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 2024.09.21 09:19:39 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 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.412 0.913 0.000- 3 2.77 15 2.77 1 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.412 0.664 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.162 0.913 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 26 2.80 23 2.80 32 2.80 5 0.912 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.80 20 2.80 24 2.80 6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 13 2.77 7 2.77 29 2.79 32 2.80 24 2.80 7 0.662 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80 29 2.80 8 0.162 0.164 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.912 0.913 0.001- 13 2.77 12 2.77 6 2.77 4 2.77 11 2.77 10 2.77 28 2.79 32 2.80 30 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.77 16 2.77 28 2.79 17 2.80 20 2.80 11 0.662 0.913 0.001- 10 2.77 1 2.77 2 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 10 2.77 16 2.78 28 2.79 26 2.79 27 2.80 13 0.662 0.163 0.001- 9 2.77 11 2.77 14 2.77 6 2.77 15 2.77 7 2.77 29 2.80 30 2.80 31 2.80 14 0.412 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 12 2.77 3 2.77 27 2.79 25 2.80 31 2.80 15 0.412 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.80 31 2.80 22 2.80 16 0.162 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 40 2.77 38 2.77 36 2.77 19 2.77 18 2.77 21 2.77 28 2.77 30 2.77 20 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 36 2.76 41 2.76 25 2.77 17 2.77 44 2.77 29 2.77 19 2.77 20 2.77 24 2.77 5 2.80 7 2.80 1 2.80 19 0.495 0.747 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 23 2.77 25 2.77 1 2.80 3 2.80 2 2.81 20 0.995 0.496 0.080- 34 2.75 24 2.76 36 2.76 28 2.77 22 2.77 27 2.77 18 2.77 17 2.77 35 2.78 16 2.79 5 2.80 10 2.80 21 0.495 0.996 0.080- 23 2.77 39 2.77 38 2.77 30 2.77 19 2.77 17 2.77 22 2.77 37 2.77 31 2.77 15 2.80 11 2.80 2 2.80 22 0.246 0.247 0.080- 39 2.76 31 2.76 27 2.76 33 2.76 35 2.77 20 2.77 24 2.77 21 2.77 23 2.78 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.76 21 2.77 24 2.77 39 2.77 19 2.77 46 2.77 32 2.77 26 2.78 22 2.78 8 2.79 4 2.80 2 2.80 24 0.996 0.247 0.080- 44 2.75 20 2.76 46 2.77 23 2.77 22 2.77 35 2.77 18 2.77 32 2.78 29 2.78 8 2.80 5 2.80 6 2.80 25 0.495 0.496 0.080- 43 2.75 41 2.77 29 2.77 42 2.77 18 2.77 31 2.77 27 2.77 26 2.77 19 2.77 7 2.79 14 2.80 3 2.80 26 0.245 0.746 0.080- 43 2.75 45 2.76 47 2.76 19 2.77 32 2.77 27 2.77 25 2.77 28 2.77 23 2.78 3 2.79 12 2.79 4 2.80 27 0.245 0.496 0.080- 43 2.76 34 2.76 22 2.76 31 2.77 25 2.77 20 2.77 26 2.77 28 2.77 33 2.78 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 47 2.77 40 2.77 20 2.77 17 2.77 27 2.77 26 2.77 30 2.77 32 2.78 12 2.79 10 2.79 9 2.79 29 0.745 0.246 0.080- 42 2.75 44 2.76 25 2.77 32 2.77 18 2.77 48 2.77 30 2.77 31 2.77 24 2.78 6 2.79 13 2.80 7 2.80 30 0.745 0.997 0.080- 40 2.76 37 2.77 21 2.77 48 2.77 31 2.77 29 2.77 17 2.77 32 2.77 28 2.77 13 2.80 9 2.80 11 2.80 31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 30 2.77 33 2.77 21 2.77 37 2.77 29 2.77 15 2.80 13 2.80 14 2.80 32 0.995 0.997 0.080- 47 2.75 48 2.77 46 2.77 29 2.77 26 2.77 23 2.77 30 2.77 28 2.78 24 2.78 6 2.80 9 2.80 4 2.80 33 0.329 0.330 0.158- 49 2.73 22 2.76 37 2.77 35 2.77 31 2.77 42 2.77 34 2.77 43 2.77 39 2.78 27 2.78 51 2.81 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 33 2.77 53 2.77 36 2.78 40 2.78 43 2.78 47 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 34 2.77 22 2.77 39 2.77 33 2.77 46 2.77 44 2.77 24 2.77 36 2.77 51 2.78 20 2.78 58 2.80 57 2.80 36 0.828 0.579 0.157- 18 2.76 41 2.76 20 2.76 17 2.77 44 2.77 38 2.77 35 2.77 34 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.579 0.080 0.158- 40 2.77 42 2.77 30 2.77 33 2.77 39 2.77 38 2.77 21 2.77 31 2.77 48 2.78 50 2.80 56 2.80 52 2.80 38 0.579 0.829 0.157- 19 2.76 17 2.77 21 2.77 39 2.77 37 2.77 40 2.77 36 2.77 45 2.77 41 2.77 56 2.80 61 2.80 64 2.81 39 0.329 0.079 0.158- 45 2.76 22 2.76 46 2.77 21 2.77 35 2.77 23 2.77 38 2.77 37 2.77 33 2.78 50 2.80 61 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 17 2.77 28 2.77 37 2.77 48 2.77 47 2.77 38 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.76 36 2.76 43 2.77 25 2.77 19 2.77 42 2.77 62 2.77 38 2.77 44 2.78 45 2.79 60 2.79 64 2.81 42 0.580 0.328 0.157- 29 2.75 48 2.76 31 2.76 49 2.77 37 2.77 25 2.77 44 2.77 41 2.77 33 2.77 43 2.78 60 2.80 52 2.82 43 0.329 0.580 0.157- 25 2.75 26 2.75 27 2.76 41 2.77 45 2.77 53 2.77 33 2.77 49 2.78 34 2.78 42 2.78 47 2.78 62 2.81 44 0.830 0.329 0.157- 24 2.75 46 2.76 29 2.76 48 2.77 36 2.77 18 2.77 42 2.77 35 2.77 41 2.78 60 2.78 58 2.81 59 2.81 45 0.328 0.831 0.157- 23 2.76 19 2.76 39 2.76 46 2.76 26 2.76 47 2.77 43 2.77 62 2.77 38 2.77 41 2.79 63 2.81 61 2.82 46 0.079 0.080 0.158- 44 2.76 45 2.76 47 2.77 24 2.77 39 2.77 32 2.77 35 2.77 48 2.77 23 2.77 57 2.80 63 2.80 59 2.80 47 0.078 0.831 0.157- 53 2.75 32 2.75 48 2.76 26 2.76 46 2.77 28 2.77 40 2.77 45 2.77 34 2.78 43 2.78 54 2.82 63 2.82 48 0.829 0.080 0.158- 42 2.76 47 2.76 44 2.77 32 2.77 40 2.77 30 2.77 29 2.77 46 2.77 37 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.412 0.235- 33 2.73 65 2.75 42 2.77 43 2.78 52 2.78 50 2.79 51 2.79 53 2.80 60 2.80 62 2.82 50 0.412 0.160 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.79 39 2.80 37 2.80 51 2.81 33 2.81 51 0.159 0.414 0.237- 58 2.75 55 2.77 35 2.78 57 2.78 49 2.79 53 2.81 50 2.81 33 2.81 34 2.81 52 0.663 0.161 0.237- 54 2.75 56 2.77 59 2.77 50 2.78 49 2.78 60 2.79 48 2.80 37 2.80 42 2.82 53 0.161 0.666 0.234- 68 2.73 47 2.75 63 2.75 54 2.75 43 2.77 34 2.77 62 2.79 49 2.80 55 2.80 51 2.81 54 0.912 0.913 0.237- 53 2.75 52 2.75 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.664 0.236- 56 2.75 64 2.75 51 2.77 54 2.77 36 2.78 40 2.78 58 2.78 53 2.80 34 2.80 56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.80 40 2.81 57 0.162 0.162 0.237- 63 2.75 61 2.77 50 2.77 59 2.77 51 2.78 58 2.78 46 2.80 35 2.80 39 2.81 58 0.912 0.412 0.237- 60 2.74 51 2.75 64 2.77 59 2.77 57 2.78 55 2.78 35 2.80 44 2.81 36 2.81 59 0.913 0.162 0.237- 60 2.76 63 2.76 54 2.77 57 2.77 52 2.77 58 2.77 48 2.80 46 2.80 44 2.81 60 0.665 0.412 0.236- 58 2.74 59 2.76 64 2.76 44 2.78 52 2.79 41 2.79 42 2.80 49 2.80 62 2.81 61 0.412 0.913 0.237- 62 2.73 50 2.75 56 2.77 57 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.82 62 0.413 0.666 0.235- 66 2.43 61 2.73 64 2.74 63 2.76 45 2.77 41 2.77 53 2.79 60 2.81 43 2.81 49 2.82 63 0.162 0.913 0.237- 53 2.75 57 2.75 59 2.76 62 2.76 61 2.77 54 2.78 46 2.80 45 2.81 47 2.82 64 0.662 0.662 0.237- 62 2.74 55 2.75 60 2.76 58 2.77 56 2.77 61 2.77 36 2.81 41 2.81 38 2.81 65 0.537 0.391 0.318- 69 0.99 66 1.56 49 2.75 66 0.446 0.552 0.309- 69 1.02 65 1.56 62 2.43 67 0.255 0.490 0.324- 70 0.97 68 1.54 68 0.107 0.619 0.322- 70 0.98 67 1.54 53 2.73 69 0.438 0.465 0.313- 65 0.99 66 1.02 70 0.157 0.517 0.320- 67 0.97 68 0.98 71 0.587 0.412 0.388- 72 0.325 0.539 0.402- 73 0.460 0.417 0.403- 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) 0.661434710 0.663463450 0.000699500 0.411581480 0.913381110 0.000461580 0.411679170 0.663547820 0.000769660 0.161534380 0.913470160 0.000649750 0.911702310 0.413251650 0.000780780 0.911818310 0.163269150 0.000911030 0.661698770 0.413389620 0.000725160 0.161685670 0.163598720 0.000776730 0.911529780 0.913444050 0.000775210 0.911334530 0.663418720 0.000651110 0.661567210 0.913287450 0.000653390 0.161540550 0.663517900 0.000675460 0.661772540 0.163126960 0.000812310 0.411761740 0.413241370 0.000668900 0.411526870 0.163242460 0.000867520 0.161611960 0.413182210 0.000797920 0.745015090 0.746334900 0.079678690 0.745139980 0.496392480 0.079703560 0.495220710 0.746525750 0.079759360 0.995335400 0.496258870 0.079754370 0.495177180 0.996365740 0.079718770 0.245617660 0.246887080 0.080265090 0.245328050 0.996691640 0.079529750 0.995860370 0.246682730 0.079988380 0.495406650 0.496179840 0.079616900 0.245244970 0.746423700 0.079513770 0.245380400 0.496224190 0.079536520 0.995073440 0.746200730 0.079513850 0.745229140 0.246415460 0.079752240 0.744867810 0.996567080 0.079831390 0.494968660 0.246541410 0.079830280 0.995152380 0.996565620 0.079800770 0.329097790 0.329810690 0.157916180 0.078488750 0.579457670 0.156875520 0.079356820 0.329485920 0.158055110 0.828361390 0.578968210 0.157267170 0.578532360 0.079512800 0.157678140 0.578712470 0.829404540 0.157438570 0.328748580 0.079211200 0.157537970 0.828397300 0.830118970 0.157182490 0.579256030 0.578860700 0.157369390 0.579887140 0.328464600 0.157182210 0.329221860 0.579917260 0.156636370 0.829753110 0.328575180 0.157292960 0.327962830 0.830591700 0.157005760 0.078808040 0.079756130 0.157555420 0.077944100 0.830791340 0.156955810 0.828788050 0.079647230 0.157609010 0.412042370 0.412028320 0.234592640 0.412493760 0.160451500 0.236925030 0.159209480 0.413772630 0.236746060 0.663137210 0.161220220 0.236975730 0.161131290 0.665919140 0.234276960 0.911714290 0.912886040 0.236858230 0.909617000 0.664019700 0.235548500 0.661892750 0.912371700 0.236777920 0.162338320 0.161639430 0.236950750 0.911577140 0.412280620 0.236859670 0.912604330 0.161932410 0.236881290 0.665079180 0.411753340 0.235968440 0.412302320 0.912704120 0.236787430 0.413104080 0.666019820 0.235433340 0.162194900 0.913280330 0.236750800 0.662337240 0.662357750 0.236861390 0.536768830 0.391335170 0.318212680 0.446117420 0.551698260 0.309478560 0.254639610 0.489813710 0.323913310 0.107386410 0.619221650 0.322256610 0.438324950 0.464836030 0.313366570 0.156823990 0.517057830 0.320473050 0.587211270 0.412159190 0.387562770 0.325044300 0.539220620 0.401788980 0.459957250 0.416675740 0.402506860 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) 0.66143471 0.66346345 0.00069950 0.41158148 0.91338111 0.00046158 0.41167917 0.66354782 0.00076966 0.16153438 0.91347016 0.00064975 0.91170231 0.41325165 0.00078078 0.91181831 0.16326915 0.00091103 0.66169877 0.41338962 0.00072516 0.16168567 0.16359872 0.00077673 0.91152978 0.91344405 0.00077521 0.91133453 0.66341872 0.00065111 0.66156721 0.91328745 0.00065339 0.16154055 0.66351790 0.00067546 0.66177254 0.16312696 0.00081231 0.41176174 0.41324137 0.00066890 0.41152687 0.16324246 0.00086752 0.16161196 0.41318221 0.00079792 0.74501509 0.74633490 0.07967869 0.74513998 0.49639248 0.07970356 0.49522071 0.74652575 0.07975936 0.99533540 0.49625887 0.07975437 0.49517718 0.99636574 0.07971877 0.24561766 0.24688708 0.08026509 0.24532805 0.99669164 0.07952975 0.99586037 0.24668273 0.07998838 0.49540665 0.49617984 0.07961690 0.24524497 0.74642370 0.07951377 0.24538040 0.49622419 0.07953652 0.99507344 0.74620073 0.07951385 0.74522914 0.24641546 0.07975224 0.74486781 0.99656708 0.07983139 0.49496866 0.24654141 0.07983028 0.99515238 0.99656562 0.07980077 0.32909779 0.32981069 0.15791618 0.07848875 0.57945767 0.15687552 0.07935682 0.32948592 0.15805511 0.82836139 0.57896821 0.15726717 0.57853236 0.07951280 0.15767814 0.57871247 0.82940454 0.15743857 0.32874858 0.07921120 0.15753797 0.82839730 0.83011897 0.15718249 0.57925603 0.57886070 0.15736939 0.57988714 0.32846460 0.15718221 0.32922186 0.57991726 0.15663637 0.82975311 0.32857518 0.15729296 0.32796283 0.83059170 0.15700576 0.07880804 0.07975613 0.15755542 0.07794410 0.83079134 0.15695581 0.82878805 0.07964723 0.15760901 0.41204237 0.41202832 0.23459264 0.41249376 0.16045150 0.23692503 0.15920948 0.41377263 0.23674606 0.66313721 0.16122022 0.23697573 0.16113129 0.66591914 0.23427696 0.91171429 0.91288604 0.23685823 0.90961700 0.66401970 0.23554850 0.66189275 0.91237170 0.23677792 0.16233832 0.16163943 0.23695075 0.91157714 0.41228062 0.23685967 0.91260433 0.16193241 0.23688129 0.66507918 0.41175334 0.23596844 0.41230232 0.91270412 0.23678743 0.41310408 0.66601982 0.23543334 0.16219490 0.91328033 0.23675080 0.66233724 0.66235775 0.23686139 0.53676883 0.39133517 0.31821268 0.44611742 0.55169826 0.30947856 0.25463961 0.48981371 0.32391331 0.10738641 0.61922165 0.32225661 0.43832495 0.46483603 0.31336657 0.15682399 0.51705783 0.32047305 0.58721127 0.41215919 0.38756277 0.32504430 0.53922062 0.40178898 0.45995725 0.41667574 0.40250686 position of ions in cartesian coordinates (Angst): 11.01113606 6.37026857 0.02032216 9.62644437 8.76986212 0.01341001 8.24258925 6.37107865 0.02236048 6.85469100 8.77071714 0.01887680 12.39879128 3.96785083 0.02268354 11.01431203 1.56763471 0.02646762 9.62779205 3.96917555 0.02106765 2.69949396 1.57079909 0.02256588 15.16966971 8.77046644 0.02252172 13.78150223 6.36983909 0.01891632 12.39749178 8.76896284 0.01898256 5.46916170 6.37079138 0.01962374 8.24129154 1.56626947 0.02359956 6.85594356 3.96775212 0.01943316 5.46748327 1.56737845 0.02520355 4.08223019 3.96718410 0.02318150 12.39717700 7.16596183 2.31485809 11.01301849 4.76613054 2.31558062 9.62878984 7.16779428 2.31720174 13.78616925 4.76484768 2.31705677 11.01328257 9.56664208 2.31602251 4.09174429 2.37049532 2.33189442 8.24503704 9.56977122 2.31053102 12.40847684 2.36853325 2.32385533 8.24307146 4.76408887 2.31306294 6.85676828 7.16681444 2.31006676 5.47130146 4.76451470 2.31072770 15.16880498 7.16467359 2.31006909 9.62827204 2.36596705 2.31699489 