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 2024.09.22 08:01:58 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 2.79 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 18 2.79 20 2.80 24 2.80 6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 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 20 2.77 44 2.77 29 2.77 19 2.77 24 2.77 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 17 2.77 21 2.77 38 2.77 23 2.77 18 2.77 26 2.77 25 2.78 1 2.79 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 2.75 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 2 2.80 4 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 2.77 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 2.77 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 2.77 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 31 2.77 48 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 29 2.77 48 2.77 26 2.77 46 2.77 30 2.78 24 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 35 2.77 43 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 34 2.77 46 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 34 2.77 38 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 38 2.77 33 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- 17 2.77 19 2.77 21 2.77 37 2.77 41 2.77 39 2.77 40 2.77 45 2.77 36 2.77 56 2.81 61 2.81 64 2.81 39 0.328 0.079 0.158- 45 2.76 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 2.78 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 25 2.77 49 2.77 37 2.77 44 2.77 33 2.77 41 2.78 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 0.831 0.157- 23 2.75 62 2.75 46 2.75 39 2.76 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 0.078 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 2.77 43 2.78 52 2.79 50 2.79 51 2.80 53 2.80 60 2.82 62 2.83 50 0.412 0.161 0.237- 61 2.74 56 2.76 57 2.77 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 2.76 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 55 2.79 49 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 2.79 34 2.81 56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.76 64 2.76 52 2.76 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 2.77 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 2.76 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 0.665 0.412 0.235- 58 2.73 59 2.76 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 2.73 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 0.667 0.234- 66 2.39 61 2.73 64 2.74 45 2.75 41 2.76 63 2.76 43 2.80 53 2.80 60 2.82 49 2.83 63 0.162 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 0.396 0.319- 69 0.99 66 1.56 66 0.447 0.554 0.307- 69 0.99 65 1.56 62 2.39 49 2.77 67 0.254 0.494 0.324- 70 0.98 68 1.54 68 0.107 0.623 0.322- 70 0.98 67 1.54 53 2.73 69 0.443 0.467 0.312- 65 0.99 66 0.99 70 0.155 0.521 0.323- 68 0.98 67 0.98 71 0.590 0.404 0.387- 72 0.328 0.535 0.404- 73 0.465 0.410 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) 0.661170100 0.663295900 0.000691540 0.411315750 0.913270710 0.000420270 0.411445740 0.663407560 0.000715700 0.161207540 0.913368510 0.000659320 0.911361240 0.413135080 0.000779600 0.911637070 0.163045290 0.001000210 0.661485470 0.413197740 0.000751130 0.161556080 0.163416100 0.000846750 0.911194100 0.913271110 0.000759780 0.910982440 0.663265550 0.000577710 0.661292780 0.913096360 0.000641720 0.161176800 0.663386510 0.000538160 0.661527930 0.162850680 0.000857960 0.411559650 0.412987840 0.000585450 0.411259870 0.163057800 0.000945370 0.161381030 0.412938000 0.000829420 0.744763560 0.746171800 0.079700710 0.745005050 0.496164260 0.079717440 0.495074160 0.746395740 0.079680400 0.994995080 0.496095460 0.079674370 0.495062440 0.996116030 0.079779610 0.245661630 0.246703210 0.080419640 0.245162630 0.996632830 0.079543440 0.995763900 0.246377070 0.079981670 0.495404240 0.495821590 0.079472450 0.244891190 0.746327380 0.079289710 0.245283880 0.495954870 0.079388070 0.994720350 0.746100070 0.079412150 0.745105430 0.246071400 0.079742180 0.744595740 0.996344750 0.079896320 0.494908080 0.246278400 0.079898010 0.994823430 0.996528840 0.079838600 0.328997770 0.329785490 0.158043840 0.078129710 0.579268890 0.156651530 0.079024040 0.329267350 0.157976400 0.828247500 0.578795880 0.157311860 0.578118640 0.079268820 0.157803700 0.578441440 0.829298000 0.157543880 0.328445880 0.079365520 0.157703330 0.828110980 0.830079790 0.157238210 0.579433490 0.578803480 0.157095580 0.579941300 0.328248000 0.157064690 0.328792090 0.580116760 0.156204920 0.830175470 0.327989690 0.157243970 0.327222430 0.831492720 0.156697730 0.078669500 0.079828020 0.157741210 0.077501140 0.831083870 0.156825880 0.828713620 0.079444360 0.157697180 0.411031310 0.412544290 0.234362560 0.411955170 0.160539220 0.237228920 0.158366140 0.413816610 0.236707170 0.662701530 0.161210020 0.236788920 0.160395280 0.666148840 0.233921740 0.911435340 0.912902090 0.237025850 0.909380800 0.664101380 0.235606560 0.661613270 0.912367700 0.237026620 0.161823240 0.162022050 0.237264860 0.911527640 0.412348890 0.237038080 0.912466420 0.161887900 0.237152960 0.665482380 0.411799690 0.235348420 0.411845150 0.913555590 0.236996280 0.412573170 0.667471190 0.234361850 0.161528260 0.913797550 0.236895960 0.662373500 0.662711910 0.237036650 0.540850750 0.396357590 0.318591490 0.447169890 0.553521920 0.306970150 0.253790820 0.493952250 0.324058740 0.106711810 0.623050590 0.322249380 0.443185380 0.467061660 0.311996000 0.154861060 0.521296800 0.322589970 0.589650350 0.404325050 0.386695080 0.327719060 0.534523050 0.403682740 0.464987030 0.409794530 0.404305700 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) 0.66117010 0.66329590 0.00069154 0.41131575 0.91327071 0.00042027 0.41144574 0.66340756 0.00071570 0.16120754 0.91336851 0.00065932 0.91136124 0.41313508 0.00077960 0.91163707 0.16304529 0.00100021 0.66148547 0.41319774 0.00075113 0.16155608 0.16341610 0.00084675 0.91119410 0.91327111 0.00075978 0.91098244 0.66326555 0.00057771 0.66129278 0.91309636 0.00064172 0.16117680 0.66338651 0.00053816 0.66152793 0.16285068 0.00085796 0.41155965 0.41298784 0.00058545 0.41125987 0.16305780 0.00094537 0.16138103 0.41293800 0.00082942 0.74476356 0.74617180 0.07970071 0.74500505 0.49616426 0.07971744 0.49507416 0.74639574 0.07968040 0.99499508 0.49609546 0.07967437 0.49506244 0.99611603 0.07977961 0.24566163 0.24670321 0.08041964 0.24516263 0.99663283 0.07954344 0.99576390 0.24637707 0.07998167 0.49540424 0.49582159 0.07947245 0.24489119 0.74632738 0.07928971 0.24528388 0.49595487 0.07938807 0.99472035 0.74610007 0.07941215 0.74510543 0.24607140 0.07974218 0.74459574 0.99634475 0.07989632 0.49490808 0.24627840 0.07989801 0.99482343 0.99652884 0.07983860 0.32899777 0.32978549 0.15804384 0.07812971 0.57926889 0.15665153 0.07902404 0.32926735 0.15797640 0.82824750 0.57879588 0.15731186 0.57811864 0.07926882 0.15780370 0.57844144 0.82929800 0.15754388 0.32844588 0.07936552 0.15770333 0.82811098 0.83007979 0.15723821 0.57943349 0.57880348 0.15709558 0.57994130 0.32824800 0.15706469 0.32879209 0.58011676 0.15620492 0.83017547 0.32798969 0.15724397 0.32722243 0.83149272 0.15669773 0.07866950 0.07982802 0.15774121 0.07750114 0.83108387 0.15682588 0.82871362 0.07944436 0.15769718 0.41103131 0.41254429 0.23436256 0.41195517 0.16053922 0.23722892 0.15836614 0.41381661 0.23670717 0.66270153 0.16121002 0.23678892 0.16039528 0.66614884 0.23392174 0.91143534 0.91290209 0.23702585 0.90938080 0.66410138 0.23560656 0.66161327 0.91236770 0.23702662 0.16182324 0.16202205 0.23726486 0.91152764 0.41234889 0.23703808 0.91246642 0.16188790 0.23715296 0.66548238 0.41179969 0.23534842 0.41184515 0.91355559 0.23699628 0.41257317 0.66747119 0.23436185 0.16152826 0.91379755 0.23689596 0.66237350 0.66271191 0.23703665 0.54085075 0.39635759 0.31859149 0.44716989 0.55352192 0.30697015 0.25379082 0.49395225 0.32405874 0.10671181 0.62305059 0.32224938 0.44318538 0.46706166 0.31199600 0.15486106 0.52129680 0.32258997 0.58965035 0.40432505 0.38669508 0.32771906 0.53452305 0.40368274 0.46498703 0.40979453 0.40430570 position of ions in cartesian coordinates (Angst): 11.00727355 6.36865983 0.02009090 9.62288625 8.76880211 0.01220986 8.23922371 6.36973194 0.02079281 6.85050387 8.76974114 0.01915484 12.39436367 3.96673157 0.02264926 11.01106168 1.56548531 0.02905851 9.62436353 3.96733321 0.02182214 2.69704487 1.56904566 0.02460013 15.16498938 8.76880595 0.02207344 13.77674956 6.36836843 0.01678387 12.39338990 8.76712808 0.01864351 5.46440049 6.36952983 0.01563485 8.23704803 1.56361676 0.02492581 6.85229757 3.96531784 0.01700873 5.46349941 1.56560543 0.02746528 4.07831613 3.96483930 0.02409665 12.39348418 7.16439582 2.31549782 11.01025741 4.76393928 2.31598387 9.62644435 7.16654599 2.31490777 13.78149030 4.76327870 2.31473258 11.01062620 9.56424448 2.31779006 4.09121251 2.36872989 2.33638447 8.24287704 9.56920655 2.31092875 12.40571287 2.36559845 2.32366039 8.24105880 4.76064912 2.30886632 6.85231202 7.16588962 2.30355728 5.46873839 4.76192882 2.30641487 15.16433230 7.16370710 2.30711446 9.62499320 2.36266354 2.31670262 13.77844466 9.56644054 2.32118076 6.85222788 2.36465106 2.32122986 16.55371435 9.56820809 2.31950386 5.47571431 3.16644744 4.59155467 4.07736400 5.56187143 4.55110470 2.70140846 3.16147250 4.58959537 12.39122227 5.55732980 4.57028888 6.84896582 0.76110247 4.58457802 11.01029347 7.96253507 4.57702962 4.08140513 0.76203094 4.58166203 13.78268833 7.97004145 4.56814917 9.63268854 5.55740277 4.56400543 8.24937695 3.15168517 4.56310800 6.86113268 5.57001228 4.53812961 11.02226606 3.14920500 4.56831651 8.23721993 7.98360775 4.55244693 1.31472341 0.76647165 4.58276254 5.46631870 7.97968216 4.55616999 9.62826022 0.76278793 4.58148336 6.84398112 3.96105908 6.80879752 5.45724651 1.54142319 6.89207219 4.04976088 3.97327531 6.87691410 8.24096470 1.54786390 6.87928913 5.47104869 6.39605244 6.79599064 15.16561834 8.76526279 6.88617252 13.76362572 6.37639368 6.84493872 12.39290385 8.76013183 6.88619489 2.69227900 1.55566064 6.89311634 12.39185033 3.95918294 6.88652783 11.01384067 1.55437259 6.88986537 9.66092685 3.95390978 6.83743913 9.63033487 8.77153740 6.88531344 8.27424994 6.40874903 6.80877689 6.85643802 8.77386058 6.88239890 11.01737821 6.36305263 6.88648628 8.19354603 3.80564189 9.25585105 8.02614828 5.31466095 8.91822310 5.55195256 4.74270059 9.41468785 4.63695250 5.98224302 9.36212158 7.50268434 4.48450960 9.06423616 4.60671140 5.00525028 9.37201654 8.77874949 3.88214175 11.23442457 6.59648968 5.13224261 11.72795706 7.42693960 3.93465716 11.74605555 -------------------------------------------------------------------------------------------------------- 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 4638 (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) : 0.4224176E+04 (-0.2538527E+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] -14396.770832 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 = 1353.65741899 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -403278.33585857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68331613 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00220415 eigenvalues EBANDS = 2467.08078954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.17566369 eV energy without entropy = 4224.17786784 energy(sigma->0) = 4224.17639841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4328776E+04 (-0.3926518E+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] -14396.770832 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 = 1353.65741899 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -403278.33585857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68331613 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00435444 eigenvalues EBANDS = -1861.70127961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.59984686 eV energy without entropy = -104.60420130 energy(sigma->0) = -104.60129834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3223817E+03 (-0.3011210E+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] -14396.770832 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 = 1353.65741899 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -403278.33585857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68331613 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01122016 eigenvalues EBANDS = -2184.08983810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.98153963 eV energy without entropy = -426.99275979 energy(sigma->0) = -426.98527968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10776 total energy-change (2. order) :-0.8485904E+01 (-0.8386752E+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] -14396.770832 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 = 1353.65741899 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -403278.33585857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68331613 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01342637 eigenvalues EBANDS = -2192.57794800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.46744332 eV energy without entropy = -435.48086969 energy(sigma->0) = -435.47191878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.2957753E+00 (-0.2950461E+00) number of electron 674.0000009 magnetization 69.8763986 augmentation part 188.3501711 magnetization 53.5957004 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14396.770832 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) = 0.99660E+01 rms(broyden)= 0.99656E+01 rms(prec ) = 0.10041E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741899 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -403278.33585857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68331613 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01342675 eigenvalues EBANDS = -2192.87372369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.76321863 eV energy without entropy = -435.77664538 energy(sigma->0) = -435.76769421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9699 total energy-change (2. order) : 0.4680279E+02 (-0.1107391E+02) number of electron 674.0000009 magnetization 67.1581158 augmentation part 199.3477993 magnetization 50.4209360 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.815005 electrons x Angstroem Tr[quadrupol] -14383.198871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019432 eV added-field ion interaction 6.832955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72872E+01 rms(broyden)= 0.72866E+01 rms(prec ) = 0.78102E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9027 0.9027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.46579397 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402436.47074569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00115959 PAW double counting = 52086.93484185 -50378.89508011 entropy T*S EENTRO = 0.01390305 eigenvalues EBANDS = -2909.25057997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.96042926 eV energy without entropy = -388.97433231 energy(sigma->0) = -388.96506361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11313 total energy-change (2. order) :-0.4094790E+03 (-0.4332452E+02) number of electron 674.0000008 magnetization 65.6318718 augmentation part 181.7494598 magnetization 46.5532147 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.420228 electrons x Angstroem Tr[quadrupol] -14391.065962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.205865 eV added-field ion interaction -322.003403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14821E+02 rms(broyden)= 0.14820E+02 rms(prec ) = 0.19945E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6045 1.0599 0.