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 22:46:20 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 11 2.77 2 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.000- 15 2.77 3 2.77 11 2.77 1 2.77 8 2.77 4 2.77 23 2.80 19 2.81 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 16 2.77 10 2.77 6 2.77 8 2.77 1 2.77 20 2.80 18 2.80 24 2.80 6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.79 24 2.80 7 0.661 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 6 2.77 13 2.78 25 2.79 18 2.80 29 2.80 8 0.162 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.82 9 0.911 0.913 0.001- 13 2.77 12 2.77 11 2.77 6 2.77 4 2.77 10 2.77 28 2.79 30 2.80 32 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 2.78 28 2.79 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 15 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 10 2.77 3 2.77 16 2.78 14 2.78 26 2.79 28 2.79 27 2.80 13 0.662 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.78 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 3 2.78 12 2.78 27 2.79 25 2.80 31 2.81 15 0.411 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 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.78 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 40 2.77 19 2.77 38 2.77 36 2.77 21 2.77 18 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- 41 2.75 36 2.76 25 2.77 17 2.77 44 2.77 20 2.77 29 2.77 19 2.77 24 2.78 5 2.80 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 17 2.77 38 2.77 21 2.77 23 2.77 18 2.77 26 2.77 25 2.78 1 2.80 3 2.80 2 2.81 20 0.995 0.496 0.080- 34 2.75 24 2.76 36 2.77 28 2.77 18 2.77 22 2.77 17 2.77 27 2.77 35 2.78 16 2.79 5 2.80 10 2.80 21 0.495 0.996 0.080- 23 2.77 30 2.77 19 2.77 38 2.77 17 2.77 22 2.77 39 2.77 37 2.77 31 2.77 15 2.80 11 2.80 2 2.81 22 0.246 0.247 0.080- 39 2.76 31 2.76 27 2.76 35 2.76 33 2.76 21 2.77 20 2.77 24 2.77 23 2.78 15 2.80 16 2.81 8 2.82 23 0.245 0.997 0.080- 45 2.74 24 2.77 21 2.77 19 2.77 39 2.77 22 2.78 32 2.78 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.996 0.246 0.080- 44 2.75 20 2.76 23 2.77 46 2.77 35 2.77 22 2.77 18 2.78 32 2.78 29 2.78 8 2.80 6 2.80 5 2.80 25 0.495 0.496 0.079- 43 2.74 41 2.77 29 2.77 18 2.77 31 2.77 42 2.77 27 2.77 19 2.78 26 2.78 7 2.79 14 2.80 3 2.80 26 0.245 0.746 0.079- 43 2.75 45 2.76 47 2.77 32 2.77 27 2.77 19 2.77 28 2.78 23 2.78 25 2.78 3 2.79 4 2.79 12 2.79 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 25 2.77 26 2.77 20 2.77 28 2.78 33 2.79 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.079- 34 2.76 47 2.77 40 2.77 20 2.77 17 2.77 30 2.77 26 2.78 27 2.78 32 2.78 9 2.79 10 2.79 12 2.79 29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 25 2.77 30 2.77 18 2.77 48 2.77 31 2.77 24 2.78 6 2.79 13 2.80 7 2.80 30 0.745 0.996 0.080- 40 2.76 21 2.77 31 2.77 37 2.77 29 2.77 48 2.77 17 2.77 28 2.77 32 2.78 13 2.80 9 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 29 2.77 33 2.77 37 2.77 15 2.80 13 2.80 14 2.81 32 0.995 0.997 0.080- 47 2.74 48 2.77 29 2.77 26 2.77 46 2.77 24 2.78 30 2.78 23 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.329 0.330 0.158- 49 2.72 22 2.76 37 2.77 31 2.77 42 2.77 34 2.77 43 2.77 35 2.77 39 2.78 27 2.79 51 2.81 50 2.82 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 53 2.77 36 2.77 33 2.77 40 2.78 43 2.78 47 2.79 55 2.81 51 2.82 35 0.079 0.329 0.158- 22 2.76 44 2.77 46 2.77 34 2.77 39 2.77 24 2.77 36 2.77 33 2.77 51 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.579 0.157- 41 2.76 18 2.76 20 2.77 17 2.77 44 2.77 38 2.77 34 2.77 35 2.77 55 2.78 40 2.79 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 39 2.77 33 2.77 38 2.77 42 2.77 30 2.77 21 2.77 31 2.77 48 2.78 52 2.80 56 2.80 50 2.81 38 0.578 0.829 0.158- 19 2.77 17 2.77 21 2.77 37 2.77 39 2.77 41 2.77 40 2.77 36 2.77 45 2.77 56 2.81 61 2.81 64 2.81 39 0.328 0.079 0.158- 45 2.75 22 2.76 46 2.77 37 2.77 35 2.77 21 2.77 38 2.77 23 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 37 2.77 48 2.77 28 2.77 47 2.77 38 2.77 34 2.78 55 2.78 36 2.79 54 2.81 56 2.82 41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.77 25 2.77 43 2.77 38 2.77 42 2.77 44 2.78 60 2.78 45 2.80 64 2.82 42 0.580 0.328 0.157- 29 2.75 31 2.76 48 2.76 49 2.77 25 2.77 37 2.77 44 2.77 33 2.77 41 2.77 43 2.79 60 2.79 52 2.82 43 0.329 0.580 0.156- 25 2.74 26 2.75 27 2.75 41 2.77 33 2.77 53 2.78 45 2.78 49 2.78 34 2.78 47 2.78 42 2.79 62 2.80 44 0.830 0.328 0.157- 24 2.75 46 2.75 48 2.76 29 2.76 60 2.77 35 2.77 36 2.77 18 2.77 42 2.77 41 2.78 58 2.81 59 2.82 45 0.327 0.832 0.157- 23 2.74 62 2.75 46 2.75 39 2.75 19 2.76 26 2.76 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.83 46 0.079 0.080 0.158- 44 2.75 45 2.75 47 2.76 39 2.77 35 2.77 24 2.77 48 2.77 32 2.77 23 2.78 63 2.80 57 2.80 59 2.81 47 0.077 0.831 0.157- 53 2.74 32 2.74 48 2.76 46 2.76 28 2.77 26 2.77 40 2.77 45 2.77 43 2.78 34 2.79 54 2.82 63 2.82 48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 32 2.77 40 2.77 30 2.77 29 2.77 46 2.77 37 2.78 52 2.80 54 2.81 59 2.81 49 0.411 0.413 0.234- 33 2.72 42 2.77 66 2.78 43 2.78 52 2.79 50 2.79 53 2.79 51 2.80 60 2.82 62 2.84 50 0.412 0.160 0.237- 61 2.74 56 2.76 57 2.76 52 2.78 49 2.79 39 2.80 37 2.81 51 2.81 33 2.82 51 0.158 0.414 0.237- 58 2.74 55 2.77 57 2.77 35 2.78 49 2.80 50 2.81 53 2.81 33 2.81 34 2.82 52 0.663 0.161 0.237- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.79 60 2.79 48 2.80 37 2.80 42 2.82 53 0.160 0.666 0.234- 68 2.73 47 2.74 54 2.75 63 2.75 34 2.77 43 2.78 49 2.79 55 2.80 62 2.80 51 2.81 54 0.911 0.913 0.237- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.81 40 2.81 47 2.82 55 0.909 0.664 0.236- 64 2.75 56 2.75 51 2.77 54 2.77 40 2.78 58 2.78 36 2.78 53 2.80 34 2.81 56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.76 64 2.76 52 2.77 54 2.77 37 2.80 38 2.81 40 2.82 57 0.162 0.162 0.237- 63 2.75 61 2.76 50 2.76 59 2.77 51 2.77 58 2.78 46 2.80 35 2.81 39 2.81 58 0.912 0.412 0.237- 60 2.73 51 2.74 64 2.77 59 2.77 57 2.78 55 2.78 35 2.80 44 2.81 36 2.81 59 0.912 0.162 0.237- 60 2.75 63 2.76 57 2.77 54 2.77 58 2.77 52 2.77 46 2.81 48 2.81 44 2.82 60 0.666 0.412 0.235- 58 2.73 59 2.75 64 2.77 44 2.77 41 2.78 52 2.79 42 2.79 49 2.82 62 2.82 61 0.412 0.914 0.237- 62 2.72 50 2.74 56 2.76 57 2.76 63 2.77 64 2.78 39 2.80 38 2.81 45 2.83 62 0.413 0.668 0.234- 66 2.39 61 2.72 64 2.74 45 2.75 41 2.76 63 2.76 43 2.80 53 2.80 60 2.82 49 2.84 63 0.161 0.914 0.237- 53 2.75 57 2.75 59 2.76 62 2.76 61 2.77 54 2.78 46 2.80 45 2.82 47 2.82 64 0.662 0.663 0.237- 62 2.74 55 2.75 56 2.76 60 2.77 58 2.77 61 2.78 38 2.81 36 2.81 41 2.82 65 0.541 0.397 0.319- 69 0.98 66 1.56 66 0.448 0.554 0.307- 69 1.02 65 1.56 62 2.39 49 2.78 67 0.254 0.494 0.324- 70 0.99 68 1.55 68 0.107 0.624 0.322- 70 0.98 67 1.55 53 2.73 69 0.444 0.466 0.312- 65 0.98 66 1.02 70 0.155 0.521 0.323- 68 0.98 67 0.99 71 0.590 0.404 0.387- 72 0.328 0.534 0.404- 73 0.464 0.411 0.404- 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) 0.661149440 0.663285120 0.000689870 0.411291740 0.913271560 0.000408900 0.411434840 0.663409280 0.000723080 0.161195120 0.913360410 0.000660200 0.911345910 0.413127830 0.000777940 0.911626540 0.163039120 0.001005680 0.661469270 0.413199200 0.000755000 0.161548150 0.163414600 0.000840780 0.911180340 0.913268510 0.000760950 0.910961250 0.663257880 0.000575260 0.661276770 0.913090070 0.000636090 0.161164710 0.663390260 0.000543790 0.661518260 0.162847000 0.000859590 0.411551140 0.412980660 0.000581690 0.411231550 0.163046900 0.000939140 0.161365310 0.412923830 0.000829150 0.744740100 0.746156240 0.079709350 0.744956160 0.496165450 0.079742000 0.495067630 0.746379560 0.079702790 0.994983780 0.496074140 0.079692820 0.495045350 0.996104350 0.079787000 0.245665860 0.246692170 0.080444780 0.245174950 0.996584160 0.079562290 0.995754990 0.246358380 0.079992810 0.495413330 0.495794740 0.079495260 0.244890690 0.746312660 0.079307100 0.245285640 0.495937520 0.079401660 0.994707470 0.746085340 0.079423950 0.745089330 0.246065410 0.079757700 0.744573710 0.996345130 0.079909350 0.494903400 0.246260450 0.079910000 0.994802680 0.996526110 0.079849680 0.329009560 0.329772520 0.158041330 0.078116470 0.579255020 0.156624260 0.078996060 0.329239740 0.157968450 0.828204380 0.578786780 0.157310710 0.578085010 0.079261900 0.157811950 0.578434570 0.829280900 0.157542060 0.328435920 0.079319600 0.157703480 0.828092940 0.830077860 0.157236290 0.579455390 0.578744350 0.157110310 0.579956340 0.328205500 0.157091770 0.328777840 0.580096900 0.156197450 0.830156550 0.327979660 0.157253390 0.327198070 0.831504900 0.156696500 0.078683740 0.079800160 0.157751170 0.077455720 0.831116530 0.156821900 0.828715710 0.079431720 0.157701350 0.410914920 0.412600230 0.234312240 0.411927620 0.160470270 0.237252690 0.158268060 0.413807970 0.236691590 0.662700970 0.161166530 0.236808650 0.160350850 0.666192510 0.233885710 0.911439440 0.912877870 0.237050590 0.909299170 0.664119780 0.235602130 0.661586470 0.912330040 0.237043520 0.161809000 0.162013370 0.237284720 0.911513920 0.412337440 0.237066950 0.912483810 0.161857140 0.237172100 0.665525070 0.411740500 0.235367850 0.411835700 0.913588600 0.237023670 0.412547510 0.667584780 0.234317570 0.161477790 0.913821420 0.236928560 0.662408140 0.662689730 0.237069160 0.540706420 0.397072390 0.318582810 0.447650020 0.554497170 0.306966620 0.254217350 0.493964950 0.324052910 0.106595190 0.623672250 0.322253750 0.443710930 0.465558600 0.311641090 0.154519820 0.521322360 0.322612690 0.590172040 0.404090720 0.386611770 0.328323950 0.533755030 0.403799100 0.464040300 0.410559700 0.404244960 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) 0.66114944 0.66328512 0.00068987 0.41129174 0.91327156 0.00040890 0.41143484 0.66340928 0.00072308 0.16119512 0.91336041 0.00066020 0.91134591 0.41312783 0.00077794 0.91162654 0.16303912 0.00100568 0.66146927 0.41319920 0.00075500 0.16154815 0.16341460 0.00084078 0.91118034 0.91326851 0.00076095 0.91096125 0.66325788 0.00057526 0.66127677 0.91309007 0.00063609 0.16116471 0.66339026 0.00054379 0.66151826 0.16284700 0.00085959 0.41155114 0.41298066 0.00058169 0.41123155 0.16304690 0.00093914 0.16136531 0.41292383 0.00082915 0.74474010 0.74615624 0.07970935 0.74495616 0.49616545 0.07974200 0.49506763 0.74637956 0.07970279 0.99498378 0.49607414 0.07969282 0.49504535 0.99610435 0.07978700 0.24566586 0.24669217 0.08044478 0.24517495 0.99658416 0.07956229 0.99575499 0.24635838 0.07999281 0.49541333 0.49579474 0.07949526 0.24489069 0.74631266 0.07930710 0.24528564 0.49593752 0.07940166 0.99470747 0.74608534 0.07942395 0.74508933 0.24606541 0.07975770 0.74457371 0.99634513 0.07990935 0.49490340 0.24626045 0.07991000 0.99480268 0.99652611 0.07984968 0.32900956 0.32977252 0.15804133 0.07811647 0.57925502 0.15662426 0.07899606 0.32923974 0.15796845 0.82820438 0.57878678 0.15731071 0.57808501 0.07926190 0.15781195 0.57843457 0.82928090 0.15754206 0.32843592 0.07931960 0.15770348 0.82809294 0.83007786 0.15723629 0.57945539 0.57874435 0.15711031 0.57995634 0.32820550 0.15709177 0.32877784 0.58009690 0.15619745 0.83015655 0.32797966 0.15725339 0.32719807 0.83150490 0.15669650 0.07868374 0.07980016 0.15775117 0.07745572 0.83111653 0.15682190 0.82871571 0.07943172 0.15770135 0.41091492 0.41260023 0.23431224 0.41192762 0.16047027 0.23725269 0.15826806 0.41380797 0.23669159 0.66270097 0.16116653 0.23680865 0.16035085 0.66619251 0.23388571 0.91143944 0.91287787 0.23705059 0.90929917 0.66411978 0.23560213 0.66158647 0.91233004 0.23704352 0.16180900 0.16201337 0.23728472 0.91151392 0.41233744 0.23706695 0.91248381 0.16185714 0.23717210 0.66552507 0.41174050 0.23536785 0.41183570 0.91358860 0.23702367 0.41254751 0.66758478 0.23431757 0.16147779 0.91382142 0.23692856 0.66240814 0.66268973 0.23706916 0.54070642 0.39707239 0.31858281 0.44765002 0.55449717 0.30696662 0.25421735 0.49396495 0.32405291 0.10659519 0.62367225 0.32225375 0.44371093 0.46555860 0.31164109 0.15451982 0.52132236 0.32261269 0.59017204 0.40409072 0.38661177 0.32832395 0.53375503 0.40379910 0.46404030 0.41055970 0.40424496 position of ions in cartesian coordinates (Angst): 11.00698474 6.36855633 0.02004239 9.62262476 8.76881027 0.01187953 8.23911240 6.36974846 0.02100722 6.85032127 8.76966337 0.01918040 12.39415352 3.96666196 0.02260103 11.01091073 1.56542607 0.02921743 9.62419202 3.96734723 0.02193457 2.69694863 1.56903126 0.02442669 15.16482241 8.76878099 0.02210743 13.77647211 6.36829478 0.01671269 12.39317753 8.76706769 0.01847995 5.46428724 6.36956583 0.01579841 8.23692042 1.56358142 0.02497316 6.85216342 3.96524891 0.01689950 5.46312501 1.56550077 0.02728428 4.07806329 3.96470325 0.02408881 12.39313782 7.16424642 2.31574883 11.00972197 4.76395071 2.31669739 9.62628226 7.16639063 2.31555825 13.78124683 4.76307399 2.31526860 11.01037198 9.56413233 2.31800475 4.09119820 2.36862389 2.33711485 8.24274383 9.56873925 2.31147638 12.40551048 2.36541899 2.32398403 8.24101074 4.76039132 2.30952900 6.85222487 7.16574829 2.30406250 5.46866173 4.76176223 2.30680970 15.16410785 7.16356567 2.30745727 9.62478150 2.36260603 2.31715352 13.77820252 9.56644419 2.32155931 6.85207649 2.36447871 2.32157820 16.55346916 9.56818188 2.31982576 5.47577313 3.16632291 4.59148175 4.07714032 5.56173825 4.55031244 2.70094520 3.16120740 4.58936441 12.39069376 5.55724243 4.57025547 6.84855461 0.76103603 4.58481770 11.01012251 7.96237088 4.57697675 4.08104015 0.76159004 4.58166639 13.78247762 7.97002292 4.56809339 9.63260355 5.55683504 4.56443337 8.24930810 3.15127711 4.56389474 6.86086460 5.56982159 4.53791258 11.02200069 3.14910870 4.56859019 8.23701737 7.98372470 4.55241119 1.31472685 0.76620415 4.58305190 5.46599619 7.97999575 4.55605436 9.62821332 0.76266656 4.58160451 6.84300082 3.96159619 6.80733560 5.45655885 1.54076116 6.89276277 4.04862558 3.97319235 6.87646146 8.24071740 1.54744633 6.87986233 5.47079818 6.39647174 6.79494388 15.16552953 8.76503024 6.88689128 13.76282269 6.37657035 6.84481002 12.39239796 8.75977023 6.88668587 2.69207300 1.55557730 6.89369332 12.39163474 3.95907301 6.88736657 11.01386295 1.55407725 6.89042143 9.66107204 3.95334146 6.83800362 9.63041309 8.77185434 6.88610918 8.27459513 6.40983967 6.80749045 6.85601079 8.77408977 6.88334601 11.01763930 6.36283967 6.88743078 8.19590831 3.81250507 9.25559888 8.03687768 5.32402485 8.91812055 5.55675185 4.74282253 9.41451847 4.63910569 5.98821191 9.36224854 7.50017892 4.47007792 9.05392517 4.60306980 5.00549570 9.37267661 8.78323441 3.87989182 11.23200421 6.59893856 5.12486843 11.73133760 7.42068498 3.94200397 11.74429090 -------------------------------------------------------------------------------------------------------- 