13.78269355 9.56857525 2.31929439 6.85435750 2.36717636 2.31926214 16.55756527 9.56856123 2.31840480 5.47696292 3.16668940 4.58784584 4.08239113 5.56368400 4.55761215 2.70630959 3.16357111 4.59188209 12.39344026 5.55898444 4.56899053 6.85490518 0.76344506 4.58093020 11.01388895 7.96355801 4.57397011 4.08390567 0.76054923 4.57685792 13.78607992 7.97041764 4.56653037 9.63103825 5.55795217 4.57196027 8.24997720 3.15376487 4.56652224 6.86479158 5.56809677 4.55066427 11.02082903 3.15482660 4.56973979 8.24043391 7.97495657 4.56139594 1.31586087 0.76578140 4.57736489 5.46960813 7.97687342 4.55994477 9.63021002 0.76473579 4.57892181 6.85233039 3.95610498 6.81548190 5.46273154 1.54058094 6.88324345 4.05886710 3.97285303 6.87804394 8.24585158 1.54796184 6.88471641 5.47793543 6.39384697 6.80631064 15.16862206 8.76510869 6.88130275 13.76579165 6.37560943 6.84325194 12.39602459 8.76017023 6.87896955 2.69586860 1.55198690 6.88399068 12.39202068 3.95852745 6.88134459 11.01561640 1.55479995 6.88197270 9.65619968 3.95346475 6.85545221 9.63068339 8.76336198 6.87924584 8.27209049 6.39481365 6.83990626 6.86096181 8.76889448 6.87818165 11.01501293 6.35965215 6.88139456 8.12044866 3.75741894 9.24484571 8.00437028 5.29715101 8.99109846 5.53842122 4.70296424 9.41046276 4.62320619 5.94547931 9.36233163 7.43645958 4.46314014 9.10405453 4.60497569 4.96454966 9.31051491 8.79513581 3.95736153 11.25963306 6.59287563 5.17734650 11.67293876 7.40932058 4.00072735 11.69379491 -------------------------------------------------------------------------------------------------------- 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 4637 (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) : 0.4225927E+04 (-0.2538582E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14407.258285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005145 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741588 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403423.01974773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.76489680 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00089118 eigenvalues EBANDS = 2468.44360847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.92709366 eV energy without entropy = 4225.92798485 energy(sigma->0) = 4225.92739072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4329751E+04 (-0.3924009E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14407.258285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005145 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741588 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403423.01974773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.76489680 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00279205 eigenvalues EBANDS = -1861.31124945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.82408103 eV energy without entropy = -103.82687308 energy(sigma->0) = -103.82501171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3229408E+03 (-0.3016629E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14407.258285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005145 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741588 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403423.01974773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.76489680 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01095049 eigenvalues EBANDS = -2184.26024284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.76491599 eV energy without entropy = -426.77586647 energy(sigma->0) = -426.76856615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8544275E+01 (-0.8444389E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14407.258285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005145 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741588 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403423.01974773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.76489680 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01302916 eigenvalues EBANDS = -2192.80659650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.30919096 eV energy without entropy = -435.32222013 energy(sigma->0) = -435.31353402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.2903909E+00 (-0.2896464E+00) number of electron 674.0000009 magnetization 69.8790002 augmentation part 188.3553121 magnetization 53.5787873 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14407.258285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10003E+02 rms(broyden)= 0.10003E+02 rms(prec ) = 0.10078E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741588 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403423.01974773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.76489680 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01312605 eigenvalues EBANDS = -2193.09708426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.59958184 eV energy without entropy = -435.61270789 energy(sigma->0) = -435.60395719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.4676038E+02 (-0.1102831E+02) number of electron 674.0000009 magnetization 67.1185703 augmentation part 199.3552101 magnetization 50.3796938 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.792409 electrons x Angstroem Tr[quadrupol] -14393.735605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018369 eV added-field ion interaction 6.648417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72658E+01 rms(broyden)= 0.72652E+01 rms(prec ) = 0.77735E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9114 0.9114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.28231877 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402583.09800179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94022337 PAW double counting = 52116.40339069 -50408.33164498 entropy T*S EENTRO = 0.01674278 eigenvalues EBANDS = -2907.28212321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.83920664 eV energy without entropy = -388.85594942 energy(sigma->0) = -388.84478757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11298 total energy-change (2. order) :-0.4029514E+03 (-0.4300848E+02) number of electron 674.0000008 magnetization 65.5849932 augmentation part 182.2364261 magnetization 46.1991994 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.399219 electrons x Angstroem Tr[quadrupol] -14411.945549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.197987 eV added-field ion interaction -130.061433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14707E+02 rms(broyden)= 0.14706E+02 rms(prec ) = 0.19681E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6113 1.0704 0.1522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1222.39285175 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403408.51201948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.24860952 PAW double counting = 56114.11830886 -54439.44183227 entropy T*S EENTRO = -0.00491119 eigenvalues EBANDS = -2305.82147939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -791.79058448 eV energy without entropy = -791.78567329 energy(sigma->0) = -791.78894742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10020 total energy-change (2. order) : 0.2939333E+03 (-0.1110362E+02) number of electron 674.0000009 magnetization 62.7914784 augmentation part 195.8385705 magnetization 50.6283789 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.049536 electrons x Angstroem Tr[quadrupol] -14411.282489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.122888 eV added-field ion interaction 60.001010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91173E+01 rms(broyden)= 0.91169E+01 rms(prec ) = 0.10277E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6310 1.4037 0.3236 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.53039275 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403181.01872604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.92166971 PAW double counting = 58099.72640817 -56449.58784544 entropy T*S EENTRO = -0.01338445 eigenvalues EBANDS = -2405.64567818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.85727575 eV energy without entropy = -497.84389130 energy(sigma->0) = -497.85281427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) : 0.7739417E+02 (-0.6752971E+01) number of electron 674.0000009 magnetization 60.1284715 augmentation part 199.7936574 magnetization 49.4039308 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.627764 electrons x Angstroem Tr[quadrupol] -14391.169631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011529 eV added-field ion interaction -12.759038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58708E+01 rms(broyden)= 0.58703E+01 rms(prec ) = 0.79453E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7153 1.7095 0.6468 0.3815 0.1232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.88170343 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402565.52769154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.98381505 PAW double counting = 60845.20416228 -59224.42647347 entropy T*S EENTRO = -0.02073841 eigenvalues EBANDS = -2846.78777002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.46310496 eV energy without entropy = -420.44236654 energy(sigma->0) = -420.45619215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) : 0.4533353E+02 (-0.3841616E+01) number of electron 674.0000009 magnetization 58.1143364 augmentation part 200.3436072 magnetization 42.3988916 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.580133 electrons x Angstroem Tr[quadrupol] -14412.123922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.073044 eV added-field ion interaction -50.973541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31544E+01 rms(broyden)= 0.31543E+01 rms(prec ) = 0.42695E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7176 1.8849 0.6020 0.6020 0.3736 0.1257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.60568532 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403077.48755078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28327206 PAW double counting = 61314.26068729 -59687.20436631 entropy T*S EENTRO = 0.01122247 eigenvalues EBANDS = -2260.82840844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.12957067 eV energy without entropy = -375.14079314 energy(sigma->0) = -375.13331150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10383 total energy-change (2. order) :-0.1608202E+02 (-0.2039983E+01) number of electron 674.0000010 magnetization 56.4815328 augmentation part 200.4759233 magnetization 40.9336161 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.340961 electrons x Angstroem Tr[quadrupol] -14418.784354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003401 eV added-field ion interaction 13.033641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45437E+01 rms(broyden)= 0.45431E+01 rms(prec ) = 0.60089E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6946 2.1716 0.7009 0.4588 0.4588 0.1266 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.68251084 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403178.97825256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36382815 PAW double counting = 61940.70154308 -60317.35514817 entropy T*S EENTRO = -0.01817863 eigenvalues EBANDS = -2234.83778558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.21159515 eV energy without entropy = -391.19341652 energy(sigma->0) = -391.20553561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9943 total energy-change (2. order) : 0.1429280E+02 (-0.5796248E+00) number of electron 674.0000010 magnetization 55.6705153 augmentation part 200.6821445 magnetization 40.3731092 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.519272 electrons x Angstroem Tr[quadrupol] -14413.368757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007888 eV added-field ion interaction 18.300529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28584E+01 rms(broyden)= 0.28583E+01 rms(prec ) = 0.36100E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6563 2.0213 0.6408 0.6408 0.4493 0.4493 0.1263 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.94491106 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403073.71948522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.62150097 PAW double counting = 62614.83431768 -60999.20827179 entropy T*S EENTRO = -0.00371012 eigenvalues EBANDS = -2322.61794746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.91879717 eV energy without entropy = -376.91508705 energy(sigma->0) = -376.91756046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10203 total energy-change (2. order) : 0.2674734E+01 (-0.2857859E+00) number of electron 674.0000010 magnetization 54.8077728 augmentation part 201.1909338 magnetization 38.9247360 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.618103 electrons x Angstroem Tr[quadrupol] -14408.000037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011177 eV added-field ion interaction 16.251043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21425E+01 rms(broyden)= 0.21425E+01 rms(prec ) = 0.27634E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6261 2.0623 0.6123 0.6123 0.5780 0.1264 0.3824 0.3824 