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1030.44300207 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -403250.63297540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.24097809 PAW double counting = 56002.80748505 -54327.63490963 entropy T*S EENTRO = -0.00715787 eigenvalues EBANDS = -2133.89617565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -798.43947529 eV energy without entropy = -798.43231742 energy(sigma->0) = -798.43708933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10028 total energy-change (2. order) : 0.3001936E+03 (-0.1146766E+02) number of electron 674.0000009 magnetization 62.8095058 augmentation part 195.8510400 magnetization 50.6067671 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.356006 electrons x Angstroem Tr[quadrupol] -14399.112379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.162387 eV added-field ion interaction 104.105503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91395E+01 rms(broyden)= 0.91392E+01 rms(prec ) = 0.10292E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6268 1.3952 0.3236 0.1615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1457.59538671 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402992.25177718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.90394339 PAW double counting = 57953.04102526 -56302.34678288 entropy T*S EENTRO = -0.01328522 eigenvalues EBANDS = -2494.41462977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.24584164 eV energy without entropy = -498.23255641 energy(sigma->0) = -498.24141323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10161 total energy-change (2. order) : 0.7924687E+02 (-0.6642901E+01) number of electron 674.0000009 magnetization 60.1652755 augmentation part 200.2307834 magnetization 50.0683922 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.339384 electrons x Angstroem Tr[quadrupol] -14376.302384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003370 eV added-field ion interaction -11.958694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57783E+01 rms(broyden)= 0.57780E+01 rms(prec ) = 0.77286E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7120 1.7002 0.6481 0.3782 0.1214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.69020721 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402366.37248975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.78043662 PAW double counting = 60725.86345279 -59105.06321208 entropy T*S EENTRO = -0.02172880 eigenvalues EBANDS = -2900.11591207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.99896803 eV energy without entropy = -418.97723923 energy(sigma->0) = -418.99172509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10289 total energy-change (2. order) : 0.3244696E+02 (-0.4065741E+01) number of electron 674.0000009 magnetization 58.4003817 augmentation part 200.0903388 magnetization 43.5577299 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.247588 electrons x Angstroem Tr[quadrupol] -14404.282218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.147785 eV added-field ion interaction -59.079240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40636E+01 rms(broyden)= 0.40632E+01 rms(prec ) = 0.58134E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6957 1.8285 0.5841 0.5841 0.3572 0.1247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.42524580 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -403005.16990399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.00990621 PAW double counting = 61225.71762411 -59598.07693292 entropy T*S EENTRO = -0.00349813 eigenvalues EBANDS = -2192.69472513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.55200600 eV energy without entropy = -386.54850787 energy(sigma->0) = -386.55083996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10341 total energy-change (2. order) : 0.7508249E+00 (-0.2333983E+01) number of electron 674.0000010 magnetization 56.7572660 augmentation part 199.5192004 magnetization 40.6375245 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.631603 electrons x Angstroem Tr[quadrupol] -14415.145287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011670 eV added-field ion interaction -26.024375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45024E+01 rms(broyden)= 0.45022E+01 rms(prec ) = 0.56940E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6718 2.1037 0.6996 0.4361 0.4361 0.1260 0.2295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.61622569 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -403219.30170547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.68699244 PAW double counting = 61703.94811413 -60077.91422219 entropy T*S EENTRO = -0.01001674 eigenvalues EBANDS = -2010.06684704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.80118112 eV energy without entropy = -385.79116438 energy(sigma->0) = -385.79784221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9990 total energy-change (2. order) : 0.1048341E+02 (-0.7561195E+00) number of electron 674.0000010 magnetization 55.7454134 augmentation part 200.5406382 magnetization 39.4523204 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.078486 electrons x Angstroem Tr[quadrupol] -14407.662259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000180 eV added-field ion interaction 3.468084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29751E+01 rms(broyden)= 0.29744E+01 rms(prec ) = 0.37988E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6392 2.0670 0.5667 0.5667 0.4438 0.4438 0.1255 0.2612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.12017442 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -403034.72390810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21926424 PAW double counting = 62389.28484202 -60771.78293890 entropy T*S EENTRO = 0.00401195 eigenvalues EBANDS = -2203.67949455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.31777087 eV energy without entropy = -375.32178282 energy(sigma->0) = -375.31910818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10167 total energy-change (2. order) : 0.8770728E+00 (-0.3337181E+00) number of electron 674.0000010 magnetization 55.0710996 augmentation part 200.9310626 magnetization 39.2704807 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.305998 electrons x Angstroem Tr[quadrupol] -14402.327066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002739 eV added-field ion interaction 11.695249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23502E+01 rms(broyden)= 0.23501E+01 rms(prec ) = 0.30082E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6082 2.0772 0.5373 0.5373 0.5888 0.1256 0.3789 0.3789 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.34478022 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402913.96655207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.43578763 PAW double counting = 62273.47944055 -60655.54659608 entropy T*S EENTRO = -0.00150359 eigenvalues EBANDS = -2330.42633278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.44069807 eV energy without entropy = -374.43919448 energy(sigma->0) = -374.44019688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10134 total energy-change (2. order) : 0.1308139E+01 (-0.1371649E+00) number of electron 674.0000010 magnetization 53.5799088 augmentation part 201.0091202 magnetization 37.8734305 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.356317 electrons x Angstroem Tr[quadrupol] -14399.233307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003714 eV added-field ion interaction 15.744675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15516E+01 rms(broyden)= 0.15516E+01 rms(prec ) = 0.18495E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6266 2.1134 0.7504 0.7504 0.5784 0.4347 0.4347 0.1256 0.2597 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.39323140 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402850.53961053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.92891784 PAW double counting = 62273.27216871 -60655.38223785 entropy T*S EENTRO = -0.01204068 eigenvalues EBANDS = -2395.03326615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.13255922 eV energy without entropy = -373.12051854 energy(sigma->0) = -373.12854566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10451 total energy-change (2. order) :-0.3681290E+01 (-0.1344978E+00) number of electron 674.0000009 magnetization 51.6116450 augmentation part 201.1333729 magnetization 36.0245201 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.466096 electrons x Angstroem Tr[quadrupol] -14393.337762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006355 eV added-field ion interaction 15.032904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12563E+01 rms(broyden)= 0.12562E+01 rms(prec ) = 0.13672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6323 2.0875 0.9272 0.9272 0.5292 0.5292 0.3770 0.3770 0.1256 0.2291 0.2138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.67881980 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402745.05036813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.37932983 PAW double counting = 62355.26322734 -60738.13274407 entropy T*S EENTRO = -0.00633102 eigenvalues EBANDS = -2499.18606133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.81384952 eV energy without entropy = -376.80751849 energy(sigma->0) = -376.81173918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10478 total energy-change (2. order) :-0.5576632E+01 (-0.1237427E+00) number of electron 674.0000009 magnetization 48.7242301 augmentation part 201.0399741 magnetization 33.4148600 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.564053 electrons x Angstroem Tr[quadrupol] -14391.233022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009308 eV added-field ion interaction 16.509405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13603E+01 rms(broyden)= 0.13602E+01 rms(prec ) = 0.16386E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6584 1.9318 1.1647 1.1647 0.6426 0.6426 0.3902 0.3902 0.1256 0.3318 0.2694 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.15236777 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402714.73104525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.06708967 PAW double counting = 62341.89624947 -60723.43608576 entropy T*S EENTRO = -0.00932180 eigenvalues EBANDS = -2534.57001348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.39048132 eV energy without entropy = -382.38115953 energy(sigma->0) = -382.38737406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11324 total energy-change (2. order) :-0.5591568E+01 (-0.2219319E+00) number of electron 674.0000009 magnetization 46.4385276 augmentation part 200.5722560 magnetization 31.7430212 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.609556 electrons x Angstroem Tr[quadrupol] -14392.453808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010870 eV added-field ion interaction 34.209361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10348E+01 rms(broyden)= 0.10348E+01 rms(prec ) = 0.11677E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6731 1.8119 1.8119 0.9644 0.6744 0.6744 0.5880 0.3725 0.3725 0.1256 0.2671 0.2287 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.85076175 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402752.48594149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.52212213 PAW double counting = 62251.84050516 -60630.29097118 entropy T*S EENTRO = -0.00278342 eigenvalues EBANDS = -2519.65602039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.98204940 eV energy without entropy = -387.97926598 energy(sigma->0) = -387.98112159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10584 total energy-change (2. order) :-0.3221061E+01 (-0.9405428E-01) number of electron 674.0000009 magnetization 44.5417966 augmentation part 200.4124145 magnetization 30.2183127 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.674877 electrons x Angstroem Tr[quadrupol] -14392.872553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013324 eV added-field ion interaction 41.902408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67594E+00 rms(broyden)= 0.67592E+00 rms(prec ) = 0.71797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6749 1.9407 1.9407 0.9315 0.6616 0.6616 0.6787 0.3984 0.3984 0.3587 0.1256 0.2461 0.2461 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.54135479 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402765.23656803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12542838 PAW double counting = 62227.14769470 -60604.65551084 entropy T*S EENTRO = -0.01132383 eigenvalues EBANDS = -2516.35446316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.20310994 eV energy without entropy = -391.19178611 energy(sigma->0) = -391.19933533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10306 total energy-change (2. order) :-0.2841038E+01 (-0.4160625E-01) number of electron 674.0000009 magnetization 41.7580876 augmentation part 200.4375972 magnetization 28.0263642 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.712577 electrons x Angstroem Tr[quadrupol] -14392.324994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014855 eV added-field ion interaction 46.369242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64796E+00 rms(broyden)= 0.64795E+00 rms(prec ) = 0.71806E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7005 2.1167 2.1167 0.6951 0.6951 0.7678 0.7678 0.7263 0.4052 0.4052 0.1256 0.3148 0.2574 0.2282 0.1853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.00665839 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402750.96938464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.87761950 PAW double counting = 62233.42633543 -60611.29708148 entropy T*S EENTRO = -0.01486342 eigenvalues EBANDS = -2535.31371007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.04414823 eV energy without entropy = -394.02928481 energy(sigma->0) = -394.03919376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11439 total energy-change (2. order) :-0.3194967E+01 (-0.8806573E-01) number of electron 674.0000009 magnetization 38.3840238 augmentation part 200.4613518 magnetization 25.7029808 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.712420 electrons x Angstroem Tr[quadrupol] -14392.018631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014848 eV added-field ion interaction 48.484554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69302E+00 rms(broyden)= 0.69301E+00 rms(prec ) = 0.78859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7222 2.2922 2.2922 1.0007 1.0007 0.6864 0.6864 0.6427 0.3945 0.3945 0.3763 0.1256 0.2791 0.2515 0.2247 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.12197655 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402742.56843787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.65451817 PAW double counting = 62199.53226657 -60577.54408562 entropy T*S EENTRO = -0.01675839 eigenvalues EBANDS = -2546.65887254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.23911507 eV energy without entropy = -397.22235668 energy(sigma->0) = -397.23352894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11949 total energy-change (2. order) :-0.2869762E+01 (-0.1097985E+00) number of electron 674.0000009 magnetization 35.0126371 augmentation part 200.4377074 magnetization 23.5946254 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.694462 electrons x Angstroem Tr[quadrupol] -14392.159949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014109 eV added-field ion interaction 43.118421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64066E+00 rms(broyden)= 0.64065E+00 rms(prec ) = 0.71524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7489 2.4827 2.4827 1.2016 1.2016 0.6676 0.6676 0.5866 0.5866 0.3869 0.3869 0.1256 0.3269 0.2531 0.2335 0.1852 0.2072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.75658317 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402750.71482485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.68287876 PAW double counting = 62133.10446225 -60510.91138561 entropy T*S EENTRO = -0.01889718 eigenvalues EBANDS = -2534.24797177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.10887718 eV energy without entropy = -400.08998000 energy(sigma->0) = -400.10257812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11884 total energy-change (2. order) :-0.2839191E+01 (-0.9607759E-01) number of electron 674.0000009 magnetization 29.6794372 augmentation part 200.3303432 magnetization 19.4121021 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.609488 electrons x Angstroem Tr[quadrupol] -14392.582357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010867 eV added-field ion interaction 26.931632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54189E+00 rms(broyden)= 0.54188E+00 rms(prec ) = 0.60054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8379 3.9238 2.3177 1.3934 1.3934 0.6713 0.6713 0.6790 0.6790 0.3937 0.3937 0.4350 0.1256 0.2972 0.2569 0.2306 0.1854 0.