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 4642 (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) : 0.4223828E+04 (-0.2538481E+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] -14395.599805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005148 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741912 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -403293.10243403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65773038 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00219154 eigenvalues EBANDS = 2467.59119160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.82814380 eV energy without entropy = 4223.83033534 energy(sigma->0) = 4223.82887432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4328260E+04 (-0.3924784E+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] -14395.599805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005148 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741912 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -403293.10243403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65773038 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00316411 eigenvalues EBANDS = -1860.67447014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.43216229 eV energy without entropy = -104.43532640 energy(sigma->0) = -104.43321699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3224795E+03 (-0.3011590E+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] -14395.599805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005148 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741912 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -403293.10243403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65773038 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01129599 eigenvalues EBANDS = -2183.16209313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.91165341 eV energy without entropy = -426.92294939 energy(sigma->0) = -426.91541874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.8509335E+01 (-0.8410390E+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] -14395.599805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005148 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741912 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -403293.10243403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65773038 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01353527 eigenvalues EBANDS = -2191.67366778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.42098877 eV energy without entropy = -435.43452405 energy(sigma->0) = -435.42550053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.2898133E+00 (-0.2891001E+00) number of electron 674.0000009 magnetization 69.8765950 augmentation part 188.3411055 magnetization 53.5898796 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14395.599805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99784E+01 rms(broyden)= 0.99780E+01 rms(prec ) = 0.10053E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741912 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -403293.10243403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65773038 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01362242 eigenvalues EBANDS = -2191.96356822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.71080206 eV energy without entropy = -435.72442448 energy(sigma->0) = -435.71534287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9700 total energy-change (2. order) : 0.4672483E+02 (-0.1108887E+02) number of electron 674.0000010 magnetization 67.1475615 augmentation part 199.3452037 magnetization 50.4130122 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.811302 electrons x Angstroem Tr[quadrupol] -14382.022202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019256 eV added-field ion interaction 6.799758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72838E+01 rms(broyden)= 0.72832E+01 rms(prec ) = 0.78046E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9055 0.9055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.43277340 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402450.74368941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92311551 PAW double counting = 52095.47649760 -50387.43289903 entropy T*S EENTRO = 0.01415601 eigenvalues EBANDS = -2908.83042947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.98597082 eV energy without entropy = -389.00012683 energy(sigma->0) = -388.99068949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11310 total energy-change (2. order) :-0.4092351E+03 (-0.4326770E+02) number of electron 674.0000008 magnetization 65.6349399 augmentation part 181.7985620 magnetization 45.8262228 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.420211 electrons x Angstroem Tr[quadrupol] -14389.998076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.205859 eV added-field ion interaction -321.985472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14801E+02 rms(broyden)= 0.14801E+02 rms(prec ) = 0.19911E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6066 1.0633 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1030.46094043 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -403268.46967325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.15112278 PAW double counting = 56029.34608168 -54354.27317282 entropy T*S EENTRO = -0.01507923 eigenvalues EBANDS = -2129.59578726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -798.22106311 eV energy without entropy = -798.20598388 energy(sigma->0) = -798.21603670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10022 total energy-change (2. order) : 0.2991911E+03 (-0.1148604E+02) number of electron 674.0000009 magnetization 62.8218900 augmentation part 195.8154993 magnetization 50.6137529 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.345553 electrons x Angstroem Tr[quadrupol] -14398.251248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.160949 eV added-field ion interaction 103.637394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91534E+01 rms(broyden)= 0.91531E+01 rms(prec ) = 0.10312E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6276 1.3979 0.3228 0.1620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1457.12871628 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -403013.60162591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.64343467 PAW double counting = 57981.95793744 -56331.36081787 entropy T*S EENTRO = -0.01318532 eigenvalues EBANDS = -2486.95888924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.02992541 eV energy without entropy = -499.01674008 energy(sigma->0) = -499.02553030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) : 0.8009595E+02 (-0.6649211E+01) number of electron 674.0000009 magnetization 60.1720578 augmentation part 200.1683212 magnetization 49.8346115 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.356962 electrons x Angstroem Tr[quadrupol] -14375.453614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003728 eV added-field ion interaction -12.577137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57682E+01 rms(broyden)= 0.57679E+01 rms(prec ) = 0.77204E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7127 1.7029 0.6457 0.3804 0.1217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.07140641 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402387.75521608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.55478704 PAW double counting = 60752.96254682 -59132.22334507 entropy T*S EENTRO = -0.02617059 eigenvalues EBANDS = -2891.69248972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.93397663 eV energy without entropy = -418.90780605 energy(sigma->0) = -418.92525310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10287 total energy-change (2. order) : 0.3308896E+02 (-0.4078387E+01) number of electron 674.0000009 magnetization 58.4254060 augmentation part 200.1400132 magnetization 43.5079707 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.172572 electrons x Angstroem Tr[quadrupol] -14402.485054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.138085 eV added-field ion interaction -57.101626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40493E+01 rms(broyden)= 0.40490E+01 rms(prec ) = 0.57709E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6958 1.8370 0.5775 0.5775 0.3621 0.1250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.41255955 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -403001.47476086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.79430332 PAW double counting = 61252.38910885 -59624.85284330 entropy T*S EENTRO = 0.00361421 eigenvalues EBANDS = -2211.29149916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.84501284 eV energy without entropy = -385.84862705 energy(sigma->0) = -385.84621758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10319 total energy-change (2. order) : 0.8792332E+00 (-0.2292224E+01) number of electron 674.0000010 magnetization 56.7506674 augmentation part 199.5762828 magnetization 40.7360801 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.561872 electrons x Angstroem Tr[quadrupol] -14413.071211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009236 eV added-field ion interaction -23.149691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44875E+01 rms(broyden)= 0.44873E+01 rms(prec ) = 0.56859E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6739 2.1145 0.7053 0.4355 0.4355 0.1263 0.2261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.49334373 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -403210.00785441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.63254075 PAW double counting = 61735.67591697 -60109.78152412 entropy T*S EENTRO = -0.00606505 eigenvalues EBANDS = -2035.14664208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.96577965 eV energy without entropy = -384.95971460 energy(sigma->0) = -384.96375796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10006 total energy-change (2. order) : 0.9308470E+01 (-0.7477760E+00) number of electron 674.0000010 magnetization 55.7571126 augmentation part 200.5755094 magnetization 39.5020431 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.179406 electrons x Angstroem Tr[quadrupol] -14405.619189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000942 eV added-field ion interaction 7.926991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29808E+01 rms(broyden)= 0.29801E+01 rms(prec ) = 0.38109E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6389 2.0731 0.5694 0.5694 0.4374 0.4374 0.1257 0.2601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.57831994 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -403025.76510363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03696366 PAW double counting = 62437.62206510 -60820.36940539 entropy T*S EENTRO = 0.00387113 eigenvalues EBANDS = -2230.93852549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.65731013 eV energy without entropy = -375.66118126 energy(sigma->0) = -375.65860051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10169 total energy-change (2. order) : 0.9688212E+00 (-0.3307464E+00) number of electron 674.0000010 magnetization 55.0895068 augmentation part 200.9426165 magnetization 39.3502455 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.379135 electrons x Angstroem Tr[quadrupol] -14400.471340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004205 eV added-field ion interaction 14.489568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23703E+01 rms(broyden)= 0.23703E+01 rms(prec ) = 0.30349E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6073 2.0797 0.5332 0.5332 0.5874 0.1259 0.3799 0.3799 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.13763410 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402911.27515137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.35125953 PAW double counting = 62318.37883730 -60700.57140026 entropy T*S EENTRO = -0.00131492 eigenvalues EBANDS = -2349.88285791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.68848896 eV energy without entropy = -374.68717405 energy(sigma->0) = -374.68805066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10133 total energy-change (2. order) : 0.1417173E+01 (-0.1366443E+00) number of electron 674.0000010 magnetization 53.6204053 augmentation part 201.0202354 magnetization 37.9380127 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.417898 electrons x Angstroem Tr[quadrupol] -14397.478791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005109 eV added-field ion interaction 18.464670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15619E+01 rms(broyden)= 0.15618E+01 rms(prec ) = 0.18679E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6264 2.1148 0.7484 0.7484 0.5873 0.4312 0.4312 0.1258 0.2583 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.11183180 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402849.68968560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.85720768 PAW double counting = 62311.71973163 -60693.86448351 entropy T*S EENTRO = -0.01135600 eigenvalues EBANDS = -2412.56906691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.27131636 eV energy without entropy = -373.25996036 energy(sigma->0) = -373.26753102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10446 total energy-change (2. order) :-0.3537295E+01 (-0.1343144E+00) number of electron 674.0000010 magnetization 51.6346768 augmentation part 201.1351363 magnetization 36.0788420 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.510794 electrons x Angstroem Tr[quadrupol] -14391.720839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007633 eV added-field ion interaction 16.473209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12566E+01 rms(broyden)= 0.12565E+01 rms(prec ) = 0.13617E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6317 2.0937 0.9228 0.9228 0.5277 0.5277 0.3774 0.3774 0.1258 0.2149 0.2268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.11784746 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402748.10742360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.36235771 PAW double counting = 62393.10224905 -60775.97862168 entropy T*S EENTRO = -0.00634386 eigenvalues EBANDS = -2511.47318083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.80861119 eV energy without entropy = -376.80226733 energy(sigma->0) = -376.80649657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10455 total energy-change (2. order) :-0.5505587E+01 (-0.1184855E+00) number of electron 674.0000010 magnetization 48.7653606 augmentation part 201.0419830 magnetization 33.4921330 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.600184 electrons x Angstroem Tr[quadrupol] -14389.640479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010538 eV added-field ion interaction 17.565342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13764E+01 rms(broyden)= 0.13764E+01 rms(prec ) = 0.16622E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6568 1.9400 1.1510 1.1510 0.6471 0.6471 0.3898 0.3898 0.1258 0.3273 0.2677 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.20707449 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402719.21368104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.08571807 PAW double counting = 62390.88999278 -60772.53609187 entropy T*S EENTRO = -0.01018760 eigenvalues EBANDS = -2544.91152747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.31419809 eV energy without entropy = -382.30401049 energy(sigma->0) = -382.31080222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11287 total energy-change (2. order) :-0.5378871E+01 (-0.2139213E+00) number of electron 674.0000010 magnetization 46.4663410 augmentation part 200.5626749 magnetization 31.7446963 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.630714 electrons x Angstroem Tr[quadrupol] -14391.052358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011638 eV added-field ion interaction 33.513290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10355E+01 rms(broyden)= 0.10355E+01 rms(prec ) = 0.11743E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6730 1.8176 1.8176 0.9555 0.6797 0.6797 0.5723 0.3740 0.3740 0.1258 0.2662 0.2281 0.