787 0.024652 6.86107 8.77265 0.01561 -0.003501 -0.000594 0.022006 12.40478 3.96983 0.02003 0.003218 0.000759 0.022625 11.01893 1.57074 0.01883 0.005390 -0.002708 0.043833 9.63296 3.97130 0.01637 0.001576 0.002889 0.032910 2.70282 1.57259 0.01843 0.011137 0.005115 0.024352 15.17614 8.77283 0.02009 -0.000884 0.000082 0.019209 13.78905 6.37229 0.01902 -0.007890 -0.001192 0.013277 12.40364 8.77170 0.01716 -0.000191 -0.001431 0.018535 5.47541 6.37217 0.02070 0.001635 0.005295 0.015272 8.24729 1.56973 0.01827 -0.000092 -0.002076 0.035571 6.86146 3.97098 0.02030 -0.000429 -0.000688 0.008935 5.47476 1.57029 0.02023 -0.009715 -0.003437 0.027406 4.08864 3.97076 0.01875 -0.004351 -0.002819 0.031026 12.40384 7.16837 2.31655 -0.005848 0.002355 -0.045356 11.02002 4.76889 2.31497 -0.014837 -0.000253 -0.030060 9.63281 7.17020 2.32099 0.003405 -0.003548 -0.050480 13.79426 4.76804 2.32238 -0.016734 -0.005041 -0.062423 11.01731 9.57006 2.31622 0.010436 -0.001601 -0.039661 4.09197 2.37383 2.32545 0.022839 -0.006399 -0.004390 8.24859 9.57293 2.31099 0.004734 -0.010816 -0.032732 12.41403 2.37401 2.32653 -0.009158 -0.016071 -0.048462 8.24482 4.77041 2.31863 0.023622 -0.020084 -0.052230 6.86145 7.16850 2.31949 0.016086 0.005240 -0.070563 5.47374 4.76888 2.32058 0.022277 -0.007099 -0.092272 15.17615 7.16525 2.31702 -0.011422 0.017942 -0.073600 9.63368 2.36970 2.31781 -0.000935 0.002421 -0.030419 13.78985 9.57086 2.31863 -0.009673 0.005393 -0.035712 6.85632 2.37181 2.31944 0.026355 -0.011961 -0.044524 16.56344 9.56794 2.31901 0.000325 0.025488 -0.046014 5.47661 3.16703 4.58309 0.029507 0.008904 0.005322 4.08947 5.56681 4.56932 -0.001034 -0.002384 -0.050298 2.71598 3.16794 4.59714 -0.019360 -0.008084 -0.033541 12.40000 5.56164 4.56953 -0.012320 -0.000625 -0.032789 6.86466 0.76690 4.57646 -0.019521 -0.005998 -0.015499 11.01905 7.96531 4.57206 0.005389 0.005326 -0.022594 4.08934 0.76151 4.57236 -0.004063 -0.002692 -0.012497 13.79144 7.97022 4.56682 0.001376 0.014253 -0.035758 9.63117 5.56044 4.57879 0.000722 0.008360 -0.023872 8.25036 3.15972 4.57088 0.028230 -0.029366 -0.067584 6.86788 5.56369 4.57096 0.034473 0.053526 -0.118330 11.02000 3.16261 4.57288 0.028115 -0.022969 -0.052300 8.24575 7.96622 4.57178 -0.001033 0.008322 -0.031894 1.31690 0.76591 4.57080 0.020685 0.010400 -0.006305 5.47514 7.96974 4.56895 -0.000891 0.060426 -0.088550 9.63199 0.76711 4.57725 0.023709 0.005455 -0.028683 6.86925 3.94603 6.82822 -0.064817 0.062416 -0.102337 5.47447 1.54522 6.86593 -0.035508 -0.038665 0.075245 4.07875 3.97298 6.87899 -0.074526 0.018413 0.032601 8.25192 1.55400 6.88928 0.009470 -0.046831 -0.029135 5.49098 6.38731 6.82146 -0.041947 0.069596 -0.045768 15.17296 8.76513 6.86921 0.009059 0.010215 0.053100 13.77181 6.37318 6.83867 0.002781 0.025783 0.032884 12.40295 8.76122 6.86517 -0.009590 0.004721 0.056901 2.70052 1.54729 6.86732 0.009983 0.023941 0.065999 12.39334 3.95781 6.86803 0.013534 0.014161 0.061312 11.01786 1.55643 6.86683 0.014305 0.003176 0.063434 9.64493 3.95543 6.87542 0.114658 0.003132 -0.109477 9.63177 8.75317 6.86578 0.010115 0.028294 0.056039 8.26059 6.36403 6.89045 0.127077 0.222265 -0.309848 6.86715 8.76131 6.86606 