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.57303586 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402773.89964508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.57862249 PAW double counting = 62056.41370118 -60433.79757454 entropy T*S EENTRO = -0.01362957 eigenvalues EBANDS = -2496.04285632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.94806793 eV energy without entropy = -402.93443837 energy(sigma->0) = -402.94352475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12852 total energy-change (2. order) :-0.4104403E+01 (-0.1860022E+00) number of electron 674.0000009 magnetization 26.2122994 augmentation part 200.1144727 magnetization 18.1508546 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.355977 electrons x Angstroem Tr[quadrupol] -14394.585293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003707 eV added-field ion interaction 15.729643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68494E+00 rms(broyden)= 0.68493E+00 rms(prec ) = 0.80922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8674 4.7104 2.4354 1.4519 1.4519 0.6787 0.6787 0.6787 0.6787 0.5287 0.3923 0.3923 0.1256 0.3017 0.2636 0.2350 0.2282 0.1852 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.37820702 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402819.71912244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.57973787 PAW double counting = 61945.61611268 -60322.52831458 entropy T*S EENTRO = -0.02494481 eigenvalues EBANDS = -2440.59442479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.05247101 eV energy without entropy = -407.02752620 energy(sigma->0) = -407.04415607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11898 total energy-change (2. order) :-0.1722751E+01 (-0.7229491E-01) number of electron 674.0000009 magnetization 25.5127654 augmentation part 199.9877238 magnetization 19.1378724 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.130559 electrons x Angstroem Tr[quadrupol] -14396.523722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000499 eV added-field ion interaction 4.989956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71687E+00 rms(broyden)= 0.71686E+00 rms(prec ) = 0.86379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8220 4.6704 2.4007 1.4415 1.4415 0.6774 0.6774 0.6828 0.6828 0.5264 0.3924 0.3924 0.1256 0.3039 0.2635 0.2405 0.2292 0.1853 0.1956 0.0887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.64172804 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402858.51837845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.34385560 PAW double counting = 61856.09476975 -60232.61936324 entropy T*S EENTRO = -0.02232335 eigenvalues EBANDS = -2391.93578856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.77522217 eV energy without entropy = -408.75289882 energy(sigma->0) = -408.76778105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10521 total energy-change (2. order) :-0.3266136E-01 (-0.5319027E-02) number of electron 674.0000009 magnetization 25.5419796 augmentation part 199.9680902 magnetization 19.4778574 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.076379 electrons x Angstroem Tr[quadrupol] -14397.092502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction 2.691315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69184E+00 rms(broyden)= 0.69184E+00 rms(prec ) = 0.83301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8027 4.6560 2.3846 1.4335 1.4335 0.6778 0.6778 0.6878 0.6878 0.3987 0.5400 0.3922 0.3922 0.3052 0.1256 0.2677 0.2447 0.2297 0.1852 0.1963 0.1371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.34341479 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402868.21847148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.36944162 PAW double counting = 61835.03823187 -60211.47204312 entropy T*S EENTRO = -0.02141410 eigenvalues EBANDS = -2380.08732115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.80788352 eV energy without entropy = -408.78646942 energy(sigma->0) = -408.80074549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11274 total energy-change (2. order) : 0.5511016E-01 (-0.1209783E-02) number of electron 674.0000009 magnetization 25.5565882 augmentation part 199.9664110 magnetization 19.4836370 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.078257 electrons x Angstroem Tr[quadrupol] -14397.065027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction 2.757485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69175E+00 rms(broyden)= 0.69175E+00 rms(prec ) = 0.83370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7748 4.6810 2.3910 1.4290 1.4290 0.6775 0.6775 0.4925 0.6927 0.6927 0.5397 0.3922 0.3922 0.1256 0.3057 0.2671 0.2442 0.2298 0.1853 0.1962 0.1154 0.1154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.40957715 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402867.81464723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.42430419 PAW double counting = 61835.75141171 -60212.18802874 entropy T*S EENTRO = -0.02144679 eigenvalues EBANDS = -2380.55422172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.75277337 eV energy without entropy = -408.73132658 energy(sigma->0) = -408.74562444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11714 total energy-change (2. order) : 0.2448877E-01 (-0.2089071E-03) number of electron 674.0000009 magnetization 25.4709646 augmentation part 199.9679161 magnetization 19.3920761 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.080129 electrons x Angstroem Tr[quadrupol] -14397.041508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000188 eV added-field ion interaction 2.823446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69251E+00 rms(broyden)= 0.69251E+00 rms(prec ) = 0.83460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7620 4.7184 2.3789 1.4282 1.4282 0.6774 0.6774 0.6913 0.6913 0.4176 0.4176 0.5486 0.3920 0.3920 0.1256 0.3067 0.2683 0.2456 0.2301 0.1853 0.1963 0.1740 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.47552930 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402867.18258207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.44415508 PAW double counting = 61835.14138381 -60211.57530309 entropy T*S EENTRO = -0.02146052 eigenvalues EBANDS = -2381.25028516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.72828460 eV energy without entropy = -408.70682408 energy(sigma->0) = -408.72113109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10520 total energy-change (2. order) : 0.7379954E-02 (-0.3174842E-03) number of electron 674.0000009 magnetization 24.2689567 augmentation part 199.9558319 magnetization 18.1879655 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.063925 electrons x Angstroem Tr[quadrupol] -14397.171098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000120 eV added-field ion interaction 2.252482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69184E+00 rms(broyden)= 0.69184E+00 rms(prec ) = 0.83786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7773 4.7720 2.3613 1.4221 1.4221 0.8018 0.8018 0.6770 0.6770 0.6914 0.6914 0.5477 0.3922 0.3922 0.1256 0.3063 0.2480 0.2480 0.2640 0.2415 0.2289 0.1944 0.1854 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.90463360 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402872.01310002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.48110266 PAW double counting = 61843.74320393 -60220.21380430 entropy T*S EENTRO = -0.02102647 eigenvalues EBANDS = -2375.84219209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.72090464 eV energy without entropy = -408.69987817 energy(sigma->0) = -408.71389582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15744 total energy-change (2. order) :-0.9744565E-01 (-0.6342062E-02) number of electron 674.0000009 magnetization 23.4434842 augmentation part 199.8863253 magnetization 17.7297278 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.035065 electrons x Angstroem Tr[quadrupol] -14398.482078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction -2.700252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65918E+00 rms(broyden)= 0.65918E+00 rms(prec ) = 0.79422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7599 4.7782 2.3590 1.4218 1.4218 0.8937 0.8937 0.6769 0.6769 0.6926 0.6926 0.5461 0.3922 0.3922 0.2501 0.2501 0.3066 0.1256 0.2665 0.2443 0.2299 0.1853 0.1963 0.1730 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.95198282 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402907.78053980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.47116616 PAW double counting = 61862.11070620 -60238.75357265 entropy T*S EENTRO = -0.01943447 eigenvalues EBANDS = -2335.03893661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.81835030 eV energy without entropy = -408.79891582 energy(sigma->0) = -408.81187214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14275 total energy-change (2. order) :-0.7233714E-01 (-0.2322522E-02) number of electron 674.0000009 magnetization 22.1374481 augmentation part 199.8535776 magnetization 16.7098146 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.088918 electrons x Angstroem Tr[quadrupol] -14399.076735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000231 eV added-field ion interaction -8.704431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65615E+00 rms(broyden)= 0.65615E+00 rms(prec ) = 0.78815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7753 4.7968 2.3587 1.4235 1.4235 1.1841 1.1841 0.6769 0.6769 0.6965 0.6965 0.5416 0.3786 0.3786 0.3920 0.3920 0.1256 0.3075 0.2698 0.2184 0.2184 0.2459 0.2302 0.1952 0.1854 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.94760893 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402928.87087262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.42863945 PAW double counting = 61869.93246306 -60246.71379427 entropy T*S EENTRO = -0.01582728 eigenvalues EBANDS = -2307.83918275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.89068743 eV energy without entropy = -408.87486016 energy(sigma->0) = -408.88541167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14753 total energy-change (2. order) :-0.2110444E+00 (-0.2952095E-02) number of electron 674.0000009 magnetization 22.1442260 augmentation part 199.3476321 magnetization 16.5913769 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.229662 electrons x Angstroem Tr[quadrupol] -14400.058955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001543 eV added-field ion interaction -14.944721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94816E+00 rms(broyden)= 0.94709E+00 rms(prec ) = 0.11651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7507 4.7812 2.3695 1.4197 1.4197 1.2258 1.2258 0.6766 0.6766 0.6973 0.6973 0.5418 0.3869 0.3869 0.3920 0.3920 0.1256 0.3066 0.2703 0.2200 0.2200 0.2448 0.2303 0.1951 0.1854 0.1874 0.0421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.70600673 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402955.38481655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.43791791 PAW double counting = 61869.44967868 -60246.40823380 entropy T*S EENTRO = -0.01626443 eigenvalues EBANDS = -2275.12629841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.10173181 eV energy without entropy = -409.08546738 energy(sigma->0) = -409.09631034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13003 total energy-change (2. order) : 0.1103142E+01 (-0.2364068E-02) number of electron 674.0000009 magnetization 21.5303691 augmentation part 199.6024269 magnetization 15.9378290 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.172476 electrons x Angstroem Tr[quadrupol] -14399.544243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000870 eV added-field ion interaction -15.854864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79750E+00 rms(broyden)= 0.79743E+00 rms(prec ) = 0.97272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7729 5.0159 2.2680 1.5407 1.5407 1.4290 1.4290 0.6763 0.6763 0.7183 0.7183 0.4628 0.4628 0.5247 0.3924 0.3924 0.3140 0.1256 0.2339 0.2339 0.2687 0.2487 0.2312 0.2044 0.2044 0.1853 0.1964 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.79653625 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402945.91551365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.42407708 PAW double counting = 61855.76554618 -60232.66697063 entropy T*S EENTRO = -0.02225253 eigenvalues EBANDS = -2283.62029027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.99858951 eV energy without entropy = -407.97633699 energy(sigma->0) = -407.99117200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14042 total energy-change (2. order) :-0.7389703E+00 (-0.5557043E-02) number of electron 674.0000009 magnetization 21.0370494 augmentation part 199.4324386 magnetization 15.4870494 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.212410 electrons x Angstroem Tr[quadrupol] -14399.898247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001320 eV added-field ion interaction -22.694578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92818E+00 rms(broyden)= 0.92807E+00 rms(prec ) = 0.11484E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7984 5.2525 