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.15392289 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402762.73404318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.64139372 PAW double counting = 62303.09345050 -60681.62618966 entropy T*S EENTRO = -0.00322954 eigenvalues EBANDS = -2522.39287808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.69306879 eV energy without entropy = -387.68983925 energy(sigma->0) = -387.69199227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10601 total energy-change (2. order) :-0.3328269E+01 (-0.9670786E-01) number of electron 674.0000010 magnetization 44.5042301 augmentation part 200.3907777 magnetization 30.1545817 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.671326 electrons x Angstroem Tr[quadrupol] -14391.770933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013185 eV added-field ion interaction 43.683141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66920E+00 rms(broyden)= 0.66918E+00 rms(prec ) = 0.71073E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6759 1.9514 1.9514 0.9377 0.6649 0.6649 0.6700 0.3967 0.3967 0.3527 0.1258 0.2448 0.2448 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.32222767 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402780.10826786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14546311 PAW double counting = 62269.13278339 -60646.59270423 entropy T*S EENTRO = -0.01150014 eigenvalues EBANDS = -2517.08384439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.02133788 eV energy without entropy = -391.00983775 energy(sigma->0) = -391.01750450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10326 total energy-change (2. order) :-0.2982274E+01 (-0.4423147E-01) number of electron 674.0000010 magnetization 41.7892481 augmentation part 200.4196609 magnetization 28.0604922 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.704468 electrons x Angstroem Tr[quadrupol] -14391.268011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014518 eV added-field ion interaction 47.941545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64189E+00 rms(broyden)= 0.64188E+00 rms(prec ) = 0.71051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6984 2.1110 2.1110 0.6980 0.6980 0.7726 0.7726 0.6927 0.4074 0.4074 0.1258 0.3118 0.2563 0.2275 0.1853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.57929750 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402766.42377612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.78867024 PAW double counting = 62270.20708368 -60648.01651641 entropy T*S EENTRO = -0.01485230 eigenvalues EBANDS = -2535.29802302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.00361188 eV energy without entropy = -393.98875958 energy(sigma->0) = -393.99866111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11406 total energy-change (2. order) :-0.3129710E+01 (-0.8664627E-01) number of electron 674.0000010 magnetization 38.2284608 augmentation part 200.4511739 magnetization 25.5217776 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.705416 electrons x Angstroem Tr[quadrupol] -14390.869884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014558 eV added-field ion interaction 48.006029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69610E+00 rms(broyden)= 0.69610E+00 rms(prec ) = 0.79440E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7228 2.2933 2.2933 1.0115 1.0115 0.6941 0.6941 0.6257 0.3971 0.3971 0.3617 0.1258 0.2779 0.2505 0.2231 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.64374244 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402757.91507494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.61837703 PAW double counting = 62237.47795358 -60615.49281699 entropy T*S EENTRO = -0.01646944 eigenvalues EBANDS = -2544.62353822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.13332198 eV energy without entropy = -397.11685254 energy(sigma->0) = -397.12783217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12019 total energy-change (2. order) :-0.3012719E+01 (-0.1218529E+00) number of electron 674.0000010 magnetization 34.8670162 augmentation part 200.4354871 magnetization 23.4881371 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.682022 electrons x Angstroem Tr[quadrupol] -14391.008216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013608 eV added-field ion interaction 42.344254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65684E+00 rms(broyden)= 0.65683E+00 rms(prec ) = 0.74002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7482 2.4862 2.4862 1.2012 1.2012 0.6734 0.6734 0.5709 0.5709 0.3885 0.3885 0.1258 0.3294 0.2520 0.2324 0.1852 0.2060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.98291708 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402766.08542531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.56282270 PAW double counting = 62169.04743387 -60546.93287698 entropy T*S EENTRO = -0.01854144 eigenvalues EBANDS = -2531.87687538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.14604090 eV energy without entropy = -400.12749947 energy(sigma->0) = -400.13986043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11815 total energy-change (2. order) :-0.2832802E+01 (-0.9752584E-01) number of electron 674.0000010 magnetization 29.4284264 augmentation part 200.3256255 magnetization 19.1972846 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.592303 electrons x Angstroem Tr[quadrupol] -14391.487695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010263 eV added-field ion interaction 26.170673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55983E+00 rms(broyden)= 0.55982E+00 rms(prec ) = 0.62766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8450 4.0328 2.3212 1.4033 1.4033 0.6764 0.6764 0.6715 0.6715 0.3948 0.3948 0.4291 0.1258 0.2953 0.2558 0.2303 0.1854 0.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.81268039 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402790.66432786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.46961879 PAW double counting = 62091.25367375 -60468.72340559 entropy T*S EENTRO = -0.01382248 eigenvalues EBANDS = -2492.28776428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.97884272 eV energy without entropy = -402.96502024 energy(sigma->0) = -402.97423523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12851 total energy-change (2. order) :-0.4165882E+01 (-0.1979026E+00) number of electron 674.0000010 magnetization 26.1138831 augmentation part 200.0951542 magnetization 18.1732671 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.324455 electrons x Angstroem Tr[quadrupol] -14393.691374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003080 eV added-field ion interaction 14.335919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69527E+00 rms(broyden)= 0.69526E+00 rms(prec ) = 0.82141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8678 4.7463 2.4381 1.4595 1.4595 0.6829 0.6829 0.6672 0.6672 0.5093 0.3933 0.3933 0.1258 0.2983 0.2612 0.2325 0.2218 0.1852 0.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.98511059 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402840.95096878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.44996638 PAW double counting = 61968.87349330 -60345.79356782 entropy T*S EENTRO = -0.02537128 eigenvalues EBANDS = -2431.85789148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.14472454 eV energy without entropy = -407.11935326 energy(sigma->0) = -407.13626744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11804 total energy-change (2. order) :-0.1604921E+01 (-0.6650391E-01) number of electron 674.0000010 magnetization 25.5239696 augmentation part 199.9761939 magnetization 19.1751257 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.110298 electrons x Angstroem Tr[quadrupol] -14395.595834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000356 eV added-field ion interaction 4.215316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70552E+00 rms(broyden)= 0.70551E+00 rms(prec ) = 0.84528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8230 4.7073 2.4059 1.4498 1.4498 0.6819 0.6819 0.6716 0.6716 0.5070 0.3935 0.3935 0.1258 0.3007 0.2611 0.2364 0.2269 0.1853 0.1968 0.0904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.86723067 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402878.85233321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.28728446 PAW double counting = 61879.95687186 -60256.48786479 entropy T*S EENTRO = -0.02281522 eigenvalues EBANDS = -2384.67252424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.74964592 eV energy without entropy = -408.72683069 energy(sigma->0) = -408.74204084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10575 total energy-change (2. order) :-0.3991678E-01 (-0.4533704E-02) number of electron 674.0000010 magnetization 25.5882800 augmentation part 199.9600778 magnetization 19.5031675 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.065531 electrons x Angstroem Tr[quadrupol] -14396.075401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000126 eV added-field ion interaction 2.308912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68345E+00 rms(broyden)= 0.68345E+00 rms(prec ) = 0.81777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8022 4.6924 2.3918 1.4430 1.4430 0.6823 0.6823 0.6753 0.6753 0.3767 0.5196 0.3934 0.3934 0.3016 0.1258 0.2647 0.2406 0.2284 0.1853 0.1975 0.1322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.96105771 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402886.91049366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.29480818 PAW double counting = 61862.50179395 -60238.96037092 entropy T*S EENTRO = -0.02214374 eigenvalues EBANDS = -2374.82871877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.78956270 eV energy without entropy = -408.76741896 energy(sigma->0) = -408.78218145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11287 total energy-change (2. order) : 0.6545754E-01 (-0.1074208E-02) number of electron 674.0000010 magnetization 25.5625553 augmentation part 199.9589131 magnetization 19.4510417 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.069570 electrons x Angstroem Tr[quadrupol] -14396.019392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction 2.451229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68436E+00 rms(broyden)= 0.68436E+00 rms(prec ) = 0.82004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7848 4.7092 2.4005 1.4364 1.4364 0.6053 0.6825 0.6825 0.6798 0.6798 0.5248 0.3934 0.3934 0.1258 0.3015 0.2646 0.2386 0.2284 0.1853 0.1973 0.1573 0.1573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.10335808 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402886.03975793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.35845361 PAW double counting = 61864.05590285 -60240.51937840 entropy T*S EENTRO = -0.02221731 eigenvalues EBANDS = -2375.83497062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.72410516 eV energy without entropy = -408.70188785 energy(sigma->0) = -408.71669939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11784 total energy-change (2. order) :-0.6760811E-03 (-0.1663518E-03) number of electron 674.0000010 magnetization 26.1427147 augmentation part 199.9572275 magnetization 20.0439470 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.067753 electrons x Angstroem Tr[quadrupol] -14396.042674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction 2.387208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68389E+00 rms(broyden)= 0.68389E+00 rms(prec ) = 0.81939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8088 4.8270 2.3739 1.2741 1.4405 1.4405 0.6856 0.6856 0.6682 0.6682 0.5488 0.3937 0.3937 0.3419 0.3419 0.1258 0.3027 0.2610 0.2419 0.2282 0.1853 0.1968 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.03934441 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402886.52264490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.36083343 PAW double counting = 61864.05263372 -60240.51745320 entropy T*S EENTRO = -0.02217356 eigenvalues EBANDS = -2375.28982569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.72478124 eV energy without entropy = -408.70260769 energy(sigma->0) = -408.71739006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11161 total energy-change (2. order) : 0.1527990E+00 (-0.5895770E-03) number of electron 674.0000010 magnetization 28.6567751 augmentation part 199.9759977 magnetization 22.2484565 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.103037 electrons x Angstroem Tr[quadrupol] -14395.596448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000311 eV added-field ion interaction 3.630402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68670E+00 rms(broyden)= 0.68670E+00 rms(prec ) = 0.81904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8828 4.8045 3.1777 2.3532 1.4308 1.4308 0.6966 0.6966 0.6420 0.6420 0.6089 0.5202 0.5202 0.3932 0.3932 0.1258 0.3035 0.2922 0.2503 0.2310 0.1853 0.2046 0.2004 0.2004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.28236248 