0.007539 0.032939 0.055815 11.01282 6.35645 6.86827 0.010678 0.019815 0.058333 7.98905 3.71090 9.26390 0.180193 0.126640 -0.362137 7.92717 5.23464 9.08049 1.646548 2.294484 -0.389911 5.53379 4.63122 9.41385 -0.637584 0.362078 -0.247377 4.58821 5.89161 9.36648 -0.059790 -0.415907 -0.142055 7.38597 4.48060 9.18556 -1.957518 -2.936332 -0.025198 4.59658 4.91559 9.21977 0.423231 -0.125235 0.610151 8.81932 4.06354 11.28867 -1.286204 0.105950 0.840734 6.59794 5.24584 11.58089 -0.475890 1.173700 0.515501 7.37663 4.05071 11.63354 1.896573 -1.128249 0.185590 ----------------------------------------------------------------------------------- total drift: 0.000531 -0.001642 0.008038 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6148228651 eV energy without entropy= -454.6156077535 energy(sigma->0) = -454.61508449 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.790 2 0.375 0.213 7.202 7.790 3 0.375 0.214 7.201 7.790 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.202 7.790 6 0.376 0.212 7.203 7.791 7 0.375 0.213 7.202 7.790 8 0.375 0.213 7.202 7.791 9 0.375 0.213 7.202 7.791 10 0.375 0.213 7.202 7.790 11 0.375 0.213 7.202 7.790 12 0.375 0.213 7.202 7.790 13 0.375 0.213 7.203 7.790 14 0.375 0.213 7.202 7.791 15 0.375 0.214 7.202 7.790 16 0.375 0.213 7.202 7.790 17 0.366 0.273 7.197 7.835 18 0.365 0.273 7.197 7.835 19 0.365 0.273 7.197 7.835 20 0.365 0.273 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.272 7.198 7.835 24 0.365 0.272 7.196 7.834 25 0.365 0.273 7.197 7.836 26 0.366 0.273 7.198 7.836 27 0.365 0.274 7.199 7.838 28 0.366 0.274 7.198 7.837 29 0.365 0.272 7.196 7.834 30 0.365 0.273 7.196 7.834 31 0.365 0.273 7.198 7.836 32 0.365 0.273 7.195 7.833 33 0.367 0.278 7.191 7.835 34 0.366 0.275 7.200 7.842 35 0.366 0.275 7.192 7.833 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 7.836 39 0.365 0.273 7.199 7.837 40 0.366 0.274 7.198 7.839 41 0.365 0.273 7.199 7.837 42 0.367 0.275 7.198 7.840 43 0.367 0.276 7.200 7.843 44 0.366 0.274 7.199 7.839 45 0.365 0.272 7.201 7.838 46 0.366 0.274 7.198 7.837 47 0.367 0.276 7.196 7.839 48 0.366 0.274 7.199 7.838 49 0.364 0.230 7.208 7.802 50 0.375 0.214 7.209 7.797 51 0.356 0.214 7.205 7.775 52 0.376 0.215 7.208 7.798 53 0.374 0.218 7.221 7.813 54 0.376 0.216 7.203 7.795 55 0.377 0.216 7.210 7.803 56 0.377 0.217 7.201 7.794 57 0.375 0.214 7.205 7.793 58 0.375 0.215 7.204 7.794 59 0.376 0.217 7.201 7.794 60 0.378 0.218 7.213 7.808 61 0.377 0.218 7.199 7.793 62 0.379 0.217 7.221 7.817 63 0.376 0.217 7.201 7.795 64 0.377 0.218 7.200 7.795 65 1.158 0.637 0.359 2.153 66 1.219 0.719 0.400 2.338 67 1.145 0.641 0.336 2.122 68 1.160 0.612 0.341 2.113 69 0.147 0.648 0.000 0.795 70 0.148 0.637 0.000 0.785 71 0.155 0.620 0.000 0.775 72 0.155 0.626 0.000 0.781 73 0.522 0.695 0.111 1.328 -------------------------------------------------- tot 29.50 21.47 462.41 513.38 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): 6883.015 User time (sec): 5293.185 System time (sec): 1589.830 Elapsed time (sec): 6896.671 Maximum memory used (kb): 219560. Average memory used (kb): N/A Minor page faults: 632761 Major page faults: 6 Voluntary context switches: 3589