2.2031 1.4228 1.4228 1.4108 1.4108 1.3277 0.7494 0.7494 0.6722 0.6722 0.5415 0.5415 0.5046 0.3922 0.3922 0.3314 0.2871 0.2871 0.1256 0.2497 0.2497 0.2281 0.1853 0.1957 0.2016 0.2016 0.1478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.95637300 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402962.34787502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.98945672 PAW double counting = 61881.69892672 -60258.83135130 entropy T*S EENTRO = -0.00882339 eigenvalues EBANDS = -2260.43454464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.73755985 eV energy without entropy = -408.72873646 energy(sigma->0) = -408.73461872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14956 total energy-change (2. order) : 0.3766797E+00 (-0.8685530E-02) number of electron 674.0000009 magnetization 21.2282578 augmentation part 199.4159834 magnetization 15.8704669 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.259568 electrons x Angstroem Tr[quadrupol] -14400.287261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001971 eV added-field ion interaction -18.439631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99425E+00 rms(broyden)= 0.99424E+00 rms(prec ) = 0.12227E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8097 5.3418 2.1823 2.1852 1.4263 1.4263 1.3950 1.3950 0.7546 0.7546 0.6709 0.6709 0.5639 0.5639 0.5054 0.3921 0.3921 0.3280 0.2969 0.2969 0.1256 0.2524 0.2524 0.2302 0.1853 0.1974 0.2029 0.2029 0.1453 0.1453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.21066927 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402961.48055569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.32823825 PAW double counting = 61871.54098573 -60248.70242418 entropy T*S EENTRO = -0.00353285 eigenvalues EBANDS = -2265.49453877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.36088019 eV energy without entropy = -408.35734733 energy(sigma->0) = -408.35970257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14374 total energy-change (2. order) : 0.2871975E+00 (-0.7046576E-02) number of electron 674.0000009 magnetization 16.7834755 augmentation part 199.4447902 magnetization 13.1132655 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.243493 electrons x Angstroem Tr[quadrupol] -14400.375743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001734 eV added-field ion interaction -12.938757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94887E+00 rms(broyden)= 0.94691E+00 rms(prec ) = 0.11666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8592 6.7131 2.1789 1.9398 1.9398 1.5131 1.5131 1.2487 0.7390 0.7390 0.6877 0.6877 0.6800 0.6800 0.5609 0.3893 0.3893 0.3635 0.3635 0.2956 0.1256 0.2608 0.2319 0.2286 0.2286 0.1927 0.1927 0.1937 0.1858 0.1822 0.1323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.71177988 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402954.64430128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.59912058 PAW double counting = 61870.97112218 -60248.08432536 entropy T*S EENTRO = -0.00669131 eigenvalues EBANDS = -2277.86066539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.07368264 eV energy without entropy = -408.06699133 energy(sigma->0) = -408.07145221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16586 total energy-change (2. order) :-0.1097502E+01 (-0.3152309E-01) number of electron 674.0000009 magnetization 13.6370934 augmentation part 199.8097587 magnetization 10.5968294 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.299004 electrons x Angstroem Tr[quadrupol] -14401.570943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002615 eV added-field ion interaction -23.917534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75529E+00 rms(broyden)= 0.75441E+00 rms(prec ) = 0.90762E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8851 7.5709 2.1930 1.9013 1.9013 1.6018 1.6018 1.4747 0.7770 0.7770 0.6797 0.6797 0.6812 0.6812 0.5195 0.4230 0.4230 0.3919 0.3919 0.3150 0.1256 0.2507 0.2507 0.2540 0.2540 0.2314 0.1853 0.1968 0.2037 0.2037 0.1569 0.1408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.73212164 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402978.31357690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.85295466 PAW double counting = 61849.92173617 -60227.61552363 entropy T*S EENTRO = 0.00147055 eigenvalues EBANDS = -2242.99064548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.17118495 eV energy without entropy = -409.17265550 energy(sigma->0) = -409.17167513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17250 total energy-change (2. order) :-0.5540373E+00 (-0.5002475E-01) number of electron 674.0000009 magnetization 9.7996494 augmentation part 199.7907979 magnetization 7.7166833 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.270535 electrons x Angstroem Tr[quadrupol] -14402.625525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002141 eV added-field ion interaction -25.676111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62577E+00 rms(broyden)= 0.62575E+00 rms(prec ) = 0.65313E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9283 8.9455 2.1191 1.6812 1.7922 1.7922 1.7424 1.7424 0.8487 0.8487 0.6795 0.6795 0.7012 0.7012 0.5235 0.4718 0.4718 0.3919 0.3919 0.3487 0.3487 0.1256 0.2821 0.2602 0.2447 0.2447 0.2321 0.2031 0.2031 0.1853 0.1962 0.1667 0.1391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.97401873 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402986.27082858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.27361001 PAW double counting = 61820.08794373 -60197.74071042 entropy T*S EENTRO = 0.01212693 eigenvalues EBANDS = -2233.30166064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.72522221 eV energy without entropy = -409.73734914 energy(sigma->0) = -409.72926452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17229 total energy-change (2. order) :-0.1257131E+01 (-0.5417802E-01) number of electron 674.0000009 magnetization 5.0374012 augmentation part 199.4590727 magnetization 4.6112408 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.410290 electrons x Angstroem Tr[quadrupol] -14404.517287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004925 eV added-field ion interaction -24.250327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62689E+00 rms(broyden)= 0.62552E+00 rms(prec ) = 0.70132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0068 11.5819 2.0460 1.9335 1.9335 1.7497 1.6511 1.6511 0.9032 0.9032 0.6790 0.6790 0.6869 0.6869 0.6980 0.5578 0.5578 0.3915 0.3915 0.3628 0.3628 0.3490 0.1256 0.2457 0.2457 0.2621 0.2621 0.2318 0.2043 0.2043 0.1853 0.1964 0.1645 0.1392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.39701937 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402996.54700206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.08072584 PAW double counting = 61804.43341406 -60182.27542571 entropy T*S EENTRO = 0.01843013 eigenvalues EBANDS = -2224.32979247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.98235278 eV energy without entropy = -411.00078291 energy(sigma->0) = -410.98849616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17830 total energy-change (2. order) :-0.1064217E+01 (-0.1062452E+00) number of electron 674.0000009 magnetization 6.1107990 augmentation part 199.5712536 magnetization 6.3587220 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.436233 electrons x Angstroem Tr[quadrupol] -14405.189066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005567 eV added-field ion interaction -34.894517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58256E+00 rms(broyden)= 0.58250E+00 rms(prec ) = 0.63311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0486 13.0393 2.0177 1.9333 1.9333 1.7968 1.7839 1.7839 0.9218 0.9218 0.8555 0.6796 0.6796 0.7196 0.7196 0.5560 0.5560 0.4714 0.3926 0.3926 0.4375 0.3367 0.1256 0.2804 0.2453 0.2453 0.2503 0.2503 0.2316 0.2044 0.2044 0.1853 0.1963 0.1645 0.1392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.75218627 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402979.92965218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.59616060 PAW double counting = 61742.80426257 -60120.57084060 entropy T*S EENTRO = 0.01206125 eigenvalues EBANDS = -2229.95102571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.04656975 eV energy without entropy = -412.05863100 energy(sigma->0) = -412.05059017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17508 total energy-change (2. order) :-0.1189876E+01 (-0.2301591E-01) number of electron 674.0000009 magnetization 3.5686008 augmentation part 199.9954898 magnetization 2.6188109 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.305048 electrons x Angstroem Tr[quadrupol] -14403.962913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002722 eV added-field ion interaction -27.131416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72191E+00 rms(broyden)= 0.72054E+00 rms(prec ) = 0.73861E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1188 15.6473 2.1053 2.1053 1.9910 1.8273 1.7693 1.7693 1.0331 1.0331 0.8196 0.8196 0.6786 0.6786 0.6177 0.6177 0.5373 0.5373 0.3920 0.3920 0.4319 0.3307 0.3307 0.1256 0.2454 0.2454 0.2633 0.2633 0.2046 0.2046 0.2332 0.2235 0.1853 0.1963 0.1644 0.1391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.51813305 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402932.59639774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22005489 PAW double counting = 61724.31138084 -60101.58625465 entropy T*S EENTRO = 0.00841506 eigenvalues EBANDS = -2285.35205564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.23644613 eV energy without entropy = -413.24486120 energy(sigma->0) = -413.23925116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17256 total energy-change (2. order) : 0.2194072E+00 (-0.8236935E-01) number of electron 674.0000009 magnetization 1.3787371 augmentation part 200.0476066 magnetization 0.8085104 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.346479 electrons x Angstroem Tr[quadrupol] -14404.365395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003512 eV added-field ion interaction -30.816318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77269E+00 rms(broyden)= 0.77262E+00 rms(prec ) = 0.79228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1609 17.6299 2.2174 2.2174 1.8347 1.9445 1.7279 1.7279 1.1542 1.1542 0.8346 0.8346 0.6781 0.6781 0.5979 0.5979 0.5204 0.5204 0.4835 0.3918 0.3918 0.3554 0.3554 0.1256 0.2909 0.2463 0.2463 0.2592 0.2592 0.2317 0.2042 0.2042 0.1853 0.1965 0.1900 0.1645 0.1391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.83244100 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402918.43412997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78506264 PAW double counting = 61714.91012457 -60092.21697503 entropy T*S EENTRO = 0.00430632 eigenvalues EBANDS = -2295.13814655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.01703897 eV energy without entropy = -413.02134529 energy(sigma->0) = -413.01847441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16795 total energy-change (2. order) : 0.1549536E+01 (-0.1360487E+00) number of electron 674.0000009 magnetization 1.0341722 augmentation part 200.0947954 magnetization 0.8531543 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.403374 electrons x Angstroem Tr[quadrupol] -14404.794935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004760 eV added-field ion interaction -35.876648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82935E+00 rms(broyden)= 0.82933E+00 rms(prec ) = 0.84116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1550 18.2063 2.2476 2.2476 1.8402 1.9331 1.7181 1.7181 1.1819 1.1819 0.8518 0.8518 0.6781 0.6781 0.6162 0.6162 0.4976 0.4976 0.5320 0.3920 0.3920 0.3679 0.3679 0.1256 0.3023 0.2464 0.2464 0.2619 0.2619 0.2319 0.2042 0.2042 0.1853 0.1961 0.2020 0.1646 0.1391 0.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.77086265 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402914.37070699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34651639 PAW double counting = 61720.09178928 -60097.66285919 entropy T*S EENTRO = 0.00315723 eigenvalues EBANDS = -2292.88654066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46750324 eV energy without entropy = -411.47066047 energy(sigma->0) = -411.46855565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14418 total energy-change (2. order) : 0.1298570E+01 (-0.6378886E-01) number of electron 674.0000009 magnetization 0.4996346 augmentation part 200.1272388 magnetization 0.3616092 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.409612 electrons x Angstroem Tr[quadrupol] -14404.759171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004908 eV added-field ion interaction -35.209364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88052E+00 rms(broyden)= 0.88051E+00 rms(prec ) = 0.88939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1527 18.6888 2.2592 2.2592 1.8308 1.9179 1.7336 1.7336 1.2335 1.2335 0.8442 0.8442 0.6784 0.6784 0.6286 0.6286 0.5169 0.5169 0.5524 0.3143 0.3921 0.3921 0.3745 0.3745 0.3152 0.1256 0.2459 0.2459 0.2626 0.2626 0.2327 0.2248 0.2045 0.2045 0.1853 0.1963 0.1391 0.1644 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.43799819 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402906.24367591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.88410900 PAW double counting = 61726.50036412 -60104.18466829 entropy T*S EENTRO = 0.00428067 eigenvalues EBANDS = -2300.80761874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.16893291 eV energy without entropy = -410.17321358 energy(sigma->0) = -410.17035980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13101 total energy-change (2. order) :-0.3871646E+00 (-0.8573566E-02) number of electron 674.0000009 magnetization 0.2761823 augmentation part 200.1146929 magnetization 0.2715379 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.438956 electrons x Angstroem Tr[quadrupol] -14405.123588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005637 eV added-field ion interaction -37.731683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87033E+00 rms(broyden)= 0.87033E+00 rms(prec ) = 0.88021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1676 19.2878 2.3019 2.3019 1.7943 1.7658 1.7658 1.8393 1.2969 1.2969 0.8834 0.8455 0.8455 0.6790 0.6790 0.6571 0.6571 0.5875 0.5254 0.5254 0.3922 0.3922 0.3801 0.3801 0.3261 0.1256 0.2818 0.2454 0.2454 0.2537 0.2537 0.2344 0.2278 0.2045 0.2045 0.1853 0.1963 0.1391 0.1645 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.91495106 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402912.88204158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.72484757 PAW double counting = 61724.49418743 -60102.22635306 entropy T*S EENTRO = 0.00439425 eigenvalues EBANDS = -2291.82636124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.55609752 eV energy without entropy = -410.56049176 energy(sigma->0) = -410.55756227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13552 total energy-change (2. order) :-0.5238194E+00 (-0.1279990E-01) number of electron 674.0000009 magnetization 0.2823979 augmentation part 200.1377711 magnetization 0.3252669 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.446379 electrons x