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402877.67599648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.49674381 PAW double counting = 61877.07510562 -60253.56975547 entropy T*S EENTRO = -0.02359688 eigenvalues EBANDS = -2385.33134984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.57198222 eV energy without entropy = -408.54838533 energy(sigma->0) = -408.56411659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15400 total energy-change (2. order) : 0.7077520E+00 (-0.7697615E-02) number of electron 674.0000010 magnetization 30.1848142 augmentation part 200.0247577 magnetization 22.4457522 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.239662 electrons x Angstroem Tr[quadrupol] -14393.938649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001680 eV added-field ion interaction 9.874331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67787E+00 rms(broyden)= 0.67786E+00 rms(prec ) = 0.80321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9224 4.8734 4.3584 2.3838 1.4297 1.4297 0.7031 0.7031 0.6550 0.6550 0.5348 0.5348 0.6040 0.3912 0.3912 0.3913 0.3913 0.1258 0.2982 0.2551 0.2355 0.2255 0.1850 0.1934 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.52492147 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402846.26508514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.18559245 PAW double counting = 61916.96734014 -60293.41913900 entropy T*S EENTRO = -0.02244609 eigenvalues EBANDS = -2423.00991862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.86423022 eV energy without entropy = -407.84178414 energy(sigma->0) = -407.85674820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14329 total energy-change (2. order) : 0.8901202E-01 (-0.2614431E-02) number of electron 674.0000010 magnetization 32.9689412 augmentation part 200.0414617 magnetization 24.4649898 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.299750 electrons x Angstroem Tr[quadrupol] -14393.100801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002629 eV added-field ion interaction 11.455649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67565E+00 rms(broyden)= 0.67564E+00 rms(prec ) = 0.79186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9788 6.0031 4.8937 2.4317 1.4323 1.4323 0.7357 0.7357 0.6696 0.6696 0.6785 0.6785 0.5060 0.5060 0.3925 0.3925 0.4102 0.1258 0.2975 0.2551 0.2360 0.2250 0.2000 0.1851 0.1889 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.10529164 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402830.67755436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.33802482 PAW double counting = 61925.83462813 -60302.16537393 entropy T*S EENTRO = -0.01815127 eigenvalues EBANDS = -2440.36658778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.77521820 eV energy without entropy = -407.75706693 energy(sigma->0) = -407.76916778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15351 total energy-change (2. order) : 0.2851166E+00 (-0.5360013E-02) number of electron 674.0000010 magnetization 30.1525375 augmentation part 200.0637770 magnetization 20.6152406 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.389561 electrons x Angstroem Tr[quadrupol] -14391.763675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004440 eV added-field ion interaction 13.725706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69772E+00 rms(broyden)= 0.69772E+00 rms(prec ) = 0.80215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8898 5.2622 3.6081 2.3723 1.4286 1.4286 0.8138 0.7146 0.7146 0.6246 0.6246 0.6693 0.6693 0.6455 0.4948 0.3924 0.3924 0.3736 0.1258 0.2977 0.2545 0.2359 0.2249 0.2009 0.1850 0.1903 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.37353709 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402805.75361425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.80790511 PAW double counting = 61937.27389732 -60313.44019549 entropy T*S EENTRO = -0.00771487 eigenvalues EBANDS = -2467.91842112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.49010165 eV energy without entropy = -407.48238678 energy(sigma->0) = -407.48753003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14454 total energy-change (2. order) :-0.6989666E+00 (-0.4107413E-02) number of electron 674.0000010 magnetization 15.1950420 augmentation part 200.0373085 magnetization 6.6786812 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.277840 electrons x Angstroem Tr[quadrupol] -14393.331373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002258 eV added-field ion interaction 9.789350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66562E+00 rms(broyden)= 0.66561E+00 rms(prec ) = 0.76812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0354 8.4722 2.6766 2.6766 2.2635 1.5052 1.5052 0.7973 0.7973 0.6829 0.6829 0.7228 0.6440 0.6440 0.5262 0.3928 0.3928 0.3649 0.1258 0.3156 0.2992 0.2542 0.2336 0.2232 0.1928 0.1928 0.1858 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.43936234 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402833.67671192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.00084256 PAW double counting = 61912.65867282 -60288.87936546 entropy T*S EENTRO = -0.01474002 eigenvalues EBANDS = -2435.89163311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.18906823 eV energy without entropy = -408.17432821 energy(sigma->0) = -408.18415489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17895 total energy-change (2. order) :-0.3973835E+01 (-0.1741107E+00) number of electron 674.0000010 magnetization 14.5580036 augmentation part 199.0957281 magnetization 12.3407089 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.407510 electrons x Angstroem Tr[quadrupol] -14402.861968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004858 eV added-field ion interaction -11.926425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10224E+01 rms(broyden)= 0.10205E+01 rms(prec ) = 0.11831E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0026 8.4934 2.7057 2.7057 2.2779 1.5029 1.5029 0.7998 0.7998 0.6828 0.6828 0.7244 0.6425 0.6425 0.5243 0.3928 0.3928 0.3667 0.1258 0.3143 0.3003 0.2541 0.2335 0.2232 0.1929 0.1929 0.1858 0.1844 0.0254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.72098722 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402997.46262315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.01376049 PAW double counting = 61759.67312670 -60136.15950190 entropy T*S EENTRO = -0.00047361 eigenvalues EBANDS = -2251.12268387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.16290357 eV energy without entropy = -412.16242995 energy(sigma->0) = -412.16274570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14726 total energy-change (2. order) : 0.4284990E+00 (-0.5263219E-02) number of electron 674.0000010 magnetization 14.5267276 augmentation part 199.1362595 magnetization 12.5153524 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.341241 electrons x Angstroem Tr[quadrupol] -14401.887124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003407 eV added-field ion interaction -23.222662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97528E+00 rms(broyden)= 0.97520E+00 rms(prec ) = 0.11226E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9945 8.6111 2.8062 2.8062 2.2539 1.5164 1.5164 0.6828 0.6828 0.7657 0.7657 0.6734 0.6734 0.6914 0.5490 0.3927 0.3927 0.2479 0.2479 0.3577 0.1258 0.3212 0.2955 0.2544 0.2335 0.2233 0.1926 0.1926 0.1856 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.42620240 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402983.32122061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.99648371 PAW double counting = 61727.14913037 -60103.55177213 entropy T*S EENTRO = 0.00140020 eigenvalues EBANDS = -2253.60913302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.73440452 eV energy without entropy = -411.73580472 energy(sigma->0) = -411.73487126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12390 total energy-change (2. order) : 0.2588699E+00 (-0.1357744E-02) number of electron 674.0000010 magnetization 5.4119212 augmentation part 199.9439679 magnetization 3.3013955 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.253674 electrons x Angstroem Tr[quadrupol] -14401.093351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001883 eV added-field ion interaction -22.561467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54793E+00 rms(broyden)= 0.54471E+00 rms(prec ) = 0.55700E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0668 11.1552 2.9329 2.9329 2.1859 1.5706 1.5706 0.8666 0.8666 0.6845 0.6845 0.6685 0.6685 0.5437 0.5437 0.3930 0.3930 0.3996 0.2395 0.2395 0.1258 0.3338 0.2946 0.2562 0.2388 0.2388 0.2261 0.1934 0.1907 0.1854 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.08892154 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402964.48259578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.98917825 PAW double counting = 61729.29540706 -60105.78542141 entropy T*S EENTRO = 0.00826999 eigenvalues EBANDS = -2272.76379881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.47553460 eV energy without entropy = -411.48380459 energy(sigma->0) = -411.47829126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17521 total energy-change (2. order) :-0.3647636E+01 (-0.4507986E-01) number of electron 674.0000010 magnetization 5.4767803 augmentation part 199.1043241 magnetization 4.8884967 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.700163 electrons x Angstroem Tr[quadrupol] -14406.114312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014342 eV added-field ion interaction -39.292509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87719E+00 rms(broyden)= 0.87577E+00 rms(prec ) = 0.10480E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0518 11.5148 2.8571 2.8571 2.1603 1.5735 1.5735 0.8507 0.8507 0.6834 0.6834 0.6546 0.6546 0.6685 0.3393 0.3393 0.3960 0.3960 0.3990 0.3990 0.1258 0.2783 0.2783 0.3038 0.3038 0.2530 0.2341 0.2231 0.1923 0.1923 0.1855 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.34542047 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -403048.05713129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54854605 PAW double counting = 61699.16018574 -60076.04839733 entropy T*S EENTRO = 0.03268274 eigenvalues EBANDS = -2173.27898165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12317072 eV energy without entropy = -415.15585347 energy(sigma->0) = -415.13406497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14938 total energy-change (2. order) : 0.3558306E+00 (-0.4500074E-02) number of electron 674.0000010 magnetization 6.7676961 augmentation part 199.0664952 magnetization 6.2618798 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.717186 electrons x Angstroem Tr[quadrupol] -14405.897776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015047 eV added-field ion interaction -57.366248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84621E+00 rms(broyden)= 0.84615E+00 rms(prec ) = 0.10067E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0880 12.1385 2.9535 2.9535 2.0451 1.6685 1.6685 1.0591 1.0591 0.6881 0.6881 0.7367 0.7367 0.6985 0.5417 0.5417 0.5540 0.3925 0.3925 0.3484 0.3484 0.1258 0.2314 0.2314 0.2832 0.2694 0.2478 0.2361 0.2242 0.1922 0.1922 0.1854 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.27097501 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -403060.07303951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08874777 PAW double counting = 61724.87603224 -60101.90920277 entropy T*S EENTRO = 0.03336028 eigenvalues EBANDS = -2143.22871766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76734009 eV energy without entropy = -414.80070037 energy(sigma->0) = -414.77846018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15516 total energy-change (2. order) :-0.1002247E+00 (-0.6004089E-02) number of electron 674.0000010 magnetization 4.0814074 augmentation part 199.1192395 magnetization 3.5942762 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.677209 electrons x Angstroem Tr[quadrupol] -14405.255049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013417 eV added-field ion interaction -60.230145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85059E+00 rms(broyden)= 0.85059E+00 rms(prec ) = 0.10065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1640 14.6975 3.0748 3.0748 1.8488 1.8488 1.7956 1.1473 1.1473 0.8972 0.8972 0.6863 0.6863 0.5956 0.5956 0.5360 0.5360 0.3925 0.3925 0.3596 0.3596 0.2316 0.2316 0.1258 0.2912 0.2845 0.2541 0.2338 0.2240 0.2121 0.1921 0.1921 0.1854 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.40870940 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -403038.88740527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63103099 PAW double counting = 61764.31177106 -60141.75887834 entropy T*S EENTRO = 0.03020294 eigenvalues EBANDS = -2160.77750014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86756481 eV energy without entropy = -414.89776775 energy(sigma->0) = -414.87763246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16372 total energy-change (2. order) :-0.6831012E+00 (-0.1242992E-01) number of electron 674.0000010 magnetization 1.4230425 augmentation part 199.2100676 magnetization 1.2562645 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.786221 electrons x Angstroem Tr[quadrupol] -14406.146098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018084 eV added-field ion interaction -72.271310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80582E+00 rms(broyden)= 0.80582E+00 rms(prec ) = 0.95695E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2433 17.8368 2.9298 2.9298 2.0858 2.0858 1.6003 1.1181 1.1181 1.0631 1.0631 0.6855 0.6855 0.5701 0.5701 0.5489 0.5489 0.5522 0.3921 0.3921 0.3447 0.3447 0.2346 0.2346 0.1258 0.2796 0.2796 0.2515 0.2346 0.2237 0.1928 0.1928 0.1830 0.1853 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1281.36287753 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -403037.76345068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.84971910 PAW double counting = 61781.18738554 -60159.27253802 entropy T*S EENTRO = 0.03679965 eigenvalues EBANDS = -2149.12596366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55066598 eV energy without entropy = -415.58746563 energy(sigma->0) = -415.56293253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15559 total energy-change (2. order) :-0.4273020E-01 (-0.5665720E-02) number of electron 674.0000010 magnetization 1.2118948 augmentation part 199.2756530 magnetization 1.2025205 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.813917 electrons x Angstroem