0.2527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.89213739 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402949.55499185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.35844557 PAW double counting = 62274.27279147 -60655.53796595 entropy T*S EENTRO = 0.00257586 eigenvalues EBANDS = -2444.90694318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.24406296 eV energy without entropy = -374.24663882 energy(sigma->0) = -374.24492158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10252 total energy-change (2. order) :-0.2951455E+00 (-0.1445449E+00) number of electron 674.0000010 magnetization 53.0968687 augmentation part 201.1511921 magnetization 37.5177291 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.595614 electrons x Angstroem Tr[quadrupol] -14405.183726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010378 eV added-field ion interaction 20.991005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13753E+01 rms(broyden)= 0.13753E+01 rms(prec ) = 0.15375E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6328 2.1320 0.7668 0.7668 0.6214 0.3999 0.3999 0.1264 0.2735 0.2080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.63289712 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402891.73731597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.76400525 PAW double counting = 62351.65364347 -60733.46362796 entropy T*S EENTRO = -0.01179456 eigenvalues EBANDS = -2504.60690352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.53920845 eV energy without entropy = -374.52741389 energy(sigma->0) = -374.53527693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10456 total energy-change (2. order) :-0.4537147E+01 (-0.1241751E+00) number of electron 674.0000009 magnetization 51.0795524 augmentation part 201.1127165 magnetization 35.9187776 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.558521 electrons x Angstroem Tr[quadrupol] -14401.919533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009126 eV added-field ion interaction 16.350929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15048E+01 rms(broyden)= 0.15047E+01 rms(prec ) = 0.17759E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6419 2.0622 0.8063 0.8063 0.6731 0.6731 0.4065 0.4065 0.1264 0.2478 0.2105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.99407413 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402849.86108292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.28811529 PAW double counting = 62585.23878760 -60968.76845783 entropy T*S EENTRO = -0.01661177 eigenvalues EBANDS = -2541.18106778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.07635556 eV energy without entropy = -379.05974379 energy(sigma->0) = -379.07081830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10598 total energy-change (2. order) :-0.3205685E+01 (-0.1388758E+00) number of electron 674.0000009 magnetization 49.1282400 augmentation part 200.6570414 magnetization 33.6940896 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.381106 electrons x Angstroem Tr[quadrupol] -14403.995317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004249 eV added-field ion interaction 7.745812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13200E+01 rms(broyden)= 0.13200E+01 rms(prec ) = 0.15860E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6600 1.9330 1.0665 1.0665 0.7179 0.7179 0.3804 0.3804 0.4038 0.1264 0.2755 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.39383391 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402926.50448603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.45487292 PAW double counting = 62538.17802980 -60919.11977280 entropy T*S EENTRO = -0.00751190 eigenvalues EBANDS = -2459.90689396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28204035 eV energy without entropy = -382.27452845 energy(sigma->0) = -382.27953638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10869 total energy-change (2. order) :-0.3403716E+01 (-0.1487946E+00) number of electron 674.0000009 magnetization 45.9420820 augmentation part 200.2793013 magnetization 30.7501801 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.198257 electrons x Angstroem Tr[quadrupol] -14406.680304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001150 eV added-field ion interaction 3.437975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95915E+00 rms(broyden)= 0.95912E+00 rms(prec ) = 0.11059E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7016 1.8282 1.8282 1.1489 0.6926 0.6926 0.6606 0.3750 0.3750 0.1264 0.2735 0.2318 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.08909577 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403004.48258973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87413382 PAW double counting = 62443.19516646 -60821.82651366 entropy T*S EENTRO = -0.00581119 eigenvalues EBANDS = -2380.75912542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.68575623 eV energy without entropy = -385.67994504 energy(sigma->0) = -385.68381917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11148 total energy-change (2. order) :-0.5130915E+01 (-0.1524313E+00) number of electron 674.0000009 magnetization 43.6489823 augmentation part 200.1428955 magnetization 29.0750459 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.059125 electrons x Angstroem Tr[quadrupol] -14408.403479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction 2.612919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73609E+00 rms(broyden)= 0.73608E+00 rms(prec ) = 0.86479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7107 2.0165 2.0165 1.1308 0.6878 0.6878 0.6933 0.3929 0.3929 0.4024 0.1264 0.2567 0.2485 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.26508767 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403050.87396786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.17270546 PAW double counting = 62416.27514317 -60794.49171210 entropy T*S EENTRO = -0.00523275 eigenvalues EBANDS = -2335.38858233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.81667102 eV energy without entropy = -390.81143827 energy(sigma->0) = -390.81492677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10629 total energy-change (2. order) :-0.3162396E+01 (-0.7602625E-01) number of electron 674.0000009 magnetization 40.7926422 augmentation part 200.2285426 magnetization 26.9385772 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.060954 electrons x Angstroem Tr[quadrupol] -14408.045867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction 3.057489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76343E+00 rms(broyden)= 0.76342E+00 rms(prec ) = 0.94462E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7337 2.1903 2.1903 0.9470 0.9470 0.7426 0.7426 0.5970 0.3892 0.3892 0.1264 0.3263 0.2672 0.2299 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.70965123 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403039.16876359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.93089007 PAW double counting = 62395.86566756 -60774.54760793 entropy T*S EENTRO = -0.00974323 eigenvalues EBANDS = -2347.98904907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.97906724 eV energy without entropy = -393.96932401 energy(sigma->0) = -393.97581950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11455 total energy-change (2. order) :-0.3540562E+01 (-0.1206957E+00) number of electron 674.0000009 magnetization 39.0796201 augmentation part 200.3503078 magnetization 26.4572251 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.117923 electrons x Angstroem Tr[quadrupol] -14407.552808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000407 eV added-field ion interaction 6.266913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79341E+00 rms(broyden)= 0.79341E+00 rms(prec ) = 0.95845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7221 2.2197 2.2197 1.0162 1.0162 0.7611 0.7611 0.4993 0.4993 0.3810 0.3810 0.1264 0.2811 0.2508 0.2323 0.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.91877702 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403015.70199173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.51369240 PAW double counting = 62287.60610674 -60666.13164485 entropy T*S EENTRO = -0.01607471 eigenvalues EBANDS = -2375.93838153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.51962893 eV energy without entropy = -397.50355422 energy(sigma->0) = -397.51427070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10796 total energy-change (2. order) :-0.1555121E+01 (-0.4499646E-01) number of electron 674.0000009 magnetization 36.7694612 augmentation part 200.3780132 magnetization 24.8555727 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.147609 electrons x Angstroem Tr[quadrupol] -14407.494584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000637 eV added-field ion interaction 8.285009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76449E+00 rms(broyden)= 0.76448E+00 rms(prec ) = 0.91964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7438 2.4354 2.1192 1.2225 1.2225 0.7150 0.7150 0.6725 0.6725 0.3829 0.3829 0.1264 0.3255 0.2615 0.2447 0.1863 0.2155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.93664251 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403008.73564231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.49857038 PAW double counting = 62235.70720177 -60614.10448423 entropy T*S EENTRO = -0.02024865 eigenvalues EBANDS = -2385.58667722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.07475003 eV energy without entropy = -399.05450138 energy(sigma->0) = -399.06800048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11347 total energy-change (2. order) :-0.2062874E+01 (-0.5830871E-01) number of electron 674.0000009 magnetization 32.4238448 augmentation part 200.3445845 magnetization 21.4070391 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.161770 electrons x Angstroem Tr[quadrupol] -14407.679824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000766 eV added-field ion interaction 9.079798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76177E+00 rms(broyden)= 0.76177E+00 rms(prec ) = 0.91543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8305 3.4113 2.2722 1.4823 1.4823 0.7104 0.7104 0.7037 0.7037 0.5507 0.3853 0.3853 0.1264 0.3084 0.2645 0.2334 0.1865 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.73130370 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403010.95955852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.07634804 PAW double counting = 62191.58259046 -60569.86447707 entropy T*S EENTRO = -0.01600336 eigenvalues EBANDS = -2384.91771469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.13762373 eV energy without entropy = -401.12162037 energy(sigma->0) = -401.13228928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12455 total energy-change (2. order) :-0.3156378E+01 (-0.1368606E+00) number of electron 674.0000009 magnetization 28.2248056 augmentation part 200.2168228 magnetization 19.0665049 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.107712 electrons x Angstroem Tr[quadrupol] -14408.733459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000339 eV added-field ion interaction 5.402886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70239E+00 rms(broyden)= 0.70238E+00 rms(prec ) = 0.81342E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8735 4.3165 2.3954 1.5515 1.5515 0.7202 0.7202 0.7186 0.7186 0.6411 0.3835 0.3835 0.1264 0.3415 0.2726 0.2673 0.2332 0.1864 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.05481745 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403032.30562210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.86861601 PAW double counting = 62088.07881101 -60465.79338585 entropy T*S EENTRO = -0.02138182 eigenvalues EBANDS = -2361.40574405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.29400162 eV energy without entropy = -404.27261980 energy(sigma->0) = -404.28687434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12279 total energy-change (2. order) :-0.2777008E+01 (-0.9716665E-01) number of electron 674.0000009 magnetization 26.3960348 augmentation part 200.1190337 magnetization 18.9031337 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.006024 electrons x Angstroem Tr[quadrupol] -14410.322569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.284207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54546E+00 rms(broyden)= 0.54545E+00 rms(prec ) = 0.58601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8635 4.6281 2.4159 1.5861 1.5861 0.7241 0.7241 0.7345 0.7345 0.5927 0.3818 0.3818 0.1264 0.3273 0.2905 0.2905 0.2625 0.2330 0.1865 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.36806250 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403058.75596095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.69116774 PAW double counting = 61971.12793979 -60348.17214490 entropy T*S EENTRO = -0.02504204 eigenvalues EBANDS = -2330.53491930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.07100945 eV energy without entropy = -407.04596741 energy(sigma->0) = -407.06266210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11088 total energy-change (2. order) :-0.1754827E+01 (-0.2020900E-01) number of electron 674.0000009 magnetization 25.3044962 augmentation part 200.0778002 magnetization 18.6126851 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.066761 electrons x Angstroem Tr[quadrupol] -14411.086335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000130 eV added-field ion interaction -2.950409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48658E+00 rms(broyden)= 0.48657E+00 rms(prec ) = 0.50467E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8396 4.7091 2.4250 1.6073 1.6073 0.7256 0.7256 0.7342 0.7342 0.5670 0.3838 0.3838 0.3356 0.3356 0.1264 0.3190 0.2627 0.2335 0.2084 0.1866 0.