Angstroem Tr[quadrupol] -14405.206826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005829 eV added-field ion interaction -38.369743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86010E+00 rms(broyden)= 0.86010E+00 rms(prec ) = 0.86921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1568 19.3637 2.3211 2.3211 1.7187 1.7782 1.7782 1.7799 1.2802 1.3177 1.3177 0.8463 0.8463 0.6794 0.6794 0.6620 0.6620 0.5307 0.5307 0.5748 0.3923 0.3923 0.3772 0.3772 0.3224 0.1256 0.2785 0.2785 0.2476 0.2476 0.2728 0.2606 0.2320 0.2044 0.2044 0.2189 0.1853 0.1963 0.1391 0.1645 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.27669900 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402909.76515784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.36044287 PAW double counting = 61730.39681528 -60108.23072468 entropy T*S EENTRO = 0.00458331 eigenvalues EBANDS = -2294.36285290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07991693 eV energy without entropy = -411.08450024 energy(sigma->0) = -411.08144470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12501 total energy-change (2. order) :-0.5897146E+00 (-0.1490311E-01) number of electron 674.0000009 magnetization -0.0597331 augmentation part 200.1401987 magnetization -0.0105647 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.449248 electrons x Angstroem Tr[quadrupol] -14405.211612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005904 eV added-field ion interaction -38.616404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83998E+00 rms(broyden)= 0.83998E+00 rms(prec ) = 0.84775E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1669 19.7624 2.3387 2.3387 1.7705 1.7705 1.7844 1.7844 1.7199 1.3332 1.3332 0.8515 0.8515 0.6803 0.6803 0.6490 0.6490 0.5463 0.5463 0.5612 0.4648 0.4648 0.3919 0.3919 0.3889 0.3569 0.3225 0.1256 0.2461 0.2461 0.2665 0.2553 0.2553 0.2045 0.2045 0.2322 0.2219 0.1853 0.1963 0.1391 0.1645 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.02996295 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402909.82538257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02089500 PAW double counting = 61735.78447434 -60113.66784721 entropy T*S EENTRO = 0.00457802 eigenvalues EBANDS = -2294.25659007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.66963148 eV energy without entropy = -411.67420951 energy(sigma->0) = -411.67115749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13813 total energy-change (2. order) :-0.8391706E+00 (-0.4363113E-01) number of electron 674.0000009 magnetization -0.2011099 augmentation part 200.1336611 magnetization -0.0415874 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.472814 electrons x Angstroem Tr[quadrupol] -14405.438018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006540 eV added-field ion interaction -40.642112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80010E+00 rms(broyden)= 0.80009E+00 rms(prec ) = 0.80690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1592 19.8321 2.3430 2.3430 1.9330 1.9330 1.7914 1.7914 1.7329 1.3239 1.3239 0.8532 0.8532 0.6814 0.6814 0.6448 0.6448 0.6031 0.6031 0.5709 0.5115 0.5115 0.3920 0.3920 0.3927 0.3550 0.3260 0.1256 0.2460 0.2460 0.2759 0.2521 0.2521 0.2343 0.2287 0.2044 0.2044 0.1853 0.1962 0.2007 0.1391 0.1645 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.00361882 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402916.29649258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62508151 PAW double counting = 61740.74061510 -60118.69193352 entropy T*S EENTRO = 0.00434638 eigenvalues EBANDS = -2286.13431585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.50880208 eV energy without entropy = -412.51314847 energy(sigma->0) = -412.51025088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14823 total energy-change (2. order) :-0.9171814E+00 (-0.6201812E-01) number of electron 674.0000009 magnetization 0.2071195 augmentation part 199.8749518 magnetization 0.9273711 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.587717 electrons x Angstroem Tr[quadrupol] -14406.628766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010105 eV added-field ion interaction -31.230174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56826E+00 rms(broyden)= 0.56750E+00 rms(prec ) = 0.58867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1398 19.7820 2.3444 2.3444 1.9894 1.9894 1.7943 1.7943 1.7392 1.3195 1.3195 0.8533 0.8533 0.6796 0.6796 0.6072 0.6072 0.6503 0.6503 0.5704 0.5203 0.5203 0.3920 0.3920 0.3969 0.3376 0.3376 0.1256 0.2457 0.2457 0.2726 0.2174 0.2174 0.2560 0.2490 0.2327 0.2236 0.2045 0.2045 0.1963 0.1853 0.1391 0.1645 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.41199222 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402928.39424093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.24199070 PAW double counting = 61749.35028599 -60127.36062330 entropy T*S EENTRO = 0.00228033 eigenvalues EBANDS = -2283.91794650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.42598345 eV energy without entropy = -413.42826378 energy(sigma->0) = -413.42674356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14893 total energy-change (2. order) :-0.1124781E+01 (-0.7163891E-01) number of electron 674.0000009 magnetization 0.2786381 augmentation part 200.1095446 magnetization 0.4110586 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.589677 electrons x Angstroem Tr[quadrupol] -14406.993373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010172 eV added-field ion interaction -22.537504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63621E+00 rms(broyden)= 0.63587E+00 rms(prec ) = 0.64158E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1348 19.7909 2.0893 2.0893 2.3337 2.3337 1.8033 1.8033 1.7415 1.3179 1.3179 0.8502 0.8502 0.6717 0.6717 0.6797 0.6797 0.6590 0.6590 0.5328 0.5328 0.5665 0.3918 0.3918 0.3896 0.3896 0.3886 0.3610 0.3198 0.1256 0.2460 0.2460 0.2717 0.2540 0.2540 0.2045 0.2045 0.2323 0.2267 0.1853 0.1963 0.2058 0.1391 0.1645 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.10459427 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402931.96726926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.67172588 PAW double counting = 61751.17652751 -60129.22751194 entropy T*S EENTRO = 0.00251869 eigenvalues EBANDS = -2289.55162739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.55076420 eV energy without entropy = -414.55328288 energy(sigma->0) = -414.55160376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14321 total energy-change (2. order) :-0.4642738E+00 (-0.3079569E-01) number of electron 674.0000009 magnetization 5.9120427 augmentation part 200.1108480 magnetization 6.0789063 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.586979 electrons x Angstroem Tr[quadrupol] -14407.496558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010080 eV added-field ion interaction -17.180415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57722E+00 rms(broyden)= 0.57720E+00 rms(prec ) = 0.58824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9971 14.1398 2.8596 2.2427 2.2427 1.5309 1.7520 1.7520 0.9419 0.9419 0.7895 0.7895 0.7549 0.7549 0.2308 0.2308 0.6061 0.6061 0.5795 0.5554 0.5554 0.4558 0.3721 0.3721 0.1140 0.3103 0.2889 0.2889 0.2694 0.2694 0.1604 0.1666 0.1925 0.1925 0.2564 0.2564 0.1852 0.1976 0.2188 0.2304 0.2304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.46177612 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402940.51118184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.47351439 PAW double counting = 61748.84612009 -60126.94184017 entropy T*S EENTRO = 0.00267801 eigenvalues EBANDS = -2286.58638267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01503803 eV energy without entropy = -415.01771604 energy(sigma->0) = -415.01593070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17738 total energy-change (2. order) :-0.1008172E+00 (-0.9863507E-01) number of electron 674.0000009 magnetization 6.6944579 augmentation part 200.1713130 magnetization 5.8077773 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.306140 electrons x Angstroem Tr[quadrupol] -14403.687626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002742 eV added-field ion interaction -17.181086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51314E+00 rms(broyden)= 0.51312E+00 rms(prec ) = 0.53294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9700 13.9019 2.6627 2.2458 2.2458 1.7859 1.7859 1.3872 0.9420 0.9420 0.8510 0.8510 0.5602 0.5602 0.5882 0.5882 0.6433 0.6433 0.0749 0.5744 0.5266 0.5266 0.4248 0.3584 0.3584 0.1276 0.1276 0.3128 0.2928 0.2928 0.2262 0.2262 0.1623 0.1657 0.2700 0.1832 0.1912 0.1963 0.2473 0.2473 0.2302 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.46844324 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402883.11428290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.25548790 PAW double counting = 61840.73189093 -60219.28796512 entropy T*S EENTRO = 0.00582525 eigenvalues EBANDS = -2343.41553262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.11585527 eV energy without entropy = -415.12168052 energy(sigma->0) = -415.11779702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13681 total energy-change (2. order) :-0.8153182E-01 (-0.4149423E-02) number of electron 674.0000009 magnetization 6.2098176 augmentation part 200.1230045 magnetization 5.1887488 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.314217 electrons x Angstroem Tr[quadrupol] -14403.651973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002888 eV added-field ion interaction -22.321907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45727E+00 rms(broyden)= 0.45727E+00 rms(prec ) = 0.46917E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0139 15.4163 2.7071 2.3273 2.3273 1.8238 1.8238 1.4209 0.7281 0.7281 0.9346 0.9346 0.8916 0.8916 0.7468 0.7468 0.6217 0.6217 0.0997 0.5617 0.5333 0.5333 0.3750 0.3750 0.1066 0.1066 0.3579 0.3579 0.3034 0.3034 0.3093 0.2685 0.2557 0.2557 0.2095 0.2095 0.1619 0.1664 0.1842 0.1961 0.1961 0.2306 0.2349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.32747526 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402891.30554274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.14781403 PAW double counting = 61848.94649666 -60227.38878837 entropy T*S EENTRO = 0.00991987 eigenvalues EBANDS = -2330.17503984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.19738708 eV energy without entropy = -415.20730695 energy(sigma->0) = -415.20069371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14290 total energy-change (2. order) :-0.3246537E-01 (-0.2472206E-02) number of electron 674.0000009 magnetization 5.9612226 augmentation part 200.1558706 magnetization 5.0062416 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.314193 electrons x Angstroem Tr[quadrupol] -14403.665423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002888 eV added-field ion interaction -24.195060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44863E+00 rms(broyden)= 0.44863E+00 rms(prec ) = 0.45382E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0524 16.8034 2.7608 2.3635 2.3635 1.8704 1.8704 1.4140 1.1254 1.1254 0.7556 0.7556 0.8096 0.8096 0.8726 0.8726 0.6178 0.6178 0.1134 0.6277 0.5400 0.5400 0.4234 0.3683 0.3683 0.3681 0.3681 0.1240 0.1240 0.3049 0.3049 0.3041 0.2175 0.2175 0.1619 0.1660 0.1841 0.1965 0.1965 0.2588 0.2588 0.2302 0.2389 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.45432249 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402883.10352963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.97882196 PAW double counting = 61858.06974467 -60236.62550644 entropy T*S EENTRO = 0.01044001 eigenvalues EBANDS = -2336.25442356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22985245 eV energy without entropy = -415.24029247 energy(sigma->0) = -415.23333246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15430 total energy-change (2. order) : 0.1977937E+00 (-0.4827294E-02) number of electron 674.0000009 magnetization 4.9442194 augmentation part 200.1576788 magnetization 4.0166099 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.344525 electrons x Angstroem Tr[quadrupol] -14403.737800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003472 eV added-field ion interaction -27.558737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48645E+00 rms(broyden)= 0.48645E+00 rms(prec ) = 0.49158E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0814 18.4469 2.7638 2.4573 1.9072 1.9072 1.4210 1.7910 1.3134 1.3134 0.7672 0.7672 1.0582 0.8077 0.8077 0.7641 0.7641 0.6323 0.6323 0.1286 0.5243 0.5243 0.4353 0.4353 0.4204 0.3797 0.1265 0.1265 0.3399 0.3399 0.3060 0.3060 0.2962 0.2193 0.2193 0.1660 0.1619 0.1841 0.1974 0.1974 0.2588 0.2588 0.2300 0.2385 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.09006174 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402878.89091468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.00741733 PAW double counting = 61871.44403602 -60250.00132360 entropy T*S EENTRO = 0.01222129 eigenvalues EBANDS = -2336.93383491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.03205877 eV energy without entropy = -415.04428006 energy(sigma->0) = -415.03613253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15969 total energy-change (2. order) : 0.2721982E+00 (-0.7669885E-02) number of electron 674.0000009 magnetization 5.3676667 augmentation part 200.0774416 magnetization 4.7082610 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.468395 electrons x Angstroem Tr[quadrupol] -14404.673926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006418 eV added-field ion interaction -34.672218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51417E+00 rms(broyden)= 0.51412E+00 rms(prec ) = 0.52845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9474 12.2917 2.5629 1.6630 1.6630 1.9376 1.9376 1.4003 1.4003 0.6891 0.6891 1.0516 0.7832 0.7832 0.1110 0.6900 0.6900 0.6941 0.6112 0.6112 0.4622 0.4622 0.3888 0.3888 0.0647 0.3999 0.1424 0.3218 0.1659 0.1659 0.3007 0.2307 0.2307 0.1969 0.1969 0.2118 0.2818 0.2718 0.2718 0.2472 0.2315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.97363457 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402890.13464618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.08880294 PAW double counting = 61877.76174433 -60256.22862431 entropy T*S EENTRO = 0.00946241 eigenvalues EBANDS = -2318.47051238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75986057 eV energy without entropy = -414.76932298 energy(sigma->0) = -414.76301471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14787 total energy-change (2. order) : 0.5153777E-01 (-0.4829228E-02) number of electron 674.0000009 magnetization 5.6855457 augmentation part 200.0007051 magnetization 5.2290029 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.485035 electrons x Angstroem Tr[quadrupol] -14404.939804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006882 eV added-field ion interaction -34.456758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53348E+00 rms(broyden)= 0.53340E+00 rms(prec ) = 0.56909E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9544 12.3288 2.6800 1.7178 1.7178 1.9384 1.9384 1.7477 1.7477 0.6899 0.6899 0.8043 