Tr[quadrupol] -14406.545159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019380 eV added-field ion interaction -74.817256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78427E+00 rms(broyden)= 0.78427E+00 rms(prec ) = 0.93379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2750 19.4271 2.8103 2.8103 2.3075 2.3075 1.6039 1.1957 1.1957 1.0680 1.0680 0.6862 0.6862 0.6030 0.6030 0.6048 0.5502 0.5502 0.3922 0.3922 0.2346 0.2346 0.1258 0.3319 0.3319 0.2922 0.2922 0.2727 0.2524 0.2345 0.2239 0.1925 0.1925 0.1855 0.1834 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1278.81563497 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -403028.32550034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.46291064 PAW double counting = 61779.04626727 -60157.43939181 entropy T*S EENTRO = 0.03311461 eigenvalues EBANDS = -2155.36093609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.59339618 eV energy without entropy = -415.62651079 energy(sigma->0) = -415.60443439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14085 total energy-change (2. order) : 0.3325457E+00 (-0.2710940E-02) number of electron 674.0000010 magnetization 1.5243989 augmentation part 199.2944027 magnetization 1.5279685 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.749316 electrons x Angstroem Tr[quadrupol] -14406.155308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016426 eV added-field ion interaction -66.643243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76188E+00 rms(broyden)= 0.76188E+00 rms(prec ) = 0.91105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2810 19.9879 2.8339 2.8339 2.4121 2.4121 1.6096 1.2676 1.2676 1.0504 1.0504 0.6869 0.6869 0.6421 0.6421 0.5339 0.5339 0.5240 0.5240 0.3923 0.3923 0.3802 0.3802 0.2341 0.2341 0.1258 0.2977 0.2847 0.2573 0.2378 0.2378 0.2239 0.1924 0.1924 0.1855 0.1831 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.99260244 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -403002.51622514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.25191376 PAW double counting = 61788.85741598 -60167.35024879 entropy T*S EENTRO = 0.03297557 eigenvalues EBANDS = -2188.70378890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26085052 eV energy without entropy = -415.29382609 energy(sigma->0) = -415.27184238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12938 total energy-change (2. order) : 0.1620452E+00 (-0.1318027E-02) number of electron 674.0000010 magnetization 0.7250948 augmentation part 199.9801296 magnetization 0.7352584 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.692054 electrons x Angstroem Tr[quadrupol] -14405.631083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014011 eV added-field ion interaction -59.485641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18935E+00 rms(broyden)= 0.18197E+00 rms(prec ) = 0.21233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2833 20.7896 2.8270 2.8270 2.4409 2.4409 1.6409 1.3336 1.3336 1.0044 1.0044 0.6870 0.6870 0.7445 0.7445 0.5615 0.5615 0.5266 0.5266 0.3922 0.3922 0.3655 0.3655 0.2342 0.2342 0.1258 0.2931 0.2931 0.2593 0.2504 0.2341 0.2231 0.2062 0.1922 0.1922 0.1855 0.1833 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.15261818 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402978.68665984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.08856522 PAW double counting = 61791.30743871 -60169.80505064 entropy T*S EENTRO = -0.00101899 eigenvalues EBANDS = -2219.32920256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.09880536 eV energy without entropy = -415.09778637 energy(sigma->0) = -415.09846569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12266 total energy-change (2. order) :-0.7223853E+00 (-0.1094649E-02) number of electron 674.0000010 magnetization 0.7521156 augmentation part 200.0521952 magnetization 0.8316347 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.701546 electrons x Angstroem Tr[quadrupol] -14405.648406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014398 eV added-field ion interaction -58.208399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17422E+00 rms(broyden)= 0.17352E+00 rms(prec ) = 0.20641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2505 20.7801 2.8305 2.8305 2.4367 2.4367 1.6240 1.3437 1.3437 1.0043 1.0043 0.6870 0.6870 0.7406 0.7406 0.5658 0.5658 0.5259 0.5259 0.3922 0.3922 0.3647 0.3647 0.0437 0.2341 0.2341 0.1258 0.2938 0.2938 0.2599 0.2509 0.2340 0.2231 0.2084 0.1922 0.1922 0.1855 0.1833 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.42947329 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402970.15498711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33936852 PAW double counting = 61786.03055505 -60164.50166602 entropy T*S EENTRO = 0.00364967 eigenvalues EBANDS = -2229.14208863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82119070 eV energy without entropy = -415.82484037 energy(sigma->0) = -415.82240725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10547 total energy-change (2. order) :-0.1214376E+00 (-0.2003078E-03) number of electron 674.0000010 magnetization 0.7001080 augmentation part 200.0211942 magnetization 0.7072035 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.696725 electrons x Angstroem Tr[quadrupol] -14405.565503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014201 eV added-field ion interaction -55.729634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17081E+00 rms(broyden)= 0.17079E+00 rms(prec ) = 0.19916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2324 20.7942 2.8430 2.8430 2.4334 2.4334 1.5662 1.3721 1.3721 0.9997 0.9997 0.6870 0.6870 0.7443 0.7443 0.3395 0.5647 0.5647 0.5226 0.5226 0.3922 0.3922 0.3682 0.3682 0.2341 0.2341 0.1258 0.2923 0.2923 0.2576 0.2576 0.2304 0.2262 0.2262 0.1963 0.1919 0.1919 0.1854 0.1829 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.90843545 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402965.59874076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20310255 PAW double counting = 61787.94321662 -60166.41410860 entropy T*S EENTRO = 0.00149649 eigenvalues EBANDS = -2236.16053466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94262833 eV energy without entropy = -415.94412482 energy(sigma->0) = -415.94312716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10281 total energy-change (2. order) :-0.9193801E-02 (-0.2883912E-04) number of electron 674.0000010 magnetization 0.9946072 augmentation part 200.0022417 magnetization 0.9527480 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.701702 electrons x Angstroem Tr[quadrupol] -14405.632323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014405 eV added-field ion interaction -56.127704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19104E+00 rms(broyden)= 0.19102E+00 rms(prec ) = 0.22023E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2509 21.3947 2.8364 2.8364 2.6294 2.6294 1.5326 1.5326 1.0561 1.0561 1.0648 1.0648 1.0307 0.6856 0.6856 0.5597 0.5597 0.5347 0.5347 0.5432 0.3922 0.3922 0.3745 0.3494 0.3494 0.2341 0.2341 0.1258 0.3033 0.2845 0.2568 0.2409 0.2360 0.2240 0.1922 0.1922 0.1949 0.1854 0.1831 0.1755 0.1480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.51016272 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402967.29789960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19870710 PAW double counting = 61787.65422679 -60166.12661862 entropy T*S EENTRO = 0.00194853 eigenvalues EBANDS = -2234.06685360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95182213 eV energy without entropy = -415.95377066 energy(sigma->0) = -415.95247164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16381 total energy-change (2. order) :-0.2079745E+00 (-0.2026289E-02) number of electron 674.0000010 magnetization 1.1104052 augmentation part 200.1385614 magnetization 1.2503686 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.626207 electrons x Angstroem Tr[quadrupol] -14405.078069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011472 eV added-field ion interaction -33.273794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11695E+00 rms(broyden)= 0.11641E+00 rms(prec ) = 0.13383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2597 21.7181 2.8449 2.8449 2.7640 2.7640 1.5941 1.5941 1.2925 1.2925 1.0214 1.0214 0.9927 0.6861 0.6861 0.5766 0.5766 0.5582 0.5582 0.5064 0.5064 0.3922 0.3922 0.3733 0.3733 0.2341 0.2341 0.1258 0.3112 0.2963 0.2697 0.2547 0.2342 0.2342 0.2246 0.1923 0.1923 0.1855 0.1834 0.1816 0.1816 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.36700459 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402924.83576110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78794037 PAW double counting = 61802.77019489 -60181.35618710 entropy T*S EENTRO = 0.00351907 eigenvalues EBANDS = -2299.07101195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15979666 eV energy without entropy = -416.16331574 energy(sigma->0) = -416.16096969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15425 total energy-change (2. order) :-0.2731781E+00 (-0.9741772E-03) number of electron 674.0000010 magnetization 1.0418414 augmentation part 200.1483456 magnetization 1.0917564 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.557930 electrons x Angstroem Tr[quadrupol] -14404.374555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009107 eV added-field ion interaction -21.322656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10036E+00 rms(broyden)= 0.10035E+00 rms(prec ) = 0.11251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2521 21.7801 2.8505 2.8505 2.8149 2.8149 1.6267 1.6267 1.3606 1.3606 0.9967 0.9967 1.0430 0.6865 0.6865 0.6310 0.6310 0.5842 0.5842 0.5273 0.5273 0.3921 0.3921 0.2341 0.2341 0.3891 0.3702 0.3702 0.1258 0.2999 0.2999 0.2617 0.2548 0.2335 0.2335 0.2247 0.1923 0.1923 0.1855 0.1833 0.1814 0.1796 0.1796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.32050814 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402896.72144517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39220273 PAW double counting = 61804.88322413 -60183.44436550 entropy T*S EENTRO = 0.00174355 eigenvalues EBANDS = -2339.03934719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43297475 eV energy without entropy = -416.43471830 energy(sigma->0) = -416.43355593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13519 total energy-change (2. order) :-0.9030798E-01 (-0.3391574E-03) number of electron 674.0000010 magnetization 1.1139015 augmentation part 200.1536290 magnetization 1.1341769 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.532331 electrons x Angstroem Tr[quadrupol] -14403.956977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008290 eV added-field ion interaction -17.167782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81491E-01 rms(broyden)= 0.81490E-01 rms(prec ) = 0.88612E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2500 21.8182 2.8570 2.8570 2.8304 2.8304 1.7157 1.7157 1.4535 1.4535 1.0113 1.0113 0.9223 0.8303 0.8303 0.6864 0.6864 0.5740 0.5740 0.5367 0.5367 0.5202 0.3922 0.3922 0.2341 0.2341 0.3529 0.3529 0.1258 0.3242 0.3119 0.2819 0.2619 0.2508 0.2318 0.2318 0.2251 0.1923 0.1923 0.1855 0.1833 0.1813 0.1800 0.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.47619905 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402883.82242846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23836541 PAW double counting = 61804.65111448 -60183.21685107 entropy T*S EENTRO = 0.00109419 eigenvalues EBANDS = -2356.02528088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52328274 eV energy without entropy = -416.52437692 energy(sigma->0) = -416.52364746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14660 total energy-change (2. order) :-0.1043453E+00 (-0.7381416E-03) number of electron 674.0000010 magnetization 1.0140155 augmentation part 200.1685426 magnetization 0.9654810 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.493422 electrons x Angstroem Tr[quadrupol] -14402.665259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007123 eV added-field ion interaction -21.801686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63869E-01 rms(broyden)= 0.63867E-01 rms(prec ) = 0.66195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2533 21.8809 2.8613 2.8613 2.9889 2.2869 2.2869 1.8891 1.8891 1.2097 1.0309 1.0309 1.0275 1.0275 0.8345 0.6862 0.6862 0.5853 0.5853 0.5387 0.5387 0.5572 0.3922 0.3922 0.3794 0.3794 0.2341 0.2341 0.3584 0.1258 0.3026 0.3026 0.2775 0.2564 0.2472 0.2324 0.2291 0.2253 0.1923 0.1923 0.1855 0.1833 0.1813 0.1793 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.84346189 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402860.77485053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03974378 PAW double counting = 61805.84365835 -60184.44015253 entropy T*S EENTRO = 0.00041835 eigenvalues EBANDS = -2374.31441186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62762799 eV energy without entropy = -416.62804634 energy(sigma->0) = -416.62776744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15175 total energy-change (2. order) :-0.4396011E-01 (-0.1044093E-02) number of electron 674.0000010 magnetization 0.3114045 augmentation part 200.1917131 magnetization 0.2227525 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.429796 electrons x Angstroem Tr[quadrupol] -14401.364909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005404 eV added-field ion interaction -17.708029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65796E-01 rms(broyden)= 0.65794E-01 rms(prec ) = 0.79429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2630 22.1117 3.3117 2.8417 2.8417 2.1758 1.6656 1.6656 1.1623 1.1623 0.9309 0.9309 0.7270 0.7270 0.5288 0.5288 0.5775 0.5252 0.5252 0.4837 0.1957 0.1957 0.3636 0.3636 0.3525 0.3238 0.3238 0.2914 0.1771 0.1771 0.2639 0.2400 0.2400 0.2341 0.2341 0.1838 0.1838 0.1929 0.1905 0.1828 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.93883734 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402829.52352718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88748016 PAW double counting = 61808.42693823 -60187.09235365 entropy T*S EENTRO = 0.00026659 eigenvalues EBANDS = -2409.48373414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67158810 eV energy without entropy = -416.67185469 energy(sigma->0) = -416.67167696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13013 total energy-change (2. order) :-0.2582668E-01 (-0.3341829E-03) number of electron 674.0000010 magnetization 0.4758737 augmentation part 200.1844088 magnetization 0.5305871 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.463559 