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.70173176 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403070.36489609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.16699669 PAW double counting = 61929.53782982 -60306.37156755 entropy T*S EENTRO = -0.02776304 eigenvalues EBANDS = -2316.69805620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.82583688 eV energy without entropy = -408.79807384 energy(sigma->0) = -408.81658253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10619 total energy-change (2. order) :-0.9303763E+00 (-0.6623298E-02) number of electron 674.0000009 magnetization 24.9479893 augmentation part 200.0581929 magnetization 18.8138214 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.132230 electrons x Angstroem Tr[quadrupol] -14411.458728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000512 eV added-field ion interaction -10.972499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49088E+00 rms(broyden)= 0.49088E+00 rms(prec ) = 0.50954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8246 4.6686 2.3753 1.5795 1.5795 0.5263 0.7250 0.7250 0.7390 0.7390 0.5292 0.3829 0.3829 0.4287 0.4287 0.1264 0.3093 0.2636 0.2332 0.2021 0.1865 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.67926049 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403077.46832524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.35031702 PAW double counting = 61914.37704595 -60291.15425310 entropy T*S EENTRO = -0.02873531 eigenvalues EBANDS = -2301.74141071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.75621319 eV energy without entropy = -409.72747788 energy(sigma->0) = -409.74663476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10699 total energy-change (2. order) :-0.1794956E+00 (-0.1510965E-02) number of electron 674.0000009 magnetization 26.9334515 augmentation part 200.0525838 magnetization 20.9871177 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.143284 electrons x Angstroem Tr[quadrupol] -14411.616473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000601 eV added-field ion interaction -9.324754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48926E+00 rms(broyden)= 0.48925E+00 rms(prec ) = 0.50594E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8800 4.6839 2.2336 2.2026 1.5129 1.5129 0.7261 0.7261 0.7252 0.7252 0.6840 0.6840 0.3845 0.3845 0.4247 0.1264 0.3135 0.2618 0.2618 0.2331 0.1864 0.1969 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.32691666 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403079.53794997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.19652510 PAW double counting = 61909.29560820 -60286.05324274 entropy T*S EENTRO = -0.02853719 eigenvalues EBANDS = -2301.36491655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.93570877 eV energy without entropy = -409.90717158 energy(sigma->0) = -409.92619637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11778 total energy-change (2. order) : 0.7618513E+00 (-0.8131589E-02) number of electron 674.0000009 magnetization 30.5808804 augmentation part 200.0809716 magnetization 23.5381390 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.072773 electrons x Angstroem Tr[quadrupol] -14411.016031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction -3.867454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48457E+00 rms(broyden)= 0.48457E+00 rms(prec ) = 0.50806E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9757 5.0132 4.1176 2.2158 1.4590 1.4590 0.9533 0.9533 0.7243 0.7243 0.6801 0.6801 0.6148 0.3839 0.3839 0.3511 0.1264 0.2972 0.2661 0.2509 0.2332 0.1865 0.1972 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.78466212 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403069.79687828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.87282549 PAW double counting = 61946.16766914 -60323.15848230 entropy T*S EENTRO = -0.02658464 eigenvalues EBANDS = -2316.24695670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.17385745 eV energy without entropy = -409.14727282 energy(sigma->0) = -409.16499591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14239 total energy-change (2. order) : 0.2542514E+00 (-0.1886982E-01) number of electron 674.0000009 magnetization 33.1331032 augmentation part 200.1232412 magnetization 24.0876666 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.004301 electrons x Angstroem Tr[quadrupol] -14410.289627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.202926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47085E+00 rms(broyden)= 0.47084E+00 rms(prec ) = 0.47945E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9960 5.2184 4.9468 2.2696 1.4449 1.4449 1.0312 1.0312 0.7228 0.7228 0.6835 0.6835 0.6026 0.3838 0.3838 0.3518 0.1264 0.2867 0.2806 0.2512 0.2512 0.2322 0.1865 0.1970 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.85519594 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403061.78034895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.44119847 PAW double counting = 61969.22393641 -60346.32578121 entropy T*S EENTRO = -0.01044845 eigenvalues EBANDS = -2328.55324598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.91960604 eV energy without entropy = -408.90915759 energy(sigma->0) = -408.91612322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12591 total energy-change (2. order) :-0.3733030E+00 (-0.7463829E-02) number of electron 674.0000009 magnetization 30.8849613 augmentation part 200.1221809 magnetization 21.0473285 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.050356 electrons x Angstroem Tr[quadrupol] -14409.737950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction 2.225424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52846E+00 rms(broyden)= 0.52845E+00 rms(prec ) = 0.54524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9264 5.1835 3.9280 2.2307 1.4595 1.4595 1.0015 1.0015 0.7234 0.7234 0.6761 0.6761 0.6347 0.3401 0.3838 0.3838 0.3555 0.1264 0.2878 0.2878 0.2555 0.2555 0.2328 0.1865 0.1971 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.87762063 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403054.94475199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.37518034 PAW double counting = 61972.81410361 -60349.86047297 entropy T*S EENTRO = -0.01118759 eigenvalues EBANDS = -2337.77328878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.29290902 eV energy without entropy = -409.28172143 energy(sigma->0) = -409.28917982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.7696580E+00 (-0.3571148E-02) number of electron 674.0000009 magnetization 18.9465309 augmentation part 200.1080731 magnetization 9.7619187 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.007253 electrons x Angstroem Tr[quadrupol] -14410.465098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.320546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48985E+00 rms(broyden)= 0.48985E+00 rms(prec ) = 0.50912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9796 7.1096 2.0134 2.0134 2.1527 1.5524 1.5524 1.0548 1.0548 0.7229 0.7229 0.6809 0.6809 0.6258 0.3839 0.3839 0.4704 0.1264 0.3495 0.3028 0.2611 0.2591 0.2330 0.1865 0.1970 0.2094 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.33172368 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403065.45590168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.51504045 PAW double counting = 61956.36067550 -60333.33655409 entropy T*S EENTRO = -0.00975551 eigenvalues EBANDS = -2324.69768307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.06256700 eV energy without entropy = -410.05281148 energy(sigma->0) = -410.05931516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16470 total energy-change (2. order) :-0.2010445E+01 (-0.1488752E+00) number of electron 674.0000009 magnetization 15.0742855 augmentation part 199.8517462 magnetization 10.8684814 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.367379 electrons x Angstroem Tr[quadrupol] -14415.275278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003948 eV added-field ion interaction -14.043509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64354E+00 rms(broyden)= 0.64330E+00 rms(prec ) = 0.70607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9953 7.7794 2.2357 2.2357 2.1775 1.6129 1.6129 1.0347 1.0347 0.7229 0.7229 0.6803 0.6803 0.6222 0.4871 0.3839 0.3839 0.3508 0.1264 0.3039 0.2622 0.2622 0.2328 0.2246 0.1865 0.1971 0.1700 0.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.60481385 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403131.15153207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.75760801 PAW double counting = 61844.29146256 -60220.78416636 entropy T*S EENTRO = -0.02288713 eigenvalues EBANDS = -2245.99819882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.07301226 eV energy without entropy = -412.05012513 energy(sigma->0) = -412.06538321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13042 total energy-change (2. order) :-0.6254973E+00 (-0.1349541E-01) number of electron 674.0000009 magnetization 15.2600772 augmentation part 199.7299890 magnetization 12.2917006 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.472174 electrons x Angstroem Tr[quadrupol] -14416.314717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006522 eV added-field ion interaction -18.049423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61344E+00 rms(broyden)= 0.61325E+00 rms(prec ) = 0.66008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9659 7.8005 2.1616 2.1616 2.1658 1.6119 1.6119 1.0538 1.0538 0.7229 0.7229 0.6933 0.6933 0.5925 0.5161 0.3839 0.3839 0.1847 0.1264 0.3513 0.3058 0.2681 0.2681 0.2332 0.2413 0.1971 0.1865 0.1696 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.59632539 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403136.81612867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.18686021 PAW double counting = 61807.91614716 -60184.21809252 entropy T*S EENTRO = -0.01300174 eigenvalues EBANDS = -2236.58050713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.69850957 eV energy without entropy = -412.68550784 energy(sigma->0) = -412.69417566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10427 total energy-change (2. order) :-0.3606558E+00 (-0.6094935E-03) number of electron 674.0000009 magnetization 2.7613903 augmentation part 199.5941952 magnetization -0.5358549 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.481646 electrons x Angstroem Tr[quadrupol] -14416.418395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006787 eV added-field ion interaction -18.411509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71755E+00 rms(broyden)= 0.71735E+00 rms(prec ) = 0.77511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1136 11.8637 2.5235 2.5235 2.1071 1.6772 1.6772 1.0923 1.0923 0.7225 0.7225 0.6031 0.6031 0.5690 0.5690 0.3839 0.3839 0.3735 0.3735 0.1264 0.3217 0.3070 0.2559 0.2559 0.2324 0.1865 0.1966 0.2046 0.1691 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.23397509 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403140.79420023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85037578 PAW double counting = 61810.40335806 -60186.71714666 entropy T*S EENTRO = -0.00818416 eigenvalues EBANDS = -2232.25723095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.05916536 eV energy without entropy = -413.05098119 energy(sigma->0) = -413.05643730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16549 total energy-change (2. order) :-0.4055369E+00 (-0.6008423E-01) number of electron 674.0000009 magnetization 2.3071744 augmentation part 199.6406256 magnetization 1.1710515 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.700687 electrons x Angstroem Tr[quadrupol] -14418.735697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014363 eV added-field ion interaction -43.509282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67901E+00 rms(broyden)= 0.67898E+00 rms(prec ) = 0.76955E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1157 12.4918 2.4295 2.4295 2.0447 1.7919 1.7919 0.9901 0.9901 0.7236 0.7236 0.7171 0.7171 0.6629 0.5454 0.4844 0.4844 0.3840 0.3840 0.3582 0.1264 0.2877 0.2877 0.2636 0.2472 0.2333 0.1972 0.1865 0.1879 0.1696 0.1406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.12862559 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403158.98610521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.65392980 PAW double counting = 61731.53140342 -60107.94994980 entropy T*S EENTRO = 0.01897880 eigenvalues EBANDS = -2189.09147260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.46470228 eV energy without entropy = -413.48368108 energy(sigma->0) = -413.47102855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11694 total energy-change (2. order) :-0.5210719E-01 (-0.1964052E-02) number of electron 674.0000009 magnetization 2.8755050 augmentation part 199.9952767 magnetization 2.8507552 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.676528 electrons x Angstroem Tr[quadrupol] -14417.943806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013390 eV added-field ion interaction -50.083086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46994E+00 rms(broyden)= 0.46846E+00 rms(prec ) = 0.55474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1290 12.9905 2.4281 2.4281 1.9468 1.9468 1.9099 0.9866 0.9866 0.8904 0.8904 0.7242 0.7242 0.6006 0.6006 0.5742 0.5742 0.3840 0.3840 0.3565 0.3565 0.1264 0.3003 0.2698 0.2565 0.2330 0.2423 0.1974 0.1865 0.1877 0.1696 0.