0.8043 0.8132 0.8132 0.6898 0.6898 0.5901 0.5901 0.0924 0.5020 0.3947 0.3947 0.4222 0.4222 0.0601 0.3626 0.3312 0.3042 0.1474 0.1653 0.1653 0.2301 0.2301 0.1976 0.1976 0.2114 0.2871 0.2789 0.2500 0.2620 0.2315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.18863017 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402889.38238123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.08829103 PAW double counting = 61863.65711556 -60241.94890494 entropy T*S EENTRO = 0.00864414 eigenvalues EBANDS = -2319.55999558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.70832280 eV energy without entropy = -414.71696694 energy(sigma->0) = -414.71120418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13141 total energy-change (2. order) :-0.4536532E-01 (-0.1313363E-02) number of electron 674.0000009 magnetization 5.6819896 augmentation part 199.7459484 magnetization 5.9689953 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.490431 electrons x Angstroem Tr[quadrupol] -14404.877818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007036 eV added-field ion interaction -30.450351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67730E+00 rms(broyden)= 0.67677E+00 rms(prec ) = 0.73698E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9424 12.2772 2.7011 1.9429 1.9429 1.8455 1.8455 1.8005 1.8005 0.6930 0.6930 0.7663 0.7663 0.7914 0.7914 0.6913 0.6913 0.6332 0.6332 0.0733 0.0246 0.4986 0.3852 0.3852 0.4222 0.4222 0.3621 0.3393 0.3085 0.1721 0.1721 0.1667 0.1796 0.1796 0.2345 0.2345 0.1977 0.2118 0.2855 0.2688 0.2688 0.2523 0.2311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.19488367 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402879.98582636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.01693119 PAW double counting = 61855.39739472 -60233.50922261 entropy T*S EENTRO = 0.01776216 eigenvalues EBANDS = -2333.12588894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75368812 eV energy without entropy = -414.77145028 energy(sigma->0) = -414.75960884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10671 total energy-change (2. order) : 0.6801615E-01 (-0.2654420E-03) number of electron 674.0000009 magnetization 5.7341492 augmentation part 199.7856914 magnetization 5.9177478 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.475067 electrons x Angstroem Tr[quadrupol] -14404.623763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006602 eV added-field ion interaction -32.331239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64806E+00 rms(broyden)= 0.64806E+00 rms(prec ) = 0.70345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9490 12.2788 2.9141 1.9386 1.9386 1.7483 1.7483 1.9457 1.9457 0.7521 0.7521 0.7595 0.7595 0.7077 0.7077 0.7270 0.7270 0.6654 0.6654 0.0772 0.5723 0.5723 0.0576 0.4149 0.4149 0.4281 0.4281 0.4186 0.1402 0.1637 0.1662 0.2257 0.2257 0.1994 0.1994 0.2081 0.3174 0.3123 0.3007 0.2855 0.2722 0.2318 0.2468 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.31442971 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402875.72809372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.05397212 PAW double counting = 61854.63044530 -60232.72379885 entropy T*S EENTRO = 0.01499360 eigenvalues EBANDS = -2335.48789817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.68567196 eV energy without entropy = -414.70066556 energy(sigma->0) = -414.69066983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14484 total energy-change (2. order) : 0.4635060E-01 (-0.5638538E-02) number of electron 674.0000009 magnetization 5.7094268 augmentation part 199.9856249 magnetization 5.3208799 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.405326 electrons x Angstroem Tr[quadrupol] -14403.676492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004806 eV added-field ion interaction -28.794262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55595E+00 rms(broyden)= 0.55565E+00 rms(prec ) = 0.59218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9431 12.2890 2.9497 1.9645 1.9645 1.9680 1.9680 1.7062 1.7062 0.8260 0.8260 0.8585 0.8585 0.7383 0.7383 0.5683 0.5683 0.6912 0.6912 0.6211 0.6211 0.0875 0.5075 0.0563 0.4292 0.4292 0.3846 0.3846 0.3743 0.1452 0.3226 0.1638 0.1662 0.3065 0.2463 0.2463 0.2877 0.1993 0.1993 0.2057 0.2698 0.2493 0.2493 0.2322 0.2322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.85320256 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402849.32436593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99621688 PAW double counting = 61854.23345818 -60232.20381750 entropy T*S EENTRO = 0.01030497 eigenvalues EBANDS = -2365.44459856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63932136 eV energy without entropy = -414.64962633 energy(sigma->0) = -414.64275635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11234 total energy-change (2. order) :-0.1040739E+00 (-0.3532841E-03) number of electron 674.0000009 magnetization 6.3419856 augmentation part 200.1658533 magnetization 5.4284247 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.373717 electrons x Angstroem Tr[quadrupol] -14403.458422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004086 eV added-field ion interaction -26.548770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58888E+00 rms(broyden)= 0.58850E+00 rms(prec ) = 0.62766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8609 9.4787 2.8363 1.3005 1.3005 1.4425 1.4425 1.4261 1.4261 1.4573 1.1086 1.1086 0.6976 0.6976 0.6948 0.6948 0.4613 0.4613 0.6529 0.0387 0.4652 0.4652 0.0369 0.4200 0.3565 0.3565 0.3587 0.1467 0.1632 0.1665 0.3293 0.3033 0.2845 0.2099 0.2099 0.2663 0.2151 0.2407 0.2407 0.2454 0.2293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.09941493 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402841.98343598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90469440 PAW double counting = 61852.47241270 -60230.41344340 entropy T*S EENTRO = 0.01790632 eigenvalues EBANDS = -2375.08122226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.74339523 eV energy without entropy = -414.76130155 energy(sigma->0) = -414.74936401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14429 total energy-change (2. order) :-0.1575731E+00 (-0.9175185E-02) number of electron 674.0000009 magnetization 6.2715842 augmentation part 200.1635228 magnetization 5.3194842 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.366482 electrons x Angstroem Tr[quadrupol] -14403.569948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003929 eV added-field ion interaction -26.034778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61842E+00 rms(broyden)= 0.61842E+00 rms(prec ) = 0.67410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8680 10.1134 2.8026 1.3407 1.3407 1.4702 1.4702 1.7376 1.3866 1.3866 1.0990 1.0990 0.6733 0.6733 0.7008 0.7008 0.4627 0.4627 0.6515 0.0314 0.4849 0.4849 0.0312 0.4483 0.3599 0.3599 0.3660 0.1293 0.3293 0.3104 0.1643 0.1669 0.1828 0.1954 0.2215 0.2215 0.2827 0.2625 0.2625 0.2464 0.2378 0.2346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.61356390 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402847.62564242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.81635043 PAW double counting = 61848.09048001 -60225.95063357 entropy T*S EENTRO = 0.01685522 eigenvalues EBANDS = -2370.10221991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90096829 eV energy without entropy = -414.91782351 energy(sigma->0) = -414.90658670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11828 total energy-change (2. order) :-0.1338121E+00 (-0.5375013E-03) number of electron 674.0000009 magnetization 6.4840651 augmentation part 200.1697748 magnetization 5.5463625 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.366192 electrons x Angstroem Tr[quadrupol] -14403.414276 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003923 eV added-field ion interaction -26.014206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63243E+00 rms(broyden)= 0.63243E+00 rms(prec ) = 0.68287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8529 9.6274 2.8011 1.4548 1.4548 1.5087 1.5087 1.3178 1.3178 1.5337 1.3896 1.1305 0.5142 0.5142 0.7270 0.7270 0.6322 0.6322 0.7134 0.0448 0.4779 0.4779 0.0792 0.0792 0.4244 0.4244 0.3749 0.3749 0.3387 0.1630 0.1667 0.1858 0.1858 0.1938 0.2207 0.2207 0.3112 0.3112 0.2728 0.2728 0.2482 0.2384 0.2296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.63414200 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402843.54347377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64766474 PAW double counting = 61846.99043594 -60224.78887455 entropy T*S EENTRO = 0.01698258 eigenvalues EBANDS = -2374.23193538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.03478040 eV energy without entropy = -415.05176297 energy(sigma->0) = -415.04044126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11027 total energy-change (2. order) :-0.2855276E-01 (-0.3997283E-03) number of electron 674.0000009 magnetization 5.8740856 augmentation part 200.1647509 magnetization 4.9180695 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.368329 electrons x Angstroem Tr[quadrupol] -14403.347557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003969 eV added-field ion interaction -26.166024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65028E+00 rms(broyden)= 0.65028E+00 rms(prec ) = 0.69880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8593 9.5813 2.7900 1.6465 1.6465 1.6694 1.6694 1.5235 1.5235 1.0795 1.0795 1.1918 0.6875 0.6875 0.5258 0.5258 0.7535 0.7535 0.5942 0.5942 0.5771 0.0806 0.4559 0.3990 0.3990 0.3538 0.3538 0.1061 0.1061 0.3394 0.3086 0.3086 0.2347 0.2347 0.1636 0.1662 0.1773 0.2023 0.2023 0.2801 0.2629 0.2282 0.2382 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.48227773 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402842.98088430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.61060637 PAW double counting = 61850.76511985 -60228.51723948 entropy T*S EENTRO = 0.01739597 eigenvalues EBANDS = -2374.68088735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06333316 eV energy without entropy = -415.08072913 energy(sigma->0) = -415.06913181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13371 total energy-change (2. order) : 0.2112910E-01 (-0.1836499E-02) number of electron 674.0000009 magnetization 5.3948577 augmentation part 200.1667085 magnetization 4.5002637 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.385880 electrons x Angstroem Tr[quadrupol] -14403.734826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004356 eV added-field ion interaction -21.656262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58477E+00 rms(broyden)= 0.58477E+00 rms(prec ) = 0.62818E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8740 10.0301 2.7888 1.9144 1.9144 1.5725 1.5725 1.5666 1.3852 1.3852 0.9319 0.9319 0.8154 0.8154 0.5420 0.5420 0.7872 0.7872 0.6601 0.6601 0.0866 0.5620 0.4666 0.4666 0.4195 0.0894 0.3680 0.3680 0.1183 0.3402 0.3248 0.3165 0.3165 0.1635 0.1661 0.1803 0.2007 0.2007 0.2339 0.2339 0.2729 0.2288 0.2288 0.2520 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.99165261 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402847.28955058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64356126 PAW double counting = 61843.48677192 -60221.38987649 entropy T*S EENTRO = 0.01617498 eigenvalues EBANDS = -2374.74121580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.04220405 eV energy without entropy = -415.05837903 energy(sigma->0) = -415.04759571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13790 total energy-change (2. order) :-0.8768990E-01 (-0.8235062E-03) number of electron 674.0000009 magnetization 3.6284111 augmentation part 200.1705255 magnetization 2.7763381 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.391284 electrons x Angstroem Tr[quadrupol] -14404.003522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004479 eV added-field ion interaction -19.624682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52122E+00 rms(broyden)= 0.52122E+00 rms(prec ) = 0.56444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7167 3.8873 1.7168 1.7168 2.0083 1.0181 1.0181 1.3042 1.3042 1.4408 1.2870 1.2870 0.8375 0.8375 0.4456 0.4456 0.7314 0.5958 0.5958 0.0946 0.5715 0.0423 0.5115 0.4047 0.4047 0.3188 0.3188 0.3565 0.3565 0.1631 0.1666 0.1833 0.1770 0.3210 0.3058 0.2879 0.2207 0.2537 0.2537 0.2321 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.02311035 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402850.91640980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57870251 PAW double counting = 61833.45769762 -60211.50214181 entropy T*S EENTRO = 0.01452808 eigenvalues EBANDS = -2373.02565896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12989396 eV energy without entropy = -415.14442204 energy(sigma->0) = -415.13473665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17392 total energy-change (2. order) :-0.3578341E+00 (-0.7980475E-02) number of electron 674.0000009 magnetization 3.4006632 augmentation part 200.1874070 magnetization 2.7764953 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.450757 electrons x Angstroem Tr[quadrupol] -14404.793734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005944 eV added-field ion interaction -26.642136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35378E+00 rms(broyden)= 0.35376E+00 rms(prec ) = 0.39802E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7124 3.9730 1.7202 1.7202 1.9875 1.0565 1.0565 1.2926 1.2926 1.4203 1.3149 1.3149 0.8674 0.8674 0.4214 0.4214 0.7245 0.5932 0.5932 0.0990 0.5648 0.5648 0.0410 0.4181 0.4181 0.4032 0.3247 0.3247 0.3491 0.3225 0.3204 0.1626 0.1671 0.1758 0.1816 0.2944 0.2441 0.2441 0.2261 0.2194 0.2483 0.2565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.00419038 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402875.74919831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.29652713 PAW double counting = 61797.56481177 -60176.05625131 entropy T*S EENTRO = 0.00864381 eigenvalues EBANDS = -2340.79672960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48772808 eV energy without entropy = -415.49637189 energy(sigma->0) = -415.49060935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14077 total energy-change (2. order) :-0.1648791E+00 (-0.7975428E-03) number of electron 674.0000009 magnetization 3.3139043 augmentation part 200.1431312 magnetization 2.8739697 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.449156 electrons x Angstroem Tr[quadrupol] -14404.564407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005902 eV added-field ion interaction -29.227736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35472E+00 rms(broyden)= 0.35468E+00 rms(prec ) = 0.39480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7384 4.2690 1.3906 1.3906 1.5716 1.5716 2.0070 1.4723 1.4723 1.6037 1.3137 1.3137 0.9112 0.9112 0.8094 0.4116 0.4116 0.5829 0.5829 0.0619 0.6252 0.6252 0.0375 0.4785 0.4785 0.3549 0.3549 0.3377 0.3377 0.3325 0.1609 0.1668 0.1737 0.1770 0.1923 0.3143 0.2989 0.2924 0.2202 0.2555 0.2555 0.2348 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.41863298 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402869.68208328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05446361 