electrons x Angstroem Tr[quadrupol] -14401.746314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006286 eV added-field ion interaction -19.099085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44516E-01 rms(broyden)= 0.44515E-01 rms(prec ) = 0.47461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2528 21.9863 3.3199 2.8117 2.8117 2.1090 2.1090 1.4643 1.2950 1.2950 0.9326 0.9326 0.7596 0.7596 0.6047 0.6047 0.5183 0.5183 0.5390 0.5390 0.1956 0.1956 0.3916 0.3573 0.3573 0.3555 0.3259 0.3068 0.2923 0.1760 0.1760 0.2595 0.2406 0.2406 0.2336 0.2326 0.1850 0.1850 0.1951 0.1825 0.1867 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.54689970 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402838.53844796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89218446 PAW double counting = 61802.61865125 -60181.28975511 entropy T*S EENTRO = 0.00056306 eigenvalues EBANDS = -2399.10201473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69741477 eV energy without entropy = -416.69797783 energy(sigma->0) = -416.69760246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12685 total energy-change (2. order) :-0.5875255E-01 (-0.2782956E-03) number of electron 674.0000010 magnetization 0.4377765 augmentation part 200.1834333 magnetization 0.4433143 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.434101 electrons x Angstroem Tr[quadrupol] -14401.299267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005513 eV added-field ion interaction -15.295026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30235E-01 rms(broyden)= 0.30234E-01 rms(prec ) = 0.32397E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2685 22.0637 3.5477 2.8003 2.8003 2.3698 2.3698 1.9740 1.2600 1.2600 0.9320 0.9320 0.7712 0.7712 0.6832 0.6832 0.5223 0.5223 0.5294 0.5294 0.5325 0.1905 0.1905 0.3719 0.3719 0.3513 0.3513 0.1750 0.1750 0.3236 0.2932 0.2932 0.2639 0.2421 0.2421 0.2322 0.2322 0.1873 0.1873 0.1955 0.1849 0.1849 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.35173151 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402827.59933503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81966901 PAW double counting = 61808.19294780 -60186.87775237 entropy T*S EENTRO = 0.00056870 eigenvalues EBANDS = -2413.81850149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75616732 eV energy without entropy = -416.75673602 energy(sigma->0) = -416.75635689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13334 total energy-change (2. order) :-0.7924784E-01 (-0.4473968E-03) number of electron 674.0000010 magnetization 0.1819895 augmentation part 200.1765905 magnetization 0.1694975 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.418281 electrons x Angstroem Tr[quadrupol] -14400.928184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005118 eV added-field ion interaction -12.241661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34899E-01 rms(broyden)= 0.34898E-01 rms(prec ) = 0.42787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 22.2089 4.6397 2.7931 2.7931 2.6911 2.1524 2.1524 1.2762 1.2762 0.9361 0.9361 0.7753 0.7753 0.7267 0.7267 0.5995 0.5193 0.5193 0.5359 0.5359 0.1875 0.1875 0.4055 0.3607 0.3607 0.3685 0.1751 0.1751 0.3254 0.3087 0.2938 0.2684 0.2627 0.2424 0.2424 0.2328 0.2300 0.1915 0.1915 0.1975 0.1816 0.1842 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.40549162 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402818.85469108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73946093 PAW double counting = 61814.17975001 -60192.87388694 entropy T*S EENTRO = 0.00058968 eigenvalues EBANDS = -2425.60663394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83541516 eV energy without entropy = -416.83600484 energy(sigma->0) = -416.83561172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12843 total energy-change (2. order) :-0.4568287E-01 (-0.3267763E-03) number of electron 674.0000010 magnetization 0.0951810 augmentation part 200.1701600 magnetization 0.1080139 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.414785 electrons x Angstroem Tr[quadrupol] -14400.605180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005033 eV added-field ion interaction -12.139324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30194E-01 rms(broyden)= 0.30194E-01 rms(prec ) = 0.37348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 22.3283 5.6978 2.7901 2.7901 2.7157 2.0566 2.0566 1.2970 1.2970 1.0911 0.9439 0.9439 0.8022 0.8022 0.6306 0.6306 0.5035 0.5035 0.5361 0.5361 0.5585 0.1875 0.1875 0.4007 0.3604 0.3604 0.3275 0.3275 0.1764 0.1764 0.3077 0.2930 0.2662 0.2468 0.2468 0.2471 0.2331 0.2298 0.2001 0.1935 0.1935 0.1848 0.1827 0.1827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.50791358 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402813.16002180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69114332 PAW double counting = 61817.05916303 -60195.75549742 entropy T*S EENTRO = 0.00042965 eigenvalues EBANDS = -2431.39873294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88109804 eV energy without entropy = -416.88152769 energy(sigma->0) = -416.88124125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12083 total energy-change (2. order) :-0.3928166E-01 (-0.1890683E-03) number of electron 674.0000010 magnetization 0.1635632 augmentation part 200.1709273 magnetization 0.1782513 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.411791 electrons x Angstroem Tr[quadrupol] -14400.311591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004961 eV added-field ion interaction -12.051726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22900E-01 rms(broyden)= 0.22900E-01 rms(prec ) = 0.26686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1726 15.4743 4.8756 3.0352 3.0352 2.6392 2.1084 1.6288 1.2034 1.2034 0.8775 0.8775 0.8273 0.5771 0.5771 0.5834 0.5834 0.5496 0.5496 0.5257 0.5257 0.0945 0.3604 0.1621 0.1621 0.3226 0.3226 0.2215 0.2215 0.2884 0.2884 0.2824 0.1776 0.1828 0.1923 0.1923 0.2630 0.2198 0.2198 0.2302 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.59558438 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402808.01185867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64604847 PAW double counting = 61819.05571986 -60197.76255712 entropy T*S EENTRO = 0.00038954 eigenvalues EBANDS = -2436.61821071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92037970 eV energy without entropy = -416.92076924 energy(sigma->0) = -416.92050954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12312 total energy-change (2. order) :-0.4058624E-01 (-0.1957410E-03) number of electron 674.0000010 magnetization 0.1615351 augmentation part 200.1733004 magnetization 0.1509885 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.411501 electrons x Angstroem Tr[quadrupol] -14400.039418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004954 eV added-field ion interaction -10.815461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23674E-01 rms(broyden)= 0.23673E-01 rms(prec ) = 0.30388E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2281 17.5356 5.5596 3.0652 3.0652 2.5768 2.1578 1.7779 1.1813 1.1813 0.8659 0.8659 0.7477 0.7477 0.5813 0.5813 0.5865 0.5865 0.5803 0.5803 0.5505 0.0888 0.3979 0.1533 0.1533 0.3410 0.3221 0.3221 0.2240 0.2240 0.2877 0.2877 0.2688 0.2623 0.1768 0.1922 0.1922 0.1845 0.2394 0.2136 0.2262 0.2197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.83185630 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402802.67063837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60463645 PAW double counting = 61818.61848179 -60197.30994342 entropy T*S EENTRO = 0.00025448 eigenvalues EBANDS = -2443.21011773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96096594 eV energy without entropy = -416.96122042 energy(sigma->0) = -416.96105076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11508 total energy-change (2. order) :-0.4228219E-01 (-0.8868357E-04) number of electron 674.0000010 magnetization 0.0674350 augmentation part 200.1710964 magnetization 0.0447319 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.407258 electrons x Angstroem Tr[quadrupol] -14399.827118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004852 eV added-field ion interaction -10.703947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20640E-01 rms(broyden)= 0.20640E-01 rms(prec ) = 0.26423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2697 19.3258 5.8344 3.0457 3.0457 2.5532 2.2315 1.8710 1.1076 1.1076 0.9078 0.9078 0.9623 0.9623 0.5751 0.5751 0.5863 0.5863 0.5776 0.5776 0.5072 0.5072 0.0884 0.4102 0.1553 0.1553 0.3288 0.3288 0.2167 0.2167 0.3007 0.3007 0.1770 0.1838 0.1925 0.1925 0.2822 0.2723 0.2642 0.2187 0.2187 0.2295 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.94347171 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402799.33121788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56835798 PAW double counting = 61821.36735250 -60200.05876805 entropy T*S EENTRO = 0.00023664 eigenvalues EBANDS = -2446.66718560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00324813 eV energy without entropy = -417.00348478 energy(sigma->0) = -417.00332701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11013 total energy-change (2. order) :-0.4292634E-01 (-0.4014261E-04) number of electron 674.0000010 magnetization -0.0642370 augmentation part 200.1695115 magnetization -0.0739930 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.408741 electrons x Angstroem Tr[quadrupol] -14399.767207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004888 eV added-field ion interaction -10.742916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14600E-01 rms(broyden)= 0.14600E-01 rms(prec ) = 0.17536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3018 20.5326 6.1418 3.0260 3.0260 2.6158 2.1848 2.1848 1.2114 1.2114 1.2027 0.9224 0.9224 0.8828 0.5722 0.5722 0.6030 0.6030 0.5716 0.5716 0.5627 0.5627 0.4006 0.0890 0.3585 0.1559 0.1559 0.3195 0.3195 0.2156 0.2156 0.2971 0.2971 0.1769 0.1839 0.1924 0.1924 0.2755 0.2738 0.2645 0.2196 0.2196 0.2299 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.90446765 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402798.78948458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53582296 PAW double counting = 61822.40074844 -60201.09759813 entropy T*S EENTRO = 0.00027951 eigenvalues EBANDS = -2447.17491488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04617447 eV energy without entropy = -417.04645399 energy(sigma->0) = -417.04626764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.4280119E-01 (-0.2960809E-04) number of electron 674.0000010 magnetization -0.0621682 augmentation part 200.1695955 magnetization -0.0504147 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.413931 electrons x Angstroem Tr[quadrupol] -14399.752128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005013 eV added-field ion interaction -10.879344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12721E-01 rms(broyden)= 0.12721E-01 rms(prec ) = 0.13568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3038 20.5669 6.6010 3.0283 3.0283 2.6297 2.2759 2.2759 1.2409 1.2409 1.2108 0.9355 0.9355 0.8699 0.6898 0.6898 0.5674 0.5674 0.5759 0.5759 0.5505 0.5505 0.4816 0.0927 0.4075 0.1557 0.1557 0.3565 0.2159 0.2159 0.1766 0.1842 0.1921 0.1921 0.3145 0.3145 0.2958 0.2958 0.2195 0.2195 0.2305 0.2385 0.2758 0.2646 0.2646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.76791438 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402799.09729841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50211967 PAW double counting = 61821.84065338 -60200.54680345 entropy T*S EENTRO = 0.00031296 eigenvalues EBANDS = -2446.73037875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08897567 eV energy without entropy = -417.08928863 energy(sigma->0) = -417.08907999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9067 total energy-change (2. order) :-0.1333269E-01 (-0.7483359E-05) number of electron 674.0000010 magnetization -0.0520711 augmentation part 200.1702647 magnetization -0.0417143 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.416238 electrons x Angstroem Tr[quadrupol] -14398.906878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005069 eV added-field ion interaction -27.084600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11723E-01 rms(broyden)= 0.11723E-01 rms(prec ) = 0.12206E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1576 13.8385 6.3651 2.5556 2.5556 2.5825 2.4449 1.4478 1.4478 0.9116 0.9116 1.0047 0.8214 0.8214 0.5662 0.5662 0.6336 0.6336 0.5064 0.5064 0.4907 0.1137 0.1137 0.3745 0.1704 0.1704 0.1815 0.1815 0.1944 0.1944 0.3107 0.3107 0.3169 0.2992 0.2425 0.2425 0.2322 0.2383 0.2593 0.2765 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.56260199 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402799.18414297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49077384 PAW double counting = 61821.63720162 -60200.34748397 entropy T*S EENTRO = 0.00033385 eigenvalues EBANDS = -2430.43609727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10230836 eV energy without entropy = -417.10264221 energy(sigma->0) = -417.10241964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8546 total energy-change (2. order) :-0.6166899E-02 (-0.5035659E-05) number of electron 674.0000010 magnetization -0.0196449 augmentation part 200.1717253 magnetization -0.0093723 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.423899 electrons x Angstroem Tr[quadrupol] -14398.551366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005257 eV added-field ion interaction -35.171585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98491E-02 rms(broyden)= 0.98490E-02 rms(prec ) = 0.10497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1723 13.8510 7.1563 2.5872 2.5872 2.6140 2.6140 1.5343 1.5343 0.9160 0.9160 0.9918 0.8373 0.8373 0.5699 0.5699 0.6397 0.6397 0.5298 0.5298 0.5021 0.4674 0.1071 0.1071 0.3567 0.1771 0.1771 0.3103 0.3103 0.3130 0.1804 0.1804 0.1935 0.1935 0.2446 0.2446 0.2322 0.2379 0.2826 0.2724 0.2663 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.47542920 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402800.05258321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48520548 PAW double counting = 61820.83622781 -60199.55211409 entropy T*S EENTRO = 0.00036979 eigenvalues EBANDS = -2421.47551480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10847526 eV energy without entropy = -417.10884505 energy(sigma->0) = -417.10859852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8189 total energy-change (2. order) :-0.3784722E-02 (-0.4460655E-05) number of electron 674.0000010 magnetization -0.0074975 augmentation part 200.1719302 magnetization -0.0049910 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.425807 electrons x Angstroem Tr[quadrupol] -14398.409988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005304 eV added-field ion interaction -37.870769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87184E-02 rms(broyden)= 0.87184E-02 rms(prec ) = 0.92255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1804 14.2153 7.3687 2.5734 2.5734 2.6891 2.6891 1.7231 1.2652 1.2652 0.9286 0.9286 0.9834 0.8695 0.6938 0.6938 0.5488 0.5488 0.5804 0.5238 0.5238 0.4807 0.1057 0.1057 0.3633 0.1746 0.1746 0.3275 0.3132 0.3132 0.1784 0.1842 0.1924 0.1924 0.2948 0.2530 0.2530 0.2757 0.2722 0.2173 0.2507 0.2320 0.2353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.77619725 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402800.08753852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48248241 PAW double counting = 61820.62206137 -60199.33730653 entropy T*S EENTRO = 0.00035352 eigenvalues EBANDS = -2418.74301403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11225998 eV energy without entropy = -417.11261350 energy(sigma->0) = -417.11237782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7960 total energy-change (2. order) :-0.1885201E-02 (-0.3903033E-05) number of electron 674.0000010 magnetization 0.0232139 augmentation part 200.1729903 magnetization 0.0228575 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.427222 electrons x Angstroem Tr[quadrupol] -14398.358007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005340 eV added-field ion interaction -39.271256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73517E-02 rms(broyden)= 0.73515E-02 rms(prec ) = 0.78912E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1866 14.1959 8.0169 2.6387 2.6387 2.6966 2.6966 1.8020 1.2711 1.2711 0.9237 0.9237 0.9842 0.8426 0.8426 0.6809 0.6809 0.5477 0.5477 0.5317 0.5317 0.4540 0.4540 0.0858 0.0858 0.3594 0.1837 0.1837 0.3159 0.3159 0.3158 0.1782 0.1790 0.1857 0.2014 0.2014 0.2933 0.2625 0.2625 0.2319 0.2334 0.2403 0.2735 0.2624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.37567548 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402800.42344445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48003980 PAW double counting = 61819.45689795 -60198.16742513 entropy T*S EENTRO = 0.00036635 eigenvalues EBANDS = -2417.01075974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11414518 eV energy without entropy = -417.11451154 energy(sigma->0) = -417.11426730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7491 total energy-change (2. order) :-0.1098528E-02 (-0.2596430E-05) number of electron 674.0000010 magnetization 0.0216894 augmentation part 200.1726983 magnetization 0.0140792 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.426532 electrons x Angstroem Tr[quadrupol] -14398.341753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005322 eV added-field ion interaction -39.207821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66267E-02 rms(broyden)= 0.66266E-02 rms(prec ) = 0.70493E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1985 14.6969 8.1418 2.6543 2.6543 2.7412 2.7060 1.9845 1.3280 1.3280 0.9107 0.9107 1.0094 0.9399 0.9399 0.7248 0.6602 0.6602 0.5479 0.5479 0.5019 0.5019 0.0874 0.0874 0.4500 0.3827 0.1831 0.1831 0.3456 0.1736 0.1779 0.1837 0.1982 0.1982 0.3146 0.3146 0.3059 0.2626 0.2626 0.2876 0.2756 0.2312 0.2344 0.2402 0.2618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.43912739 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402800.22705593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47993241 PAW double counting = 61819.35119657 -60198.05700695 entropy T*S EENTRO = 0.00036080 eigenvalues EBANDS = -2417.27630255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11524371 eV energy without entropy = -417.11560451 energy(sigma->0) = -417.11536398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6899 total energy-change (2. order) :-0.4995568E-03 (-0.1564747E-05) number of electron 674.0000010 magnetization 0.0222289 augmentation part 200.1728375 magnetization 0.0142666 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.426553 electrons x Angstroem Tr[quadrupol] -14398.401574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005323 eV added-field ion interaction -37.937101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55557E-02 rms(broyden)= 0.55556E-02 rms(prec ) = 0.59895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0984 12.4537 6.3502 2.7530 2.3903 2.3903 1.4593 1.4593 1.0280 1.0280 1.0419 1.0419 0.7688 0.7688 0.7158 0.7158 0.6274 0.6274 0.4455 0.4455 0.5067 0.5067 0.0864 0.0864 0.3793 0.1803 0.1803 0.3404 0.1757 0.1778 0.1842 0.2994 0.2994 0.2243 0.2272 0.2847 0.2673 0.2634 0.2634 0.2502 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.70984702 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402800.19157058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47996418 PAW double counting = 61818.93273737 -60197.63447112 entropy T*S EENTRO = 0.00034662 eigenvalues EBANDS = -2418.58710131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11574327 eV energy without entropy = -417.11608989 energy(sigma->0) = -417.11585881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6641 total energy-change (2. order) :-0.4287038E-03 (-0.1130251E-05) number of electron 674.0000010 magnetization 0.0049530 augmentation part 200.1730117 magnetization -0.0030926 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.426603 electrons x Angstroem Tr[quadrupol] -14398.464797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005324 eV added-field ion interaction -36.668766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48237E-02 rms(broyden)= 0.48235E-02 rms(prec ) = 0.54041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1069 12.7872 6.0763 3.0085 2.4229 2.4229 1.5906 1.5906 1.1206 1.1206 1.1871 1.0353 0.7689 0.7689 0.7659 0.7659 0.6362 0.6362 0.4573 0.4573 0.5051 0.5051 0.0859 0.0859 0.4040 0.1755 0.1755 0.3654 0.1753 0.1780 0.1833 0.2190 0.3200 0.2277 0.2967 0.2967 0.2406 0.2610 0.2610 0.2502 0.2663 0.2840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.97818111 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402800.22309246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48046802 PAW double counting = 61818.75846487 -60197.45841086 entropy T*S EENTRO = 0.00035263 eigenvalues EBANDS = -2419.82663984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11617197 eV energy without entropy = -417.11652460 energy(sigma->0) = -417.11628952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6842 total energy-change (2. order) :-0.3005209E-03 (-0.1240849E-05) number of electron 674.0000010 magnetization 0.0041827 augmentation part 200.1733418 magnetization 0.0000795 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.427008 electrons x Angstroem Tr[quadrupol] -14398.536053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005334 eV added-field ion interaction -35.429568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37381E-02 rms(broyden)= 0.37379E-02 rms(prec ) = 0.42737E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1276 12.7971 6.9380 3.1305 2.3614 2.3614 1.6487 1.5172 1.5172 1.1637 1.1637 1.0947 0.9313 0.7476 0.7476 0.7645 0.6390 0.6390 0.5732 0.4678 0.4678 0.4892 0.4892 0.0872 0.0872 0.3898 0.1757 0.1757 0.3481 0.1760 0.1785 0.1840 0.3183 0.2212 0.2212 0.2958 0.2958 0.2420 0.2420 0.2840 0.2602 0.2602 0.2652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.21736858 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402800.37811087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48099883 PAW double counting = 61818.51587147 -60197.21574822 entropy T*S EENTRO = 0.00035412 eigenvalues EBANDS = -2420.91171096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11647249 eV energy without entropy = -417.11682661 energy(sigma->0) = -417.11659053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5894 total energy-change (2. order) :-0.2744932E-03 (-0.6039544E-06) number of electron 674.0000010 magnetization 0.0062749 augmentation part 200.1734216 magnetization 0.0029473 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.427037 electrons x Angstroem Tr[quadrupol] -14398.602945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005335 eV added-field ion interaction -34.157788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32962E-02 rms(broyden)= 0.32961E-02 rms(prec ) = 0.37903E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1422 12.8262 7.4790 3.3337 2.3204 2.3204 2.2519 1.4897 1.4897 1.1691 1.1691 1.1197 0.9497 0.7327 0.7327 0.7916 0.6524 0.6524 0.6302 0.4763 0.4763 0.4931 0.4931 0.0882 0.0882 0.4178 0.3696 0.1793 0.1793 0.3317 0.1754 0.1791 0.1831 0.3048 0.2960 0.2960 0.2214 0.2214 0.2724 0.2645 0.2645 0.2400 0.2400 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.48914816 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402800.47171937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48126636 PAW double counting = 61818.57973984 -60197.28053797 entropy T*S EENTRO = 0.00035502 eigenvalues EBANDS = -2422.08950357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11674699 eV energy without entropy = -417.11710201 energy(sigma->0) = -417.11686533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5675 total energy-change (2. order) :-0.2813036E-03 (-0.5477353E-06) number of electron 674.0000010 magnetization 0.0071617 augmentation part 200.1734868 magnetization 0.0039459 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.426732 electrons x Angstroem Tr[quadrupol] -14398.795534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005327 eV added-field ion interaction -30.313792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29931E-02 rms(broyden)= 0.29929E-02 rms(prec ) = 0.34826E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 12.8542 7.7434 3.4422 2.3776 2.3776 2.4303 1.5537 1.5537 1.1672 1.1672 1.1758 0.9552 0.8507 0.7660 0.7660 0.6643 0.6643 0.5908 0.5908 0.4635 0.4635 0.5234 0.5234 0.0875 0.0875 0.3866 0.1803 0.1803 0.3582 0.1754 0.1778 0.1837 0.2124 0.3166 0.2280 0.2995 0.2421 0.2421 0.2892 0.2771 0.2771 0.2596 0.2626 0.2626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.33315166 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402800.49636847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48135760 PAW double counting = 61818.67806096 -60197.37967602 entropy T*S EENTRO = 0.00035366 eigenvalues EBANDS = -2425.90841225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11702829 eV energy without entropy = -417.11738195 energy(sigma->0) = -417.11714618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5076 total energy-change (2. order) :-0.1909561E-03 (-0.2665173E-06) number of electron 674.0000010 magnetization -0.0077637 augmentation part 200.1736233 magnetization -0.0106767 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.426360 electrons x Angstroem Tr[quadrupol] -14398.923133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005318 eV added-field ion interaction -27.743178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28111E-02 rms(broyden)= 0.28110E-02 rms(prec ) = 0.32757E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0920 11.6516 6.5049 2.9128 2.5545 2.2411 1.6896 1.4829 1.1184 1.1184 0.9720 0.9720 0.8544 0.7761 0.6457 0.6457 0.6234 0.6234 0.5829 0.0840 0.0840 0.4356 0.4356 0.1747 0.1747 0.3776 0.1745 0.1779 0.3609 0.3470 0.3214 0.3031 0.3031 0.2124 0.2124 0.2873 0.2697 0.2297 0.2549 0.2443 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.90377448 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402800.46680844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48147087 PAW double counting = 61818.70006319 -60197.40216724 entropy T*S EENTRO = 0.00035335 eigenvalues EBANDS = -2428.50841001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11721925 eV energy without entropy = -417.11757260 energy(sigma->0) = -417.11733703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6445 total energy-change (2. order) :-0.3563626E-04 (-0.3613153E-06) number of electron 674.0000010 magnetization -0.0024588 augmentation part 200.1737360 magnetization -0.0021995 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.426070 electrons x Angstroem Tr[quadrupol] -14398.983792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005311 eV added-field ion interaction -26.453136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26441E-02 rms(broyden)= 0.26439E-02 rms(prec ) = 0.31598E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1108 11.6052 7.6241 3.1692 2.5330 2.2609 1.6966 1.4397 1.1510 1.1510 1.0402 0.9672 0.8610 0.7661 0.6461 0.6461 0.6364 0.6364 0.5663 0.5663 0.0846 0.0846 0.4113 0.4113 0.3971 0.1689 0.1689 0.3512 0.1739 0.1781 0.3234 0.3085 0.3085 0.2981 0.2093 0.2140 0.2190 0.2725 0.2660 0.2418 0.2418 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.19382456 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402800.36217423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48147029 PAW double counting = 61818.67450563 -60197.37733272 entropy T*S EENTRO = 0.00035747 eigenvalues EBANDS = -2429.90241043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11725488 eV energy without entropy = -417.11761235 energy(sigma->0) = -417.11737404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) :-0.1295142E-03 (-0.2600864E-06) number of electron 674.0000010 magnetization 0.0052606 augmentation part 200.1737784 magnetization 0.0046268 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.425577 electrons x Angstroem Tr[quadrupol] -14399.107342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005299 eV added-field ion interaction -23.882964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24599E-02 rms(broyden)= 0.24597E-02 rms(prec ) = 0.29508E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1401 12.0154 8.7318 3.2930 2.5589 2.2614 1.5380 1.5380 1.2748 1.1437 1.1437 0.9583 0.8908 0.8131 0.7304 0.6406 0.6406 0.6167 0.6167 0.5918 0.4754 0.0796 0.0796 0.3947 0.3947 0.1690 0.1690 0.3542 0.3254 0.3198 0.3040 0.3040 0.1739 0.1781 0.1977 0.2076 0.2879 0.2195 0.2677 0.2562 0.2436 0.2436 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.76400853 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402800.27802309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48172968 PAW double counting = 61818.69241515 -60197.39490069 entropy T*S EENTRO = 0.00035268 eigenvalues EBANDS = -2432.55747122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11738440 eV energy without entropy = -417.11773707 energy(sigma->0) = -417.11750195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5539 total energy-change (2. order) :-0.2343660E-03 (-0.3641016E-06) number of electron 674.0000010 magnetization 0.0092602 augmentation part 200.1738765 magnetization 0.0073491 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.424827 electrons x Angstroem Tr[quadrupol] -14399.228595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005280 eV added-field ion interaction -21.305857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23156E-02 rms(broyden)= 0.23154E-02 rms(prec ) = 0.28038E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1438 11.8149 9.0707 3.1623 2.6469 2.2572 1.8394 1.8394 1.3695 1.0887 1.0887 0.9718 0.9718 0.8847 0.6643 0.6643 0.7529 0.6514 0.5998 0.5998 0.0763 0.0763 0.4616 0.4378 0.3898 0.3898 0.1689 0.1689 0.3501 0.3167 0.3167 0.1735 0.1769 0.1792 0.3183 0.2022 0.2973 0.2849 0.2140 0.2688 0.2550 0.2406 0.2406 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.34113448 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402800.14126626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48187122 PAW double counting = 61818.71799575 -60197.42013386 entropy T*S EENTRO = 0.00035248 eigenvalues EBANDS = -2435.27207713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11761876 eV energy without entropy = -417.11797124 energy(sigma->0) = -417.11773626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.1401426E-03 (-0.1836710E-06) number of electron 674.0000010 magnetization 0.0073941 augmentation part 200.1740015 magnetization 0.0047733 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.424029 electrons x Angstroem Tr[quadrupol] -14399.351300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005260 eV added-field ion interaction -18.735562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21882E-02 rms(broyden)= 0.21880E-02 rms(prec ) = 0.25841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 11.8051 9.9070 3.4293 2.5974 2.2818 2.0082 2.0082 1.3676 1.2161 1.2161 1.0773 0.8840 0.8840 0.6911 0.6911 0.7440 0.6404 0.5950 0.5872 0.5260 0.5260 0.0810 0.0810 0.3951 0.1686 0.1686 0.3708 0.3572 0.3441 0.3163 0.3163 0.3215 0.1734 0.1771 0.1789 0.2045 0.2076 0.2984 0.2743 0.2703 0.2348 0.2517 0.2434 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.91144837 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402799.99488310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48195883 PAW double counting = 61818.72752875 -60197.42950465 entropy T*S EENTRO = 0.00035415 eigenvalues EBANDS = -2437.98916582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11775890 eV energy without entropy = -417.11811305 energy(sigma->0) = -417.11787695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4291 total energy-change (2. order) :-0.8624086E-04 (-0.1645921E-06) number of electron 674.0000010 magnetization -0.0010934 augmentation part 200.1741812 magnetization -0.0031533 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.423496 electrons x Angstroem Tr[quadrupol] -14399.474685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005247 eV added-field ion interaction -16.184921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19998E-02 rms(broyden)= 0.19995E-02 rms(prec ) = 0.23843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0245 10.1138 4.8645 3.1085 2.2418 2.0494 1.7791 1.4532 1.2772 1.2772 1.1856 1.0076 0.7986 0.7523 0.6538 0.6538 0.6184 0.6161 0.6161 0.5511 0.0587 0.0863 0.4553 0.1665 0.1665 0.3983 0.3862 0.3583 0.1743 0.1802 0.1843 0.2092 0.3241 0.3241 0.3191 0.2394 0.2523 0.2428 0.2878 0.2725 0.2746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.46210269 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402799.85911113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48202907 PAW double counting = 61818.71401245 -60197.41614134 entropy T*S EENTRO = 0.00035455 eigenvalues EBANDS = -2440.67559599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11784515 eV energy without entropy = -417.11819969 energy(sigma->0) = -417.11796333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5134 total energy-change (2. order) :-0.4115878E-05 (-0.2446204E-06) number of electron 674.0000010 magnetization -0.0010934 augmentation part 200.1741812 magnetization -0.0031533 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.422796 electrons x Angstroem Tr[quadrupol] -14399.532255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005229 eV added-field ion interaction -14.896695 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.75034640 Ewald energy TEWEN = 352808.22387124 -Hartree energ DENC = -402799.65515016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48207391 PAW double counting = 61818.70876672 -60197.41113438 entropy T*S EENTRO = 0.00035813 eigenvalues EBANDS = -2442.16761443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11784926 eV energy without entropy = -417.11820739 energy(sigma->0) = -417.11796864 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.6891 2 -73.6746 3 -73.6880 4 -73.6813 5 -73.6924 6 -73.6886 7 -73.6908 8 -73.6876 9 -73.6850 10 -73.6791 11 -73.6840 12 -73.6737 13 -73.6820 14 -73.6643 15 -73.6906 16 -73.6866 17 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-1.5547 1.00000 264 -1.5527 1.00000 265 -1.5497 1.00000 266 -1.5448 1.00000 267 -1.5366 1.00000 268 -1.5298 1.00000 269 -1.3948 1.00000 270 -1.3809 1.00000 271 -1.3752 1.00000 272 -1.3628 1.00000 273 -1.3583 1.00000 274 -1.3517 1.00000 275 -1.3351 1.00000 276 -1.3167 1.00000 277 -1.3113 1.00000 278 -1.3050 1.00000 279 -1.2946 1.00000 280 -1.2744 1.00000 281 -1.2594 1.00000 282 -1.2540 1.00000 283 -1.2513 1.00000 284 -1.2457 1.00000 285 -1.2181 1.00000 286 -1.2158 1.00000 287 -1.1338 1.00000 288 -1.1217 1.00000 289 -1.1039 1.00000 290 -1.0938 1.00000 291 -1.0904 1.00000 292 -1.0855 1.00000 293 -1.0785 1.00000 294 -1.0655 1.00000 295 -0.9842 1.00000 296 -0.9800 1.00000 297 -0.9778 1.00000 298 -0.8002 1.00000 299 -0.7971 1.00000 300 -0.7489 1.00000 301 -0.5878 1.00000 302 -0.5864 1.00000 303 -0.5724 1.00000 304 -0.5686 1.00000 305 -0.5647 1.00000 306 -0.5638 1.00000 307 -0.5079 1.00000 308 -0.5050 1.00000 309 -0.4543 1.00000 310 -0.3903 1.00000 311 -0.3714 1.00000 312 -0.3645 1.00000 313 -0.3604 1.00000 314 -0.3355 1.00000 315 -0.3154 1.00000 316 -0.2520 1.00000 317 -0.2354 1.00000 318 -0.2104 1.00000 319 -0.1680 1.00049 320 -0.1655 1.00063 321 -0.1626 1.00082 322 -0.0566 0.84502 323 -0.0540 0.81251 324 -0.0086 0.12709 325 -0.0075 0.11616 326 -0.0031 0.07382 327 0.0006 0.04448 328 0.0040 0.02172 329 0.0058 0.01161 330 0.0088 -0.00248 331 0.0119 -0.01396 332 0.0166 -0.02600 333 0.0235 -0.03440 334 0.0277 -0.03545 335 0.0392 -0.02934 336 0.0645 -0.00891 337 0.0656 -0.00830 338 0.0664 -0.00786 339 0.2014 -0.00000 340 0.2145 -0.00000 341 0.2223 -0.00000 342 0.2278 -0.00000 343 0.2401 -0.00000 344 0.2455 -0.00000 345 0.2471 -0.00000 346 0.2596 -0.00000 347 0.2630 -0.00000 348 0.2649 -0.00000 349 0.2699 -0.00000 350 0.2710 -0.00000 351 0.2776 -0.00000 352 0.2861 -0.00000 353 0.3241 -0.00000 354 0.3947 -0.00000 355 0.5436 -0.00000 356 0.5461 -0.00000 357 0.5520 -0.00000 358 0.5778 -0.00000 359 0.5784 -0.00000 360 0.5791 -0.00000 361 0.6497 -0.00000 362 0.9102 -0.00000 363 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0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71637 E6 (eV) : -19.9415 E8 (eV) : -17.7749 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65227 1353.65227 1353.65227 Ewald 388507.14397387748.60179************ -416.52544 -49.27018 57.39740 Hartree398775.74563398163.51707************ -254.26107 -31.26223 89.53416 E(xc) -2990.54720 -2991.03076 -3010.33982 -0.57650 -0.06047 -0.14074 Local ************************805397.72435 647.42485 83.53374 -143.36975 n-local 307.35112 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-.356E+01 -.334E-02 -.858E-02 -.112E-01 ----------------------------------------------------------------------------------------------- -.495E+02 0.448E+01 -.775E+01 -.284E-13 0.369E-12 -.111E-10 0.495E+02 -.453E+01 0.828E+01 -.340E-02 0.508E-01 -.520E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00698 6.36856 0.02004 0.006945 0.003229 -0.011861 9.62262 8.76881 0.01188 0.005419 -0.006206 0.003493 8.23911 6.36975 0.02101 -0.004632 -0.006299 -0.034158 6.85032 8.76966 0.01918 -0.001359 0.002563 -0.020156 12.39415 3.96666 0.02260 0.001605 -0.001266 -0.008936 11.01091 1.56543 0.02922 -0.000951 -0.002519 -0.021383 9.62419 3.96735 0.02193 0.000010 -0.007814 -0.024347 2.69695 1.56903 0.02443 -0.003974 -0.002924 0.006188 15.16482 8.76878 0.02211 -0.004222 -0.004104 -0.019373 13.77647 6.36829 0.01671 0.003604 -0.000134 -0.012568 12.39318 8.76707 0.01848 0.000636 -0.002885 -0.003797 5.46429 6.36957 0.01580 -0.009097 -0.007488 -0.035149 8.23692 1.56358 0.02497 -0.005606 -0.007703 -0.015819 6.85216 3.96525 0.01690 -0.004530 -0.002877 -0.012189 5.46313 1.56550 0.02728 0.013159 0.001931 0.009404 4.07806 3.96470 0.02409 0.004032 0.002046 -0.007429 12.39314 7.16425 2.31575 0.012737 0.002797 -0.006915 11.00972 4.76395 2.31670 0.031902 -0.009666 -0.046313 9.62628 7.16639 2.31556 0.001058 0.006500 -0.042549 13.78125 4.76307 2.31527 0.006549 0.007265 -0.029092 11.01037 9.56413 2.31800 0.006572 -0.000355 -0.003453 4.09120 2.36862 2.33711 -0.000291 0.007049 -0.020630 8.24274 9.56874 2.31148 0.001185 0.035260 -0.035895 12.40551 2.36542 2.32398 0.015915 0.009265 -0.006074 8.24101 4.76039 2.30953 -0.008221 0.010011 -0.052691 6.85222 7.16575 2.30406 -0.008740 0.005597 -0.046025 5.46866 4.76176 2.30681 -0.004936 0.003322 -0.025290 15.16411 7.16357 2.30746 0.000980 0.001843 -0.026123 9.62478 2.36261 2.31715 0.004903 -0.005720 -0.027618 13.77820 9.56644 2.32156 0.002759 -0.008306 -0.014025 6.85208 2.36448 2.32158 -0.004146 0.007231 -0.010447 16.55347 9.56818 2.31983 0.006867 -0.001994 -0.015733 5.47577 3.16632 4.59148 -0.003134 0.015016 0.043241 4.07714 5.56174 4.55031 -0.000055 0.009205 0.046287 2.70095 3.16121 4.58936 0.031893 0.016743 0.044366 12.39069 5.55724 4.57026 0.028909 -0.000782 0.018091 6.84855 0.76104 4.58482 0.012613 0.000454 0.010030 11.01012 7.96237 4.57698 -0.000864 0.010135 0.024083 4.08104 0.76159 4.58167 0.018630 0.036455 0.027186 13.78248 7.97002 4.56809 0.003620 0.002459 0.018198 9.63260 5.55684 4.56443 0.004252 0.038529 -0.033374 8.24931 3.15128 4.56389 -0.002739 0.024604 -0.050393 6.86086 5.56982 4.53791 0.016463 0.015357 -0.003649 11.02200 3.14911 4.56859 0.020309 -0.005440 -0.011030 8.23702 7.98372 4.55241 0.001841 0.010242 -0.005940 1.31473 0.76620 4.58305 -0.004133 0.024311 0.005020 5.46600 7.98000 4.55605 0.013358 -0.009859 -0.000186 9.62821 0.76267 4.58160 -0.008619 0.007305 0.009839 6.84300 3.96160 6.80734 0.035071 -0.028520 0.075375 5.45656 1.54076 6.89276 0.030266 0.060191 -0.022902 4.04863 3.97319 6.87646 0.060713 0.041907 0.042069 8.24072 1.54745 6.87986 0.004187 0.033814 -0.039416 5.47080 6.39647 6.79494 0.011772 -0.009247 0.012772 15.16553 8.76503 6.88689 -0.004035 0.021218 -0.039376 13.76282 6.37657 6.84481 0.053376 -0.005255 0.005667 12.39240 8.75977 6.88669 0.028202 0.031917 -0.019380 2.69207 1.55558 6.89369 0.007564 0.021151 -0.010617 12.39163 3.95907 6.88737 0.013460 0.011201 -0.045162 11.01386 1.55408 6.89042 -0.011269 0.023252 -0.026038 9.66107 3.95334 6.83800 0.004712 0.043617 -0.080903 9.63041 8.77185 6.88611 -0.013951 -0.006285 -0.045025 8.27460 6.40984 6.80749 -0.025031 -0.048214 0.046693 6.85601 8.77409 6.88335 0.019943 -0.005647 -0.062458 11.01764 6.36284 6.88743 -0.022037 0.022331 -0.060647 8.19591 3.81251 9.25560 0.146030 -0.200882 -0.170059 8.03688 5.32402 8.91812 -0.633167 -0.660993 -0.077986 5.55675 4.74282 9.41452 -0.377986 0.113283 -0.040794 4.63911 5.98821 9.36225 -0.139205 -0.211480 -0.060457 7.50018 4.47008 9.05393 0.058048 0.687226 -0.013723 4.60307 5.00550 9.37268 0.389167 -0.061027 0.209984 8.78323 3.87989 11.23200 -0.137737 0.452526 0.345256 6.59894 5.12487 11.73134 0.337876 0.539212 -0.054337 7.42068 3.94200 11.74429 -0.034443 -1.087683 0.606647 ----------------------------------------------------------------------------------- total drift: 0.000372 -0.001121 0.006007 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8342216276 eV energy without entropy= -454.8345797551 energy(sigma->0) = -454.83434100 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.376 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.202 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 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.204 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.203 7.792 15 0.375 0.215 7.201 7.791 16 0.376 0.214 7.202 7.791 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.838 19 0.366 0.273 7.198 7.837 20 0.366 0.274 7.198 7.838 21 0.365 0.272 7.198 7.836 22 0.366 0.273 7.198 7.837 23 0.366 0.273 7.197 7.836 24 0.366 0.274 7.196 7.835 25 0.366 0.275 7.198 7.839 26 0.366 0.274 7.199 7.839 27 0.366 0.274 7.199 7.839 28 0.365 0.273 7.198 7.837 29 0.366 0.274 7.198 7.838 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.274 7.196 7.835 33 0.367 0.277 7.187 7.832 34 0.366 0.273 7.200 7.839 35 0.366 0.275 7.192 7.833 36 0.365 0.273 7.198 7.836 37 0.364 0.272 7.199 7.835 38 0.364 0.271 7.199 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.836 41 0.367 0.274 7.198 7.840 42 0.367 0.275 7.199 7.841 43 0.368 0.276 7.199 7.843 44 0.367 0.275 7.199 7.840 45 0.367 0.274 7.202 7.842 46 0.366 0.274 7.198 7.838 47 0.367 0.275 7.197 7.839 48 0.365 0.273 7.199 7.838 49 0.360 0.229 7.200 7.788 50 0.374 0.211 7.210 7.794 51 0.361 0.211 7.206 7.778 52 0.375 0.213 7.209 7.797 53 0.376 0.218 7.218 7.812 54 0.375 0.215 7.203 7.793 55 0.377 0.217 7.206 7.801 56 0.376 0.216 7.200 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.216 7.202 7.794 59 0.376 0.215 7.202 7.793 60 0.377 0.217 7.218 7.812 61 0.377 0.218 7.199 7.794 62 0.383 0.222 7.219 7.825 63 0.376 0.216 7.202 7.794 64 0.376 0.216 7.202 7.794 65 1.165 0.647 0.361 2.173 66 1.114 0.597 0.323 2.035 67 1.159 0.638 0.342 2.140 68 1.170 0.622 0.346 2.138 69 0.148 0.639 0.000 0.787 70 0.148 0.636 0.000 0.784 71 0.155 0.623 0.000 0.778 72 0.156 0.622 0.000 0.778 73 0.522 0.695 0.114 1.331 -------------------------------------------------- tot 29.44 21.37 462.35 513.15 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): 6701.194 User time (sec): 5513.173 System time (sec): 1188.021 Elapsed time (sec): 6704.946 Maximum memory used (kb): 213652. Average memory used (kb): N/A Minor page faults: 580536 Major page faults: 9 Voluntary context switches: 3538