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.55579502 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403148.25887201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.50883546 PAW double counting = 61761.62924726 -60138.30532044 entropy T*S EENTRO = 0.00426522 eigenvalues EBANDS = -2192.88064770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.51680948 eV energy without entropy = -413.52107470 energy(sigma->0) = -413.51823122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12543 total energy-change (2. order) :-0.5453376E+00 (-0.3383761E-02) number of electron 674.0000009 magnetization 2.4181352 augmentation part 200.0093309 magnetization 2.3329160 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.683532 electrons x Angstroem Tr[quadrupol] -14417.673692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013668 eV added-field ion interaction -54.680390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40303E+00 rms(broyden)= 0.40285E+00 rms(prec ) = 0.47059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2033 15.2549 2.5761 2.5761 2.0793 2.0793 1.5714 1.3153 1.3153 0.8989 0.8989 0.7234 0.7234 0.5631 0.5631 0.5841 0.5841 0.5288 0.3839 0.3839 0.3630 0.1264 0.2971 0.2971 0.2629 0.2509 0.2330 0.1865 0.1972 0.1924 0.1703 0.1630 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.95821266 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403145.15363288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.88661149 PAW double counting = 61808.84168988 -60185.87427513 entropy T*S EENTRO = 0.00585229 eigenvalues EBANDS = -2190.95649313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.06214710 eV energy without entropy = -414.06799939 energy(sigma->0) = -414.06409786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14080 total energy-change (2. order) :-0.9632206E+00 (-0.6589420E-02) number of electron 674.0000009 magnetization 0.8743067 augmentation part 200.0428959 magnetization 0.8824733 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.661819 electrons x Angstroem Tr[quadrupol] -14417.118794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012814 eV added-field ion interaction -56.892661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32347E+00 rms(broyden)= 0.32346E+00 rms(prec ) = 0.37783E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2974 18.9074 2.5045 2.5045 2.1587 2.1587 1.4496 1.4496 1.4759 0.8908 0.8908 0.7229 0.7229 0.6411 0.6411 0.5722 0.5722 0.5625 0.3839 0.3839 0.3769 0.3453 0.1264 0.2985 0.2751 0.2627 0.2481 0.2332 0.1973 0.1865 0.1899 0.1697 0.1559 0.1559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.74679601 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403125.78753485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.73618714 PAW double counting = 61854.20482911 -60231.86286347 entropy T*S EENTRO = 0.00373164 eigenvalues EBANDS = -2207.29640098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02536768 eV energy without entropy = -415.02909932 energy(sigma->0) = -415.02661156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13293 total energy-change (2. order) :-0.4708332E+00 (-0.4632584E-02) number of electron 674.0000009 magnetization 0.7769821 augmentation part 200.1088328 magnetization 1.0330419 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.663819 electrons x Angstroem Tr[quadrupol] -14417.196985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012891 eV added-field ion interaction -53.103419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26485E+00 rms(broyden)= 0.26484E+00 rms(prec ) = 0.31913E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3329 20.8683 2.3635 2.3635 2.1429 2.1429 1.6144 1.5378 1.5378 0.9205 0.9205 0.7230 0.7230 0.7296 0.7296 0.5873 0.5122 0.5122 0.4762 0.3840 0.3840 0.3607 0.1264 0.3045 0.3045 0.2664 0.2518 0.2329 0.2448 0.1973 0.1865 0.1893 0.1697 0.1554 0.1554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.53596056 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403109.43374803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.06891928 PAW double counting = 61848.06591849 -60226.05140754 entropy T*S EENTRO = 0.00505050 eigenvalues EBANDS = -2226.91678188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.49620091 eV energy without entropy = -415.50125140 energy(sigma->0) = -415.49788440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10771 total energy-change (2. order) :-0.2271760E+00 (-0.9010203E-03) number of electron 674.0000009 magnetization 0.9506478 augmentation part 200.1084189 magnetization 1.1798982 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.659143 electrons x Angstroem Tr[quadrupol] -14417.069725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012710 eV added-field ion interaction -50.762695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23434E+00 rms(broyden)= 0.23434E+00 rms(prec ) = 0.28179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3212 21.3484 2.3094 2.3094 2.1671 2.1671 1.6945 1.5525 1.5525 0.9460 0.9460 0.7233 0.7233 0.7630 0.7630 0.5442 0.5442 0.4926 0.4926 0.3840 0.3840 0.3577 0.3577 0.1264 0.3008 0.2814 0.2610 0.2499 0.2327 0.2126 0.1973 0.1865 0.1896 0.1697 0.1553 0.1553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.87686598 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403102.18303554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.75178581 PAW double counting = 61848.34337011 -60226.37331084 entropy T*S EENTRO = 0.00445241 eigenvalues EBANDS = -2236.37339257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72337692 eV energy without entropy = -415.72782933 energy(sigma->0) = -415.72486105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10404 total energy-change (2. order) :-0.1187730E+00 (-0.4066548E-03) number of electron 674.0000009 magnetization 1.2486121 augmentation part 200.1015109 magnetization 1.4093733 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.650001 electrons x Angstroem Tr[quadrupol] -14416.841900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012360 eV added-field ion interaction -50.058682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20544E+00 rms(broyden)= 0.20544E+00 rms(prec ) = 0.24521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3135 21.6253 2.2917 2.2917 2.1740 2.1740 1.7604 1.5746 1.5746 0.9851 0.9851 0.7238 0.7238 0.8187 0.8187 0.5680 0.5680 0.5297 0.5297 0.4751 0.3840 0.3840 0.3654 0.3023 0.3023 0.1264 0.2645 0.2603 0.2446 0.2332 0.1973 0.1865 0.1904 0.1696 0.1734 0.1555 0.1555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.58122859 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403096.33264480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57668346 PAW double counting = 61854.48929319 -60232.56424260 entropy T*S EENTRO = 0.00337893 eigenvalues EBANDS = -2242.82573443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84214995 eV energy without entropy = -415.84552888 energy(sigma->0) = -415.84327626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10859 total energy-change (2. order) :-0.1507415E+00 (-0.5515974E-03) number of electron 674.0000009 magnetization 1.2586300 augmentation part 200.0948765 magnetization 1.3203105 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.639230 electrons x Angstroem Tr[quadrupol] -14416.591243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011954 eV added-field ion interaction -47.321912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17077E+00 rms(broyden)= 0.17077E+00 rms(prec ) = 0.20078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 21.8747 2.2832 2.2832 2.0239 2.0239 2.0184 1.6321 1.6321 1.0503 1.0503 0.8875 0.8875 0.7237 0.7237 0.5661 0.5661 0.5929 0.5929 0.5204 0.3839 0.3839 0.3675 0.3354 0.1264 0.2919 0.2919 0.2653 0.2504 0.2483 0.2330 0.1973 0.1865 0.1895 0.1559 0.1559 0.1698 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.31840505 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403087.18484376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34111895 PAW double counting = 61863.35614705 -60241.51389911 entropy T*S EENTRO = 0.00221464 eigenvalues EBANDS = -2254.54192196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99289141 eV energy without entropy = -415.99510605 energy(sigma->0) = -415.99362963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10907 total energy-change (2. order) :-0.1355158E+00 (-0.4907300E-03) number of electron 674.0000009 magnetization 1.3574831 augmentation part 200.1088522 magnetization 1.3873687 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.617964 electrons x Angstroem Tr[quadrupol] -14416.166592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011172 eV added-field ion interaction -43.903861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14686E+00 rms(broyden)= 0.14686E+00 rms(prec ) = 0.17165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3068 21.8293 2.2642 2.2642 2.2810 2.2286 2.2286 1.4843 1.4843 1.1699 1.1699 0.9908 0.9908 0.7233 0.7233 0.6413 0.6413 0.5538 0.5538 0.5592 0.5021 0.3840 0.3840 0.3624 0.3268 0.2965 0.1264 0.2826 0.2619 0.2519 0.2331 0.2446 0.1973 0.1865 0.1897 0.1698 0.1560 0.1560 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.73723830 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403070.41230967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09470743 PAW double counting = 61863.99869575 -60242.23342141 entropy T*S EENTRO = 0.00216612 eigenvalues EBANDS = -2274.54537144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12840720 eV energy without entropy = -416.13057332 energy(sigma->0) = -416.12912924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11551 total energy-change (2. order) :-0.1156300E+00 (-0.6951632E-03) number of electron 674.0000009 magnetization 1.7807721 augmentation part 200.1312567 magnetization 1.7512354 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.575196 electrons x Angstroem Tr[quadrupol] -14415.461240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009679 eV added-field ion interaction -39.149192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12062E+00 rms(broyden)= 0.12062E+00 rms(prec ) = 0.14267E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3027 21.5775 2.5884 2.5884 2.2438 2.2438 2.1842 1.5141 1.5141 1.2579 1.2579 0.9979 0.9979 0.7233 0.7233 0.7170 0.7170 0.6083 0.5401 0.5401 0.5299 0.3840 0.3840 0.3948 0.3663 0.1264 0.3013 0.3013 0.2760 0.2620 0.2495 0.2331 0.2425 0.1973 0.1865 0.1896 0.1698 0.1559 0.1559 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.49339984 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403046.48924404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84711944 PAW double counting = 61864.72812697 -60243.05723971 entropy T*S EENTRO = 0.00159597 eigenvalues EBANDS = -2302.99768336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24403717 eV energy without entropy = -416.24563315 energy(sigma->0) = -416.24456916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12564 total energy-change (2. order) :-0.1509754E+00 (-0.1218864E-02) number of electron 674.0000009 magnetization 1.8448877 augmentation part 200.1580199 magnetization 1.6621366 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.498841 electrons x Angstroem Tr[quadrupol] -14414.199564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007280 eV added-field ion interaction -32.463943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82568E-01 rms(broyden)= 0.82566E-01 rms(prec ) = 0.95185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3056 21.5347 2.7896 2.7896 2.2474 2.2474 1.8916 1.8916 1.7516 1.2937 1.2937 1.0092 1.0092 0.7234 0.7234 0.7682 0.7682 0.5491 0.5491 0.5801 0.5801 0.5506 0.3839 0.3839 0.3618 0.3541 0.2987 0.2987 0.1264 0.2724 0.2614 0.2494 0.2331 0.2407 0.1973 0.1865 0.1896 0.1698 0.1559 0.1559 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.18104827 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -403010.23834452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53210525 PAW double counting = 61875.57150056 -60254.07750371 entropy T*S EENTRO = 0.00151047 eigenvalues EBANDS = -2345.59521660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39501256 eV energy without entropy = -416.39652303 energy(sigma->0) = -416.39551605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12304 total energy-change (2. order) :-0.1310480E+00 (-0.8945746E-03) number of electron 674.0000009 magnetization 1.3345323 augmentation part 200.1765559 magnetization 1.0790415 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.437617 electrons x Angstroem Tr[quadrupol] -14413.152757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005603 eV added-field ion interaction -25.868203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61266E-01 rms(broyden)= 0.61264E-01 rms(prec ) = 0.63431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3321 21.7358 4.3777 2.2719 2.2719 2.3615 2.2255 2.2255 1.4863 1.3058 1.3058 1.0176 1.0176 0.7234 0.7234 0.7635 0.7635 0.6632 0.6632 0.5482 0.5482 0.5581 0.3839 0.3839 0.4020 0.3701 0.3247 0.1264 0.2980 0.2980 0.2699 0.2600 0.2496 0.2331 0.2408 0.1973 0.1865 0.1896 0.1559 0.1559 0.1698 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.77846570 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402979.64960348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28399364 PAW double counting = 61888.61208850 -60267.28327433 entropy T*S EENTRO = 0.00125658 eigenvalues EBANDS = -2382.49887491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52606059 eV energy without entropy = -416.52731717 energy(sigma->0) = -416.52647945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12775 total energy-change (2. order) :-0.1227370E+00 (-0.1321544E-02) number of electron 674.0000009 magnetization 0.7742150 augmentation part 200.2047734 magnetization 0.5689921 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.358440 electrons x Angstroem Tr[quadrupol] -14411.788122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003759 eV added-field ion interaction -19.049036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50904E-01 rms(broyden)= 0.50900E-01 rms(prec ) = 0.54435E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3577 22.2323 5.6351 2.2861 2.2861 2.3767 2.2727 2.2727 1.3335 1.3335 1.3420 0.9902 0.9902 0.7234 0.7234 0.8065 0.8065 0.7041 0.7041 0.5449 0.5449 0.5660 0.5660 0.3839 0.3839 0.3635 0.3635 0.1264 0.3046 0.2951 0.2951 0.2666 0.2593 0.2481 0.2331 0.2407 0.1973 0.1865 0.1896 0.1559 0.1559 0.1698 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.59947584 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402940.06130590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03083993 PAW double counting = 61899.66271912 -60278.49735934 entropy T*S EENTRO = 0.00063604 eigenvalues EBANDS = -2428.61369097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64879757 eV energy without entropy = -416.64943360 energy(sigma->0) = -416.64900958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11319 total energy-change (2. order) :-0.5908294E-01 (-0.4430917E-03) number of electron 674.0000009 magnetization 0.3998889 augmentation part 200.2186986 magnetization 0.2983459 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.325707 electrons x Angstroem Tr[quadrupol] -14411.240506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003104 eV added-field ion interaction -15.365930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45028E-01 rms(broyden)= 0.45027E-01 rms(prec ) = 0.48692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 22.5028 5.8378 2.2892 2.2892 2.5350 2.3097 2.3097 1.3558 1.3558 1.1899 0.9680 0.9680 0.8924 0.8924 0.7234 0.7234 0.8008 0.6363 0.6363 0.5463 0.5463 0.5605 0.3839 0.3839 0.3962 0.3719 0.3563 0.1264 0.3005 0.3005 0.2738 0.2626 0.2557 0.2495 0.2331 0.2403 0.1973 0.1865 0.1896 0.1698 0.1559 0.1559 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.28323745 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402922.89627578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92230112 PAW double counting = 61904.19860762 -60283.10057677 entropy T*S EENTRO = 0.00017526 eigenvalues EBANDS = -2449.34523714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70788051 eV energy without entropy = -416.70805577 energy(sigma->0) = -416.70793893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10927 total energy-change (2. order) :-0.4134871E-01 (-0.2700880E-03) number of electron 674.0000009 magnetization 0.2121851 augmentation part 200.2227985 magnetization 0.1887205 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.310425 electrons x Angstroem Tr[quadrupol] -14410.940156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002819 eV added-field ion interaction -13.718750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38288E-01 rms(broyden)= 0.38287E-01 rms(prec ) = 0.40954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 22.7121 6.0998 2.9514 2.2920 2.2920 2.3422 2.3422 1.4263 1.4263 1.2938 1.2938 0.9869 0.9869 0.7234 0.7234 0.8484 0.8484 0.6725 0.6725 0.5460 0.5460 0.5825 0.5825 0.3839 0.3839 0.3723 0.3723 0.3236 0.2976 0.2976 0.1264 0.2706 0.2615 0.2509 0.2331 0.2435 0.2408 0.1973 0.1865 0.1896 0.1698 0.1559 0.1559 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.93070178 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402915.41756087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87378847 PAW double counting = 61908.29698267 -60287.21969587 entropy T*S EENTRO = 0.00028074 eigenvalues EBANDS = -2458.44361385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74922922 eV energy without entropy = -416.74950996 energy(sigma->0) = -416.74932280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12155 total energy-change (2. order) :-0.9518187E-01 (-0.7147749E-03) number of electron 674.0000009 magnetization -0.3570968 augmentation part 200.2133930 magnetization -0.3413315 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.292330 electrons x Angstroem Tr[quadrupol] -14410.456130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002500 eV added-field ion interaction -12.046892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33227E-01 rms(broyden)= 0.33226E-01 rms(prec ) = 0.36352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3794 23.4275 4.7774 2.8718 2.1504 2.1504 2.0235 2.0235 1.4878 0.9743 0.9743 1.0429 1.0429 0.8909 0.8909 0.5814 0.5814 0.6375 0.6375 0.5464 0.5464 0.3602 0.3602 0.3609 0.3609 0.1269 0.1491 0.1491 0.3162 0.3035 0.2932 0.1663 0.1685 0.1874 0.1892 0.1973 0.2650 0.2471 0.2353 0.2387 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.60287860 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402907.91918290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80248733 PAW double counting = 61915.84300441 -60294.74734660 entropy T*S EENTRO = 0.00033974 eigenvalues EBANDS = -2467.65647940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84441109 eV energy without entropy = -416.84475084 energy(sigma->0) = -416.84452434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12318 total energy-change (2. order) :-0.2435700E-01 (-0.5764161E-03) number of electron 674.0000009 magnetization -0.1527312 augmentation part 200.1986233 magnetization -0.0141947 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.330985 electrons x Angstroem Tr[quadrupol] -14410.889324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003205 eV added-field ion interaction -12.652312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34853E-01 rms(broyden)= 0.34851E-01 rms(prec ) = 0.40431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4039 23.2614 6.5159 2.8338 2.1581 2.1581 2.0659 2.0659 1.3814 1.0949 1.0949 0.9610 0.9610 0.9507 0.9507 0.7652 0.7652 0.5803 0.5803 0.5620 0.5620 0.3609 0.3609 0.3873 0.3565 0.3565 0.1283 0.1489 0.1489 0.3064 0.3064 0.2928 0.1666 0.1682 0.1874 0.1890 0.1973 0.2649 0.2472 0.2354 0.2385 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.99675418 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402920.28598116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85389053 PAW double counting = 61901.95600913 -60280.68520843 entropy T*S EENTRO = 0.00106237 eigenvalues EBANDS = -2454.93518243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86876810 eV energy without entropy = -416.86983047 energy(sigma->0) = -416.86912222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11368 total energy-change (2. order) :-0.5246718E-01 (-0.2789615E-03) number of electron 674.0000009 magnetization 0.0430934 augmentation part 200.1902958 magnetization 0.1171306 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.323459 electrons x Angstroem Tr[quadrupol] -14410.570635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003061 eV added-field ion interaction -11.399543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21607E-01 rms(broyden)= 0.21606E-01 rms(prec ) = 0.24319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4282 23.0445 7.9591 2.7792 2.1711 2.1711 2.0609 2.0609 1.8046 1.3210 1.3210 0.9512 0.9512 0.9055 0.9055 0.7700 0.7700 0.5809 0.5809 0.5480 0.5480 0.4932 0.3660 0.3660 0.3689 0.3689 0.3359 0.1446 0.1446 0.1518 0.1683 0.1683 0.1884 0.1884 0.1970 0.3038 0.3038 0.2926 0.2642 0.2468 0.2433 0.2365 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.24966743 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402914.44573737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79139420 PAW double counting = 61902.16399546 -60280.87264758 entropy T*S EENTRO = 0.00060085 eigenvalues EBANDS = -2462.03839599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92123528 eV energy without entropy = -416.92183613 energy(sigma->0) = -416.92143556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11369 total energy-change (2. order) :-0.4211936E-01 (-0.1943725E-03) number of electron 674.0000009 magnetization 0.0940811 augmentation part 200.1873068 magnetization 0.1116534 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.323930 electrons x Angstroem Tr[quadrupol] -14410.391332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003070 eV added-field ion interaction -10.449656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12903E-01 rms(broyden)= 0.12903E-01 rms(prec ) = 0.14034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4476 23.0752 9.0842 2.7267 2.1764 2.1764 2.2179 2.0875 2.0875 1.4257 1.4257 0.9518 0.9518 0.9192 0.9192 0.7757 0.7757 0.5807 0.5807 0.5633 0.5633 0.5612 0.4030 0.3520 0.3520 0.3654 0.3579 0.1441 0.1441 0.1548 0.1685 0.1685 0.1884 0.1884 0.1970 0.3176 0.2999 0.2950 0.2940 0.2636 0.2466 0.2363 0.2386 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.19954534 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402911.20228713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74533470 PAW double counting = 61899.94490847 -60278.63446756 entropy T*S EENTRO = 0.00052174 eigenvalues EBANDS = -2466.24679791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96335464 eV energy without entropy = -416.96387638 energy(sigma->0) = -416.96352855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11020 total energy-change (2. order) :-0.4940929E-01 (-0.1041520E-03) number of electron 674.0000009 magnetization 0.0372532 augmentation part 200.1888175 magnetization 0.0316723 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.329676 electrons x Angstroem Tr[quadrupol] -14410.368763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003180 eV added-field ion interaction -8.667786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10471E-01 rms(broyden)= 0.10470E-01 rms(prec ) = 0.12625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 23.2208 10.1109 2.1733 2.1733 2.5690 2.5690 2.1173 2.1173 1.4599 1.4599 0.9513 0.9513 0.9348 0.9348 0.8039 0.8039 0.5800 0.5800 0.6847 0.5670 0.5670 0.5265 0.3500 0.3500 0.3859 0.3694 0.3504 0.1381 0.1532 0.1532 0.1679 0.1679 0.1877 0.1888 0.1970 0.3087 0.3059 0.2930 0.2697 0.2636 0.2465 0.2363 0.2381 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.98130566 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402909.43570040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69534114 PAW double counting = 61896.91858193 -60275.59741435 entropy T*S EENTRO = 0.00049308 eigenvalues EBANDS = -2469.80525870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01276393 eV energy without entropy = -417.01325701 energy(sigma->0) = -417.01292829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10581 total energy-change (2. order) :-0.3545744E-01 (-0.3629923E-04) number of electron 674.0000009 magnetization -0.0179040 augmentation part 200.1903132 magnetization -0.0187075 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.335662 electrons x Angstroem Tr[quadrupol] -14410.399897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003296 eV added-field ion interaction -7.823677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10252E-01 rms(broyden)= 0.10252E-01 rms(prec ) = 0.13348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3255 19.2006 7.0864 2.4092 2.4092 2.3044 2.3044 2.1763 1.5261 1.0821 1.0821 0.6914 0.6914 0.8335 0.7362 0.6550 0.6550 0.5687 0.5687 0.5304 0.1155 0.4223 0.3687 0.3687 0.3773 0.3358 0.3358 0.1621 0.1684 0.1700 0.1869 0.1968 0.2099 0.3014 0.2905 0.2275 0.2394 0.2445 0.2692 