PAW double counting = 61794.98625435 -60173.40609096 entropy T*S EENTRO = 0.00450635 eigenvalues EBANDS = -2344.26856827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65260717 eV energy without entropy = -415.65711352 energy(sigma->0) = -415.65410928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14601 total energy-change (2. order) :-0.8784909E-01 (-0.3912884E-02) number of electron 674.0000009 magnetization 2.9777331 augmentation part 199.7964869 magnetization 3.5319624 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.440865 electrons x Angstroem Tr[quadrupol] -14404.456801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005686 eV added-field ion interaction -20.795978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53182E+00 rms(broyden)= 0.53055E+00 rms(prec ) = 0.59331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7486 4.4040 1.5981 1.5981 2.0222 1.4551 1.4551 1.6049 1.6049 1.6273 1.3600 1.3600 0.9162 0.9162 0.7886 0.5997 0.5997 0.6604 0.6604 0.0755 0.3539 0.3539 0.6144 0.0393 0.4765 0.3655 0.3655 0.3777 0.3777 0.3147 0.2849 0.2849 0.1616 0.1668 0.1746 0.1792 0.1935 0.2910 0.2910 0.2533 0.2533 0.2298 0.2321 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.85060673 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402858.57470225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96888729 PAW double counting = 61790.00108090 -60168.35589941 entropy T*S EENTRO = 0.01688445 eigenvalues EBANDS = -2363.88759201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74045626 eV energy without entropy = -415.75734070 energy(sigma->0) = -415.74608441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14131 total energy-change (2. order) : 0.2176189E+00 (-0.2891417E-02) number of electron 674.0000009 magnetization 2.6223069 augmentation part 199.8291458 magnetization 3.1579299 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.388619 electrons x Angstroem Tr[quadrupol] -14403.524395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004418 eV added-field ion interaction -22.969451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46874E+00 rms(broyden)= 0.46870E+00 rms(prec ) = 0.52687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7531 4.5057 1.6242 1.6242 2.0285 1.8363 1.8363 1.2246 1.2246 1.3816 1.3816 1.4153 1.0120 1.0120 0.7361 0.7361 0.7695 0.6018 0.6018 0.1033 0.3561 0.3561 0.6063 0.0391 0.4923 0.4562 0.4562 0.3728 0.3728 0.3527 0.3527 0.3249 0.1615 0.1667 0.1728 0.1787 0.1903 0.2977 0.2920 0.2728 0.2236 0.2524 0.2524 0.2356 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.67840140 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402840.46659241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07479806 PAW double counting = 61785.01221075 -60163.38779816 entropy T*S EENTRO = 0.01521955 eigenvalues EBANDS = -2379.68935458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52283733 eV energy without entropy = -415.53805688 energy(sigma->0) = -415.52791052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13066 total energy-change (2. order) :-0.4087827E-01 (-0.8809724E-03) number of electron 674.0000009 magnetization 1.4935019 augmentation part 200.1954555 magnetization 1.0642042 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.335943 electrons x Angstroem Tr[quadrupol] -14402.805809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003302 eV added-field ion interaction -18.853710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35384E+00 rms(broyden)= 0.35189E+00 rms(prec ) = 0.35966E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7379 4.4581 1.4926 1.4926 1.9803 1.7426 1.7426 1.2656 1.2656 1.1163 1.1163 1.1581 0.9574 0.7962 0.7962 0.4159 0.4159 0.7135 0.0526 0.5716 0.0452 0.5080 0.4151 0.4151 0.4223 0.4223 0.3645 0.1657 0.1684 0.1836 0.1836 0.2134 0.2134 0.3140 0.3140 0.2275 0.2460 0.2964 0.2964 0.2738 0.2782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.79525904 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402822.59294491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95790652 PAW double counting = 61781.16580564 -60159.54162062 entropy T*S EENTRO = 0.00511632 eigenvalues EBANDS = -2401.59351565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56371561 eV energy without entropy = -415.56883192 energy(sigma->0) = -415.56542105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16758 total energy-change (2. order) :-0.6123340E+00 (-0.4802043E-02) number of electron 674.0000009 magnetization 1.1412413 augmentation part 200.2004714 magnetization 0.8550740 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.352125 electrons x Angstroem Tr[quadrupol] -14403.022296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003627 eV added-field ion interaction -20.812447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34386E+00 rms(broyden)= 0.34374E+00 rms(prec ) = 0.35260E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7378 4.5824 1.4623 1.4623 1.9221 1.7967 1.5996 1.5996 1.2456 1.2456 0.9558 0.9558 0.9563 0.9160 0.9160 0.4124 0.4124 0.7222 0.0529 0.5243 0.5243 0.4944 0.4944 0.4183 0.4183 0.0473 0.4021 0.3627 0.3125 0.3125 0.1657 0.1683 0.1798 0.1798 0.2125 0.2125 0.2978 0.2821 0.2821 0.2650 0.2479 0.2303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.83619654 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402835.77793320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51487724 PAW double counting = 61784.68556588 -60163.39491134 entropy T*S EENTRO = 0.00146124 eigenvalues EBANDS = -2386.28158399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17604958 eV energy without entropy = -416.17751082 energy(sigma->0) = -416.17653666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15051 total energy-change (2. order) :-0.6905698E-01 (-0.7430028E-02) number of electron 674.0000009 magnetization 0.4725921 augmentation part 199.7977884 magnetization 1.2124663 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.346975 electrons x Angstroem Tr[quadrupol] -14402.477701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003522 eV added-field ion interaction -20.508089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40811E+00 rms(broyden)= 0.40610E+00 rms(prec ) = 0.47310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7569 5.1503 2.2010 1.2133 1.2133 1.9357 1.7626 1.7626 1.1823 1.1823 1.0160 1.0160 1.0709 0.4765 0.4765 0.9065 0.9065 0.0518 0.6754 0.6754 0.0473 0.5625 0.5505 0.4317 0.4317 0.4327 0.4327 0.3695 0.3471 0.1655 0.1679 0.1827 0.1827 0.3120 0.3120 0.2178 0.2178 0.2312 0.2312 0.2613 0.2613 0.2762 0.2878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.14065938 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402823.61801144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38993281 PAW double counting = 61789.43475266 -60168.14355434 entropy T*S EENTRO = 0.01392770 eigenvalues EBANDS = -2398.70309137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24510657 eV energy without entropy = -416.25903426 energy(sigma->0) = -416.24974913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15425 total energy-change (2. order) : 0.2863479E+00 (-0.3534626E-02) number of electron 674.0000009 magnetization -0.1117519 augmentation part 200.0533648 magnetization 0.0870955 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.268890 electrons x Angstroem Tr[quadrupol] -14401.046524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002115 eV added-field ion interaction -14.288319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32130E+00 rms(broyden)= 0.32079E+00 rms(prec ) = 0.33310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7920 6.2643 2.4147 1.8308 1.8308 1.8761 1.1852 1.1852 1.3109 1.3109 1.2056 1.0456 1.0456 0.9999 0.8533 0.4328 0.4328 0.7057 0.7057 0.0512 0.5847 0.5366 0.4396 0.4396 0.4726 0.4726 0.0472 0.3976 0.3632 0.3230 0.3063 0.3063 0.1653 0.1678 0.1823 0.1823 0.2994 0.2122 0.2122 0.2330 0.2330 0.2805 0.2611 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.36183711 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402788.81708723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50826946 PAW double counting = 61796.60677737 -60175.32426113 entropy T*S EENTRO = -0.00226748 eigenvalues EBANDS = -2439.53230479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95875864 eV energy without entropy = -415.95649116 energy(sigma->0) = -415.95800281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14364 total energy-change (2. order) :-0.1469718E+00 (-0.1480125E-02) number of electron 674.0000009 magnetization -0.5361350 augmentation part 200.2232208 magnetization -0.6458755 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.225709 electrons x Angstroem Tr[quadrupol] -14400.131167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001490 eV added-field ion interaction -10.646896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46780E+00 rms(broyden)= 0.46731E+00 rms(prec ) = 0.46817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8039 6.7244 2.7117 1.2451 1.2451 1.7829 1.7829 1.7632 1.7057 1.1926 1.1926 0.9958 0.9958 0.4763 0.4763 0.9201 0.8206 0.8206 0.0268 0.6617 0.6617 0.0507 0.5385 0.5385 0.4611 0.4611 0.4412 0.4412 0.3719 0.3337 0.3337 0.3121 0.1638 0.1660 0.1816 0.1816 0.2403 0.2403 0.2097 0.2097 0.2252 0.2876 0.2432 0.2579 0.2776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.00388477 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402766.72523888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28683157 PAW double counting = 61804.17270448 -60182.90504726 entropy T*S EENTRO = 0.00210735 eigenvalues EBANDS = -2465.18125057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10573048 eV energy without entropy = -416.10783783 energy(sigma->0) = -416.10643293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14684 total energy-change (2. order) : 0.3743242E-01 (-0.3785610E-02) number of electron 674.0000009 magnetization 0.9961819 augmentation part 200.1233181 magnetization 1.2002017 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.198401 electrons x Angstroem Tr[quadrupol] -14399.506543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001152 eV added-field ion interaction -8.174846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40415E+00 rms(broyden)= 0.40410E+00 rms(prec ) = 0.40818E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7906 6.0858 2.6119 1.9306 1.6870 1.6870 1.3957 1.0970 1.0970 1.0602 1.0602 0.8364 0.8364 0.8176 0.4886 0.4886 0.6721 0.6721 0.6162 0.6162 0.0541 0.4650 0.4650 0.5027 0.3733 0.3733 0.3758 0.2660 0.2660 0.1958 0.1958 0.1651 0.1748 0.1872 0.2059 0.2943 0.2389 0.2570 0.2570 0.2719 0.2814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.47627373 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402751.12433582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20847116 PAW double counting = 61805.99764944 -60184.72108951 entropy T*S EENTRO = -0.00280010 eigenvalues EBANDS = -2483.14274500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06829806 eV energy without entropy = -416.06549796 energy(sigma->0) = -416.06736469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17806 total energy-change (2. order) :-0.2134539E+00 (-0.1982027E+00) number of electron 674.0000009 magnetization -0.0425939 augmentation part 200.1963430 magnetization -0.1752942 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.339346 electrons x Angstroem Tr[quadrupol] -14402.232189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003369 eV added-field ion interaction -16.007250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37817E+00 rms(broyden)= 0.37812E+00 rms(prec ) = 0.40978E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8013 6.7196 2.6136 1.7336 1.7336 1.9313 1.5672 1.0858 1.0858 1.0606 1.0606 0.8376 0.8376 0.8102 0.6919 0.6919 0.4756 0.4756 0.6220 0.6052 0.0554 0.4665 0.4665 0.5043 0.2539 0.2539 0.3794 0.3794 0.3758 0.1665 0.1789 0.1875 0.1945 0.2059 0.3062 0.2961 0.2352 0.2352 0.2458 0.2787 0.2787 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.64165246 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402825.95079389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35899605 PAW double counting = 61789.83266903 -60168.49958928 entropy T*S EENTRO = 0.00449252 eigenvalues EBANDS = -2400.90945689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28175196 eV energy without entropy = -416.28624448 energy(sigma->0) = -416.28324947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16425 total energy-change (2. order) : 0.1632245E+00 (-0.3894288E-02) number of electron 674.0000009 magnetization -0.3107502 augmentation part 200.1941300 magnetization -0.2797635 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.303842 electrons x Angstroem Tr[quadrupol] -14401.054802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002701 eV added-field ion interaction -14.332519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32428E+00 rms(broyden)= 0.32427E+00 rms(prec ) = 0.33742E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7971 6.8136 2.7591 1.9520 1.6229 1.6229 1.5005 1.0442 1.0442 1.1194 1.1194 0.5452 0.5452 0.8565 0.8565 0.7977 0.6923 0.6923 0.6975 0.6031 0.0557 0.2977 0.2977 0.4854 0.4854 0.5020 0.3733 0.3733 0.3815 0.3507 0.1660 0.1720 0.1818 0.1958 0.1958 0.2087 0.2989 0.2958 0.2637 0.2637 0.2685 0.2449 0.2347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.31705078 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402800.90644826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48256038 PAW double counting = 61788.45994849 -60167.15124208 entropy T*S EENTRO = 0.00022574 eigenvalues EBANDS = -2427.56090050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11852742 eV energy without entropy = -416.11875315 energy(sigma->0) = -416.11860266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14699 total energy-change (2. order) :-0.1130561E+00 (-0.2633992E-02) number of electron 674.0000009 magnetization -0.3553976 augmentation part 200.1925633 magnetization -0.2728334 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.304015 electrons x Angstroem Tr[quadrupol] -14400.562311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002704 eV added-field ion interaction -13.433599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23803E+00 rms(broyden)= 0.23802E+00 rms(prec ) = 0.24131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8014 7.0709 2.7990 1.7049 1.7049 1.9312 1.3509 1.0126 1.0126 1.2187 1.1620 0.6010 0.6010 0.8816 0.8816 0.8063 0.8063 0.6540 0.6540 0.5935 0.5097 0.5097 0.4577 0.4577 0.0544 0.2942 0.2942 0.3975 0.3755 0.3514 0.3514 0.1664 0.1757 0.1757 0.1819 0.1981 0.2978 0.2262 0.2262 0.2406 0.2611 0.2611 0.2782 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.21596819 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402791.04380334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37019314 PAW double counting = 61785.22868659 -60163.93554280 entropy T*S EENTRO = 0.00053974 eigenvalues EBANDS = -2438.30790312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23158355 eV energy without entropy = -416.23212329 energy(sigma->0) = -416.23176347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13665 