0.2617 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.82529728 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402909.12880587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65984254 PAW double counting = 61895.51829706 -60274.19707008 entropy T*S EENTRO = 0.00055152 eigenvalues EBANDS = -2470.95622154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04822137 eV energy without entropy = -417.04877289 energy(sigma->0) = -417.04840521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9460 total energy-change (2. order) :-0.1390592E-01 (-0.1149225E-04) number of electron 674.0000009 magnetization -0.0017608 augmentation part 200.1909456 magnetization 0.0085414 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.342611 electrons x Angstroem Tr[quadrupol] -14409.846159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003434 eV added-field ion interaction -20.252235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62248E-02 rms(broyden)= 0.62245E-02 rms(prec ) = 0.73365E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3474 19.1226 8.4456 2.3919 2.3919 2.3856 2.2395 2.2395 1.5947 1.1853 1.0123 1.0123 0.7262 0.7262 0.7646 0.6626 0.6626 0.5710 0.5710 0.5671 0.5461 0.1094 0.4111 0.3855 0.3742 0.3742 0.3276 0.1626 0.1701 0.1748 0.1832 0.1950 0.2025 0.3014 0.2908 0.2932 0.2169 0.2662 0.2593 0.2441 0.2441 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.39660226 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402910.59544762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65095002 PAW double counting = 61895.57581300 -60274.25860299 entropy T*S EENTRO = 0.00063133 eigenvalues EBANDS = -2457.06196100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06212729 eV energy without entropy = -417.06275862 energy(sigma->0) = -417.06233773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10302 total energy-change (2. order) :-0.2064443E-01 (-0.2245799E-04) number of electron 674.0000009 magnetization -0.0085025 augmentation part 200.1896612 magnetization -0.0054465 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.349716 electrons x Angstroem Tr[quadrupol] -14409.594957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003578 eV added-field ion interaction -25.889306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53361E-02 rms(broyden)= 0.53359E-02 rms(prec ) = 0.62823E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3465 19.1129 8.8877 2.3893 2.3893 2.6870 2.1434 2.1434 1.7400 1.4629 0.9565 0.9565 0.7199 0.7199 0.7697 0.6777 0.6777 0.6800 0.5523 0.5523 0.5345 0.4260 0.4260 0.1094 0.3796 0.3507 0.3507 0.3233 0.1626 0.1736 0.1701 0.1863 0.1926 0.2011 0.2147 0.3007 0.2921 0.2865 0.2668 0.2590 0.2399 0.2417 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.75938729 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402911.58594278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63513696 PAW double counting = 61895.95865934 -60274.64316718 entropy T*S EENTRO = 0.00061195 eigenvalues EBANDS = -2450.43734502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08277172 eV energy without entropy = -417.08338367 energy(sigma->0) = -417.08297570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9230 total energy-change (2. order) :-0.6367055E-02 (-0.8031931E-05) number of electron 674.0000009 magnetization -0.0225447 augmentation part 200.1888608 magnetization -0.0185859 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.356757 electrons x Angstroem Tr[quadrupol] -14409.598793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003723 eV added-field ion interaction -27.474961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41090E-02 rms(broyden)= 0.41087E-02 rms(prec ) = 0.47921E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3478 19.1364 9.0040 2.9858 2.3891 2.3891 2.0968 2.0968 1.9987 1.5110 0.9977 0.9977 0.7189 0.7189 0.7779 0.7779 0.7037 0.7037 0.5715 0.5715 0.5777 0.5183 0.1114 0.4205 0.3784 0.3605 0.3605 0.3372 0.3225 0.1626 0.1694 0.1731 0.1855 0.1939 0.2016 0.3031 0.2911 0.2161 0.2742 0.2680 0.2601 0.2401 0.2401 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.17358639 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402913.33017948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63238112 PAW double counting = 61895.96675837 -60274.65293827 entropy T*S EENTRO = 0.00061483 eigenvalues EBANDS = -2447.10924947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08913878 eV energy without entropy = -417.08975361 energy(sigma->0) = -417.08934372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8840 total energy-change (2. order) :-0.3332548E-02 (-0.6834860E-05) number of electron 674.0000009 magnetization 0.0030606 augmentation part 200.1887049 magnetization 0.0102979 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.365034 electrons x Angstroem Tr[quadrupol] -14409.680905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003898 eV added-field ion interaction -28.112444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34592E-02 rms(broyden)= 0.34589E-02 rms(prec ) = 0.39402E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 19.1350 9.6417 3.2299 2.3590 2.3590 2.1789 2.1789 2.1068 1.4959 1.1406 1.1406 1.0528 0.7263 0.7263 0.7816 0.6709 0.6709 0.6431 0.5755 0.5755 0.5158 0.4208 0.4208 0.1112 0.3798 0.3559 0.3559 0.3277 0.1627 0.1736 0.1697 0.1899 0.1899 0.2005 0.2158 0.3061 0.3013 0.2852 0.2400 0.2400 0.2444 0.2730 0.2658 0.2597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.53592831 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402915.49520156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63109377 PAW double counting = 61895.42937871 -60274.11715874 entropy T*S EENTRO = 0.00062690 eigenvalues EBANDS = -2444.30702644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09247132 eV energy without entropy = -417.09309823 energy(sigma->0) = -417.09268029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8713 total energy-change (2. order) :-0.2093531E-02 (-0.6690257E-05) number of electron 674.0000009 magnetization 0.0228074 augmentation part 200.1882355 magnetization 0.0236317 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.371023 electrons x Angstroem Tr[quadrupol] -14409.841395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004027 eV added-field ion interaction -26.359660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25270E-02 rms(broyden)= 0.25266E-02 rms(prec ) = 0.29670E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2057 12.2993 8.8441 2.9813 2.4065 2.0468 2.0468 1.9430 1.6531 1.2640 0.9723 0.9723 0.8526 0.7351 0.7351 0.5958 0.5958 0.6474 0.5755 0.5151 0.1090 0.4299 0.4299 0.3694 0.1625 0.1704 0.1704 0.1789 0.1969 0.1969 0.3522 0.3315 0.3315 0.3023 0.2956 0.2664 0.2689 0.2543 0.2451 0.2427 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.28858349 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402916.98109176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62964048 PAW double counting = 61894.85243692 -60273.53916157 entropy T*S EENTRO = 0.00061470 eigenvalues EBANDS = -2444.57547483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09456485 eV energy without entropy = -417.09517956 energy(sigma->0) = -417.09476976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7290 total energy-change (2. order) :-0.7462398E-03 (-0.2184417E-05) number of electron 674.0000009 magnetization 0.0294011 augmentation part 200.1879238 magnetization 0.0253923 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.373414 electrons x Angstroem Tr[quadrupol] -14409.911587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004079 eV added-field ion interaction -25.415465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23768E-02 rms(broyden)= 0.23765E-02 rms(prec ) = 0.27916E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2170 12.4455 9.0416 3.2792 2.0820 2.0820 2.4069 2.0075 1.8680 1.4958 0.9582 0.9582 0.8540 0.7375 0.7375 0.7571 0.5950 0.5950 0.6086 0.5451 0.4375 0.4375 0.1086 0.3692 0.3569 0.1626 0.1708 0.1708 0.1737 0.1956 0.1956 0.3347 0.3280 0.3108 0.2967 0.2853 0.2395 0.2427 0.2454 0.2543 0.2664 0.2608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.23272660 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402917.49042823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62940859 PAW double counting = 61894.66218004 -60273.34776645 entropy T*S EENTRO = 0.00061781 eigenvalues EBANDS = -2445.01193718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09531109 eV energy without entropy = -417.09592891 energy(sigma->0) = -417.09551703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7124 total energy-change (2. order) :-0.4455824E-03 (-0.1873878E-05) number of electron 674.0000009 magnetization 0.0162635 augmentation part 200.1877435 magnetization 0.0105647 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.376883 electrons x Angstroem Tr[quadrupol] -14410.003223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004155 eV added-field ion interaction -24.527074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22003E-02 rms(broyden)= 0.22001E-02 rms(prec ) = 0.25011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2239 12.9748 8.9427 3.5900 2.0811 2.0811 2.4050 1.9930 1.8603 1.7385 0.9789 0.9789 0.7549 0.7549 0.8128 0.8128 0.6090 0.6090 0.5850 0.5850 0.4776 0.4151 0.4151 0.1092 0.3649 0.3649 0.1626 0.1707 0.1707 0.1735 0.1956 0.1956 0.3354 0.3276 0.3001 0.3001 0.2791 0.2663 0.2545 0.2470 0.2470 0.2393 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.12104195 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402918.43864882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62995448 PAW double counting = 61894.35506365 -60273.03987384 entropy T*S EENTRO = 0.00061452 eigenvalues EBANDS = -2444.95379634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09575668 eV energy without entropy = -417.09637119 energy(sigma->0) = -417.09596152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6224 total energy-change (2. order) :-0.9693959E-04 (-0.6451764E-06) number of electron 674.0000009 magnetization 0.0047673 augmentation part 200.1877489 magnetization 0.0018547 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.379079 electrons x Angstroem Tr[quadrupol] -14410.091990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004204 eV added-field ion interaction -23.538988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16791E-02 rms(broyden)= 0.16787E-02 rms(prec ) = 0.18536E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2222 13.0498 8.9107 3.7379 2.0434 2.0434 2.2814 2.2814 1.9966 1.6372 1.0453 1.0453 0.7635 0.7635 0.7978 0.7978 0.5947 0.5947 0.7020 0.6645 0.5394 0.5394 0.0931 0.4227 0.4227 0.3733 0.3478 0.3369 0.1644 0.1644 0.1637 0.1682 0.1942 0.1982 0.3101 0.3011 0.2958 0.2757 0.2636 0.2561 0.2353 0.2475 0.2466 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.10907868 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402919.16520408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63057991 PAW double counting = 61894.17770937 -60272.86271365 entropy T*S EENTRO = 0.00061754 eigenvalues EBANDS = -2445.21580912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09585362 eV energy without entropy = -417.09647116 energy(sigma->0) = -417.09605946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6332 total energy-change (2. order) :-0.1134405E-03 (-0.5426871E-06) number of electron 674.0000009 magnetization 0.0026200 augmentation part 200.1876617 magnetization 0.0021257 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.380948 electrons x Angstroem Tr[quadrupol] -14410.114565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004246 eV added-field ion interaction -23.655038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14676E-02 rms(broyden)= 0.14672E-02 rms(prec ) = 0.16297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2249 13.1120 9.2849 3.7511 2.0218 2.0218 2.3801 2.3204 2.0380 1.6562 1.2402 1.0736 0.7688 0.7688 0.8334 0.8334 0.7630 0.6162 0.6162 0.6384 0.5476 0.5219 0.0935 0.4468 0.4155 0.3721 0.3621 0.1646 0.1646 0.1637 0.1683 0.1942 0.1983 0.3372 0.3372 0.3119 0.2977 0.2977 0.2756 0.2644 0.2355 0.2546 0.2457 0.2457 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.99298705 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402919.69431301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63073991 PAW double counting = 61894.03191966 -60272.71662573 entropy T*S EENTRO = 0.00061662 eigenvalues EBANDS = -2444.57117929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09596706 eV energy without entropy = -417.09658368 energy(sigma->0) = -417.09617260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5292 total energy-change (2. order) :-0.1182313E-03 (-0.5073613E-06) number of electron 674.0000009 magnetization -0.0020995 augmentation part 200.1875329 magnetization -0.0022261 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.382245 electrons x Angstroem Tr[quadrupol] -14410.067129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004274 eV added-field ion interaction -24.876043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13739E-02 rms(broyden)= 0.13735E-02 rms(prec ) = 0.15565E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1426 11.2727 6.3828 3.3151 1.9023 1.9023 2.4285 1.7625 1.6962 1.6962 1.2503 0.7923 0.7923 0.8770 0.8770 0.8533 0.6482 0.5777 0.5357 0.5357 0.4530 0.4530 0.1009 0.3703 0.3703 0.1519 0.1587 0.1652 0.1806 0.1929 0.3283 0.3242 0.2936 0.2936 0.2747 0.2664 0.2664 0.2329 0.2398 0.2459 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.77195317 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402919.97048542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63046798 PAW double counting = 61893.93724268 -60272.62127798 entropy T*S EENTRO = 0.00061624 eigenvalues EBANDS = -2443.07448968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09608529 eV energy without entropy = -417.09670153 energy(sigma->0) = -417.09629070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4993 total energy-change (2. order) :-0.2247134E-04 (-0.2965659E-06) number of electron 674.0000009 magnetization -0.0030246 augmentation part 200.1875340 magnetization -0.0022277 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.382955 electrons x Angstroem Tr[quadrupol] -14410.074134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004290 eV added-field ion interaction -24.922202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11738E-02 rms(broyden)= 0.11733E-02 rms(prec ) = 0.13082E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1430 11.3067 6.4009 3.3594 2.5576 1.9334 1.9334 2.0027 1.6589 1.6589 1.2567 1.0531 0.8021 0.8021 0.8189 0.8189 0.7180 0.6092 0.5431 0.5431 0.5367 0.0685 0.4717 0.3908 0.3772 0.3772 0.1523 0.1594 0.1648 0.1804 0.1927 0.3312 0.3226 0.2955 0.2955 0.2736 0.2695 0.2656 0.2325 0.2376 0.2473 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.72577815 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402920.14019064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63009372 PAW double counting = 61893.84572220 -60272.52951027 entropy T*S EENTRO = 0.00061822 eigenvalues EBANDS = -2442.85850686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09610776 eV energy without entropy = -417.09672598 energy(sigma->0) = -417.09631383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5204 total energy-change (2. order) :-0.1278349E-05 (-0.1969415E-06) number of electron 674.0000009 magnetization -0.0030246 augmentation part 200.1875340 magnetization -0.0022277 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.381907 electrons x Angstroem Tr[quadrupol] -14410.894073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004267 eV added-field ion interaction -8.901550 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.74645351 Ewald energy TEWEN = 352939.27925441 -Hartree energ DENC = -402920.39418536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63011548 PAW double counting = 61893.82417981 -60272.50792121 entropy T*S EENTRO = 0.00062634 eigenvalues EBANDS = -2458.62526533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09610904 eV energy without entropy = -417.09673538 energy(sigma->0) = -417.09631782 -------------------------------------------------------------------------------------------------------- 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 -73.7140 2 -73.7023 3 -73.7161 4 -73.7053 5 -73.7161 6 -73.7082 7 -73.7145 8 -73.7086 9 -73.7110 10 -73.7066 11 -73.7108 12 -73.7054 13 -73.7072 14 -73.6947 15 -73.7134 16 -73.7092 17 -74.2269 18 -74.2354 19 -74.2295 20 -74.2233 21 -74.2168 22 -74.2274 23 -74.2258 24 -74.2387 25 -74.2323 26 -74.2277 27 -74.2205 28 -74.2243 29 -74.2308 30 -74.2318 31 -74.2195 32 -74.2450 33 -74.2778 34 -74.2174 35 -74.2543 36 -74.2322 37 -74.2097 38 -74.2183 39 -74.2207 40 -74.2196 41 -74.2317 42 -74.2271 43 -74.2307 44 -74.2246 45 -74.2147 46 -74.2277 47 -74.2428 48 -74.2155 49 -73.9114 50 -73.6697 51 -73.7446 52 -73.6831 53 -73.7353 54 -73.7115 55 -73.7274 56 -73.7278 57 -73.7002 58 -73.7171 59 -73.7186 60 -73.7070 61 -73.7467 62 -73.7135 63 -73.7223 64 -73.7255 65 -40.7677 66 -40.3700 67 -39.8523 68 -39.9075 69 -77.4777 70 -76.2350 71 -77.1828 72 -77.2736 73 -95.3192 E-fermi : -0.0590 XC(G=0): -5.1503 alpha+bet : -5.3970 Fermi energy: -0.0590068150 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0566 1.00000 2 -21.9049 1.00000 3 -21.6740 1.00000 4 -20.7771 1.00000 5 -10.9525 1.00000 6 -9.6665 1.00000 7 -9.5297 1.00000 8 -8.6963 1.00000 9 -8.3035 1.00000 10 -7.8423 1.00000 11 -7.8303 1.00000 12 -7.8249 1.00000 13 -7.8209 1.00000 14 -7.8184 1.00000 15 -7.8146 1.00000 16 -7.6344 1.00000 17 -7.2749 1.00000 18 -7.2132 1.00000 19 -7.1870 1.00000 20 -7.1382 1.00000 21 -6.9095 1.00000 22 -6.8960 1.00000 23 -6.8916 1.00000 24 -6.8005 1.00000 25 -6.7528 1.00000 26 -6.7510 1.00000 27 -6.7484 1.00000 28 -6.7420 1.00000 29 -6.7330 1.00000 30 -6.7303 1.00000 31 -6.7266 1.00000 32 -6.7237 1.00000 33 -6.6187 1.00000 34 -6.2888 1.00000 35 -6.2868 1.00000 36 -6.2835 1.00000 37 -6.0049 1.00000 38 -5.9930 1.00000 39 -5.9906 1.00000 40 -5.9882 1.00000 41 -5.9852 1.00000 42 -5.9828 1.00000 43 -5.9811 1.00000 44 -5.9783 1.00000 45 -5.9752 1.00000 46 -5.9740 1.00000 47 -5.9730 1.00000 48 -5.9696 1.00000 49 -5.9695 1.00000 50 -5.9676 1.00000 51 -5.9648 1.00000 52 -5.8905 1.00000 53 -5.8813 1.00000 54 -5.8772 1.00000 55 -5.8266 1.00000 56 -5.8215 1.00000 57 -5.8175 1.00000 58 -5.8163 1.00000 59 -5.8144 1.00000 60 -5.8120 1.00000 61 -5.6511 1.00000 62 -5.6321 1.00000 63 -5.6264 1.00000 64 -5.6249 1.00000 65 -5.6212 1.00000 66 -5.6169 1.00000 67 -5.5058 1.00000 68 -5.5002 1.00000 69 -5.4994 1.00000 70 -5.4959 1.00000 71 -5.4934 1.00000 72 -5.4897 1.00000 73 -5.1905 1.00000 74 -5.1651 1.00000 75 -5.1503 1.00000 76 -5.1487 1.00000 77 -5.1479 1.00000 78 -5.1448 1.00000 79 -5.1038 1.00000 80 -5.0831 1.00000 81 -5.0549 1.00000 82 -5.0528 1.00000 83 -5.0100 1.00000 84 -4.9892 1.00000 85 -4.9863 1.00000 86 -4.9810 1.00000 87 -4.9776 1.00000 88 -4.9540 1.00000 89 -4.9487 1.00000 90 -4.9447 1.00000 91 -4.9436 1.00000 92 -4.9406 1.00000 93 -4.9375 1.00000 94 -4.8993 1.00000 95 -4.7955 1.00000 96 -4.6062 1.00000 97 -4.5477 1.00000 98 -4.5394 1.00000 99 -4.5304 1.00000 100 -4.5295 1.00000 101 -4.5235 1.00000 102 -4.5089 1.00000 103 -4.4886 1.00000 104 -4.4862 1.00000 105 -4.4819 1.00000 106 -4.4786 1.00000 107 -4.4760 1.00000 108 -4.4740 1.00000 109 -4.4718 1.00000 110 -4.4685 1.00000 111 -4.4663 1.00000 112 -4.4653 1.00000 113 -4.4568 1.00000 114 -4.4075 1.00000 115 -4.3449 1.00000 116 -4.3417 1.00000 117 -4.3406 1.00000 118 -4.3358 1.00000 119 -4.3298 1.00000 120 -4.3173 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-.311E+01 0.146E-02 0.343E-02 -.131E-01 ----------------------------------------------------------------------------------------------- -.483E+02 0.705E+01 -.149E+02 0.426E-12 0.284E-12 -.341E-10 0.483E+02 -.702E+01 0.100E+02 -.569E-03 -.252E-01 0.493E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01114 6.37027 0.02032 0.003190 0.001330 -0.011109 9.62644 8.76986 0.01341 0.002639 -0.001040 -0.006525 8.24259 6.37108 0.02236 -0.000280 -0.002025 -0.024588 6.85469 8.77072 0.01888 -0.000870 0.003787 -0.015362 12.39879 3.96785 0.02268 -0.001868 0.001404 -0.010520 11.01431 1.56763 0.02647 0.001208 -0.002021 -0.011692 9.62779 3.96918 0.02107 0.001773 -0.004283 -0.014846 2.69949 1.57080 0.02257 0.002408 -0.002872 0.004271 15.16967 8.77047 0.02252 -0.005101 -0.001695 -0.019647 13.78150 6.36984 0.01892 -0.000642 0.000131 -0.017062 12.39749 8.76896 0.01898 -0.000220 -0.002148 -0.009768 5.46916 6.37079 0.01962 -0.007521 -0.002030 -0.032361 8.24129 1.56627 0.02360 -0.003246 -0.006825 -0.010854 6.85594 3.96775 0.01943 -0.001571 -0.003766 -0.019923 5.46748 1.56738 0.02520 0.005583 0.000676 0.003866 4.08223 3.96718 0.02318 0.001676 -0.000919 -0.005868 12.39718 7.16596 2.31486 0.006982 0.001373 -0.004857 11.01302 4.76613 2.31558 0.019948 -0.004381 -0.023718 9.62879 7.16779 2.31720 0.005572 0.004136 -0.027161 13.78617 4.76485 2.31706 0.001538 0.003904 -0.018684 11.01328 9.56664 2.31602 0.005603 -0.002165 -0.001585 4.09174 2.37050 2.33189 0.008684 0.004529 0.002394 8.24504 9.56977 2.31053 0.005485 0.019438 -0.017466 12.40848 2.36853 2.32386 0.013210 0.002693 -0.006000 8.24307 4.76409 2.31306 -0.001655 -0.000025 -0.038420 6.85677 7.16681 2.31007 -0.007511 0.003588 -0.042441 5.47130 4.76451 2.31073 0.002094 -0.000063 -0.022709 15.16880 7.16467 2.31007 -0.001493 0.001640 -0.023057 9.62827 2.36597 2.31699 0.003285 -0.006961 -0.017827 13.78269 9.56858 2.31929 0.000153 -0.005905 -0.005671 6.85436 2.36718 2.31926 0.000602 0.003955 -0.002256 16.55757 9.56856 2.31840 0.002565 0.004255 -0.011715 5.47696 3.16669 4.58785 0.004452 0.010799 0.031736 4.08239 5.56368 4.55761 -0.002997 0.004863 0.007875 2.70631 3.16357 4.59188 0.017280 0.009220 0.017399 12.39344 5.55898 4.56899 0.021445 0.000265 0.011394 6.85491 0.76345 4.58093 -0.000861 -0.002333 0.008545 11.01389 7.96356 4.57397 -0.000017 0.005807 0.016169 4.08391 0.76055 4.57686 0.012300 0.025921 0.022581 13.78608 7.97042 4.56653 0.003924 0.003753 0.008622 9.63104 5.55795 4.57196 0.018719 0.021914 -0.041270 8.24998 3.15376 4.56652 0.005118 0.010280 -0.039602 6.86479 5.56810 4.55066 0.004319 0.019868 -0.040514 11.02083 3.15483 4.56974 0.027095 -0.015578 -0.013841 8.24043 7.97496 4.56140 0.001843 0.032902 -0.028224 1.31586 0.76578 4.57736 0.005690 0.019205 0.013404 5.46961 7.97687 4.55994 0.006589 0.010475 -0.019074 9.63021 0.76474 4.57892 0.001857 0.002248 0.005813 6.85233 3.95610 6.81548 0.008612 0.018295 0.017745 5.46273 1.54058 6.88324 0.008914 0.030449 -0.000497 4.05887 3.97285 6.87804 0.014136 0.035092 0.035774 8.24585 1.54796 6.88472 -0.002605 0.022076 -0.045134 5.47794 6.39385 6.80631 -0.001987 0.018470 -0.032498 15.16862 8.76511 6.88130 0.001999 0.012946 -0.018294 13.76579 6.37561 6.84325 0.031164 0.004357 0.001454 12.39602 8.76017 6.87897 0.016326 0.015009 -0.000296 2.69587 1.55199 6.88399 0.003314 0.023146 0.009934 12.39202 3.95853 6.88134 0.017984 0.010975 -0.017148 11.01562 1.55480 6.88197 0.004162 0.012220 -0.002374 9.65620 3.95346 6.85545 0.021045 0.029943 -0.093596 9.63068 8.76336 6.87925 0.005289 0.025525 -0.012846 8.27209 6.39481 6.83991 0.000026 0.006182 -0.046699 6.86096 8.76889 6.87818 0.005007 0.017102 -0.028042 11.01501 6.35965 6.88139 0.012749 0.026238 -0.022849 8.12045 3.75742 9.24485 -0.264143 0.262798 -0.313950 8.00437 5.29715 8.99110 -0.613847 -0.597029 -0.106278 5.53842 4.70296 9.41046 0.289893 -0.048959 -0.013543 4.62321 5.94548 9.36233 -0.126998 -0.201067 -0.079323 7.43646 4.46314 9.10405 0.582684 0.038320 -0.058659 4.60498 4.96455 9.31051 -0.368180 0.074859 0.250664 8.79514 3.95736 11.25963 0.089445 0.454780 0.337605 6.59288 5.17735 11.67294 0.031653 0.982514 0.107367 7.40932 4.00073 11.69379 0.044382 -1.441565 0.633627 ----------------------------------------------------------------------------------- total drift: 0.000219 0.000855 0.004337 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8170678988 eV energy without entropy= -454.8176942400 energy(sigma->0) = -454.81727668 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.213 7.203 7.791 3 0.375 0.215 7.202 7.792 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.203 7.792 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.203 7.792 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.203 7.792 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.792 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.366 0.273 7.198 7.836 20 0.366 0.273 7.199 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.198 7.837 23 0.365 0.273 7.198 7.836 24 0.366 0.273 7.196 7.835 25 0.366 0.274 7.198 7.838 26 0.366 0.274 7.199 7.839 27 0.365 0.274 7.199 7.839 28 0.365 0.274 7.198 7.837 29 0.366 0.274 7.198 7.837 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.199 7.837 32 0.366 0.274 7.196 7.835 33 0.367 0.277 7.188 7.832 34 0.366 0.274 7.200 7.839 35 0.366 0.275 7.192 7.832 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.199 7.837 41 0.366 0.274 7.198 7.838 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 0.366 0.273 7.201 7.840 46 0.366 0.274 7.198 7.837 47 0.367 0.275 7.197 7.838 48 0.365 0.273 7.199 7.838 49 0.361 0.229 7.202 7.791 50 0.374 0.212 7.209 7.795 51 0.359 0.212 7.205 7.776 52 0.375 0.213 7.208 7.797 53 0.375 0.218 7.219 7.812 54 0.375 0.215 7.202 7.793 55 0.377 0.216 7.207 7.801 56 0.376 0.216 7.200 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.376 0.216 7.201 7.793 60 0.377 0.217 7.215 7.809 61 0.377 0.218 7.198 7.794 62 0.381 0.221 7.219 7.821 63 0.376 0.216 7.201 7.794 64 0.376 0.217 7.201 7.794 65 1.145 0.621 0.347 2.114 66 1.115 0.595 0.324 2.034 67 1.179 0.670 0.358 2.206 68 1.169 0.622 0.346 2.138 69 0.148 0.638 0.000 0.786 70 0.148 0.638 0.000 0.786 71 0.155 0.623 0.000 0.779 72 0.155 0.624 0.000 0.780 73 0.521 0.696 0.117 1.335 -------------------------------------------------- tot 29.43 21.37 462.36 513.16 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): 5774.284 User time (sec): 4721.705 System time (sec): 1052.579 Elapsed time (sec): 5778.221 Maximum memory used (kb): 206880. Average memory used (kb): N/A Minor page faults: 556635 Major page faults: 8 Voluntary context switches: 3494