total energy-change (2. order) :-0.1665802E+00 (-0.1889779E-02) number of electron 674.0000009 magnetization -0.2106685 augmentation part 200.1886403 magnetization -0.1242358 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.312017 electrons x Angstroem Tr[quadrupol] -14400.272077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002848 eV added-field ion interaction -12.856233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16240E+00 rms(broyden)= 0.16238E+00 rms(prec ) = 0.16740E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8144 7.1025 2.7890 1.9115 1.9115 1.9466 1.3758 0.9858 0.9858 1.2243 1.2243 0.6314 0.6314 0.8983 0.8983 0.9200 0.6831 0.6831 0.7634 0.6983 0.6062 0.0595 0.2974 0.2974 0.4724 0.4724 0.4970 0.4970 0.3720 0.3720 0.3697 0.1663 0.1688 0.1756 0.1838 0.1899 0.3073 0.3073 0.2239 0.2239 0.2413 0.2645 0.2645 0.2743 0.2641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.79318973 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402785.11431737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21257024 PAW double counting = 61787.66642390 -60166.40686276 entropy T*S EENTRO = 0.00021114 eigenvalues EBANDS = -2444.78965672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39816379 eV energy without entropy = -416.39837493 energy(sigma->0) = -416.39823417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13923 total energy-change (2. order) :-0.1948909E+00 (-0.2073688E-02) number of electron 674.0000009 magnetization -0.2368312 augmentation part 200.1895904 magnetization -0.1798838 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.308242 electrons x Angstroem Tr[quadrupol] -14400.088611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002780 eV added-field ion interaction -11.781021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95296E-01 rms(broyden)= 0.95277E-01 rms(prec ) = 0.10314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7891 6.9883 2.1054 1.4195 1.4195 1.6596 1.6596 1.3385 1.1086 0.7120 0.7120 0.9822 0.9479 0.9479 0.7723 0.7222 0.6552 0.6552 0.5726 0.4594 0.4594 0.0575 0.4880 0.4328 0.4056 0.3808 0.1564 0.1564 0.3189 0.3189 0.1728 0.1728 0.1833 0.2507 0.2507 0.2163 0.2238 0.2330 0.2707 0.2911 0.2866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.86847019 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402780.11893193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05599950 PAW double counting = 61789.20241533 -60167.97521282 entropy T*S EENTRO = 0.00010905 eigenvalues EBANDS = -2450.86618203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59305467 eV energy without entropy = -416.59316372 energy(sigma->0) = -416.59309102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13244 total energy-change (2. order) :-0.1184169E+00 (-0.6296347E-03) number of electron 674.0000009 magnetization -0.2046543 augmentation part 200.1875858 magnetization -0.1488856 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.317766 electrons x Angstroem Tr[quadrupol] -14400.153283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002954 eV added-field ion interaction -12.145027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57774E-01 rms(broyden)= 0.57766E-01 rms(prec ) = 0.59116E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7925 6.9923 2.1495 1.7263 1.6882 1.6882 1.3703 1.3703 1.1129 0.7674 0.7674 0.9848 0.9302 0.9302 0.7733 0.7277 0.6067 0.6067 0.6079 0.5672 0.4841 0.4841 0.0601 0.4580 0.4294 0.1316 0.1630 0.1726 0.1726 0.3612 0.3522 0.3278 0.3278 0.1869 0.2908 0.2908 0.2693 0.2131 0.2426 0.2426 0.2287 0.2348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.50428983 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402780.60685715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95355562 PAW double counting = 61791.70676783 -60170.48380845 entropy T*S EENTRO = 0.00026858 eigenvalues EBANDS = -2450.02596589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71147158 eV energy without entropy = -416.71174017 energy(sigma->0) = -416.71156111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12782 total energy-change (2. order) :-0.8668375E-01 (-0.7230569E-03) number of electron 674.0000009 magnetization -0.1067019 augmentation part 200.1869343 magnetization -0.0597311 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.320658 electrons x Angstroem Tr[quadrupol] -14400.151884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003008 eV added-field ion interaction -11.298863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27183E-01 rms(broyden)= 0.27165E-01 rms(prec ) = 0.28112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7975 6.9899 2.1849 1.9289 1.7250 1.7250 1.2085 1.2085 0.9137 0.9137 1.1450 1.0270 0.9012 0.9012 0.8476 0.7596 0.7531 0.6388 0.6388 0.5714 0.4844 0.4844 0.5156 0.0611 0.4337 0.1170 0.3721 0.3721 0.3183 0.3183 0.3234 0.1639 0.1747 0.1747 0.2924 0.2924 0.1881 0.2653 0.2489 0.2489 0.2131 0.2330 0.2187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.35039935 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402778.97910212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89286391 PAW double counting = 61790.65281317 -60169.42097610 entropy T*S EENTRO = 0.00030842 eigenvalues EBANDS = -2452.53474001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79815533 eV energy without entropy = -416.79846375 energy(sigma->0) = -416.79825814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13585 total energy-change (2. order) :-0.8709631E-01 (-0.9835426E-03) number of electron 674.0000009 magnetization -0.0473306 augmentation part 200.1875725 magnetization -0.0276987 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.311883 electrons x Angstroem Tr[quadrupol] -14399.945591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002846 eV added-field ion interaction -10.989664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28171E-01 rms(broyden)= 0.28152E-01 rms(prec ) = 0.29053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8139 7.0114 2.3170 2.1849 1.7278 1.7278 1.2591 1.2591 1.3015 0.8414 0.8414 1.0855 1.0855 1.0385 0.9560 0.7572 0.7572 0.6407 0.6407 0.5936 0.5825 0.0614 0.5100 0.4430 0.4430 0.4321 0.1164 0.3717 0.3717 0.3122 0.3122 0.1646 0.1747 0.1747 0.1878 0.3085 0.3004 0.2191 0.2222 0.2235 0.2766 0.2661 0.2479 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.65976138 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402773.53535003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82956079 PAW double counting = 61788.58189159 -60167.32800520 entropy T*S EENTRO = 0.00034224 eigenvalues EBANDS = -2458.33373046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88525164 eV energy without entropy = -416.88559389 energy(sigma->0) = -416.88536572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12662 total energy-change (2. order) :-0.6568109E-01 (-0.3730976E-03) number of electron 674.0000009 magnetization -0.0561416 augmentation part 200.1911039 magnetization -0.0581235 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.298542 electrons x Angstroem Tr[quadrupol] -14399.753140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002607 eV added-field ion interaction -9.628829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29613E-01 rms(broyden)= 0.29610E-01 rms(prec ) = 0.31259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8254 7.0873 2.8113 2.2186 1.7435 1.7435 1.5661 1.2414 1.2414 0.8606 0.8606 1.1007 1.0610 0.9726 0.9726 0.7548 0.7262 0.7262 0.6338 0.6338 0.5767 0.5511 0.0614 0.4393 0.4393 0.4329 0.1179 0.3968 0.3612 0.3612 0.3121 0.3121 0.1646 0.1743 0.1743 0.1881 0.2823 0.2823 0.2170 0.2317 0.2317 0.2665 0.2422 0.2422 0.3036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.02083453 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402767.10513740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76693679 PAW double counting = 61786.98588846 -60165.70677426 entropy T*S EENTRO = 0.00041990 eigenvalues EBANDS = -2466.15337881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95093273 eV energy without entropy = -416.95135263 energy(sigma->0) = -416.95107270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11883 total energy-change (2. order) :-0.5198900E-01 (-0.1800505E-03) number of electron 674.0000009 magnetization -0.0772765 augmentation part 200.1952213 magnetization -0.0821401 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.295055 electrons x Angstroem Tr[quadrupol] -14398.938195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002547 eV added-field ion interaction -21.840966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29847E-01 rms(broyden)= 0.29846E-01 rms(prec ) = 0.31245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8452 6.5265 3.2357 2.6778 1.9469 1.3331 1.3331 1.2279 1.2279 1.0770 1.0770 0.9515 0.8723 0.8723 0.8284 0.6523 0.6523 0.5906 0.5488 0.0596 0.5121 0.3804 0.3804 0.1161 0.3874 0.3874 0.3852 0.3044 0.3044 0.1790 0.1790 0.1758 0.3528 0.2238 0.2238 0.2231 0.2434 0.2689 0.3133 0.2849 0.2916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.80875763 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402762.39211502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71133584 PAW double counting = 61786.10477714 -60164.81691073 entropy T*S EENTRO = 0.00039611 eigenvalues EBANDS = -2458.65944075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00292173 eV energy without entropy = -417.00331784 energy(sigma->0) = -417.00305376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11606 total energy-change (2. order) :-0.3867698E-01 (-0.1939309E-03) number of electron 674.0000009 magnetization -0.0668564 augmentation part 200.1961108 magnetization -0.0684899 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.307399 electrons x Angstroem Tr[quadrupol] -14398.575754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002764 eV added-field ion interaction -29.174853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22742E-01 rms(broyden)= 0.22739E-01 rms(prec ) = 0.25942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8643 6.7591 3.9371 2.6956 1.9575 1.2512 1.2512 1.2283 1.2283 1.2238 1.2238 0.9552 0.8774 0.8774 0.8460 0.6638 0.6638 0.6444 0.0605 0.5289 0.5289 0.0981 0.3777 0.3777 0.4204 0.4204 0.4217 0.3194 0.3194 0.3516 0.1810 0.1810 0.1757 0.3166 0.3166 0.2853 0.2853 0.2678 0.2267 0.2267 0.2231 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.47465301 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402761.81504775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66465474 PAW double counting = 61787.71115049 -60166.42707831 entropy T*S EENTRO = 0.00035717 eigenvalues EBANDS = -2451.89056610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04159870 eV energy without entropy = -417.04195588 energy(sigma->0) = -417.04171776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.3028691E-01 (-0.5771288E-04) number of electron 674.0000009 magnetization -0.0601624 augmentation part 200.1968219 magnetization -0.0639586 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.313996 electrons x Angstroem Tr[quadrupol] -14398.461175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002884 eV added-field ion interaction -32.611505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19310E-01 rms(broyden)= 0.19310E-01 rms(prec ) = 0.20960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8767 6.8356 4.4757 2.6990 1.9349 1.2562 1.2562 1.3217 1.3217 1.2276 1.2276 0.9799 0.8672 0.8672 0.8353 0.7731 0.6643 0.6643 0.5511 0.5511 0.0597 0.0986 0.4644 0.3920 0.3920 0.4163 0.4163 0.3854 0.3200 0.3200 0.1806 0.1806 0.1757 0.3420 0.2266 0.2266 0.2230 0.2422 0.3069 0.3069 0.2672 0.2833 0.2833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.03788106 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402762.01936958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63320908 PAW double counting = 61787.96260474 -60166.68090545 entropy T*S EENTRO = 0.00038221 eigenvalues EBANDS = -2448.24596573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07188561 eV energy without entropy = -417.07226782 energy(sigma->0) = -417.07201302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10486 total energy-change (2. order) :-0.1997271E-01 (-0.3337805E-04) number of electron 674.0000009 magnetization -0.0615774 augmentation part 200.1964730 magnetization -0.0653046 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.320861 electrons x Angstroem Tr[quadrupol] -14398.460558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003012 eV added-field ion interaction -34.281826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18444E-01 rms(broyden)= 0.18443E-01 rms(prec ) = 0.20524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8856 7.0533 4.8198 2.7363 2.0496 1.2678 1.2678 1.2963 1.2963 1.2214 1.2059 1.0815 0.8925 0.8925 0.8479 0.8479 0.6768 0.6768 0.6020 0.0529 0.5520 0.0949 0.4943 0.3897 0.3897 0.4154 0.4154 0.4108 0.3212 0.3212 0.1813 0.1813 0.1794 0.3452 0.2029 0.2204 0.2204 0.3229 0.3136 0.2434 0.2455 0.2671 0.2836 0.2836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.36743323 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402763.04586658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61237993 PAW double counting = 61788.48114742 -60167.20267467 entropy T*S EENTRO = 0.00040243 eigenvalues EBANDS = -2445.54495812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09185832 eV energy without entropy = -417.09226075 energy(sigma->0) = -417.09199246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10053 total energy-change (2. order) :-0.1389915E-01 (-0.1856872E-04) number of electron 674.0000009 magnetization -0.0571188 augmentation part 200.1958769 magnetization -0.0595279 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.325829 electrons x Angstroem Tr[quadrupol] -14398.483283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003106 eV added-field ion interaction -34.812592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17554E-01 rms(broyden)= 0.17554E-01 rms(prec ) = 0.19946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8929 7.0488 5.1434 2.6120 2.2860 1.2057 1.2057 1.3609 1.3609 1.3449 1.2098 1.2098 0.9824 0.8669 0.8669 0.8624 0.6761 0.6761 0.6274 0.0507 0.5659 0.5247 0.0970 0.3901 0.3901 0.4395 0.4164 0.4164 0.3842 0.3178 0.3178 0.1808 0.1808 0.1787 0.1801 0.2160 0.2241 0.2241 0.3528 0.2435 0.3136 0.3009 0.2671 0.2839 0.2839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.83657303 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402763.55309661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59689971 PAW double counting = 61788.72356022 -60167.44611591 entropy T*S EENTRO = 0.00041072 eigenvalues EBANDS = -2444.50426667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10575747 eV energy without entropy = -417.10616819 energy(sigma->0) = -417.10589438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9144 total energy-change (2. order) :-0.1305931E-01 (-0.9140689E-05) number of electron 674.0000009 magnetization -0.0604779 augmentation part 200.1947397 magnetization -0.0614934 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.331221 electrons x Angstroem Tr[quadrupol] -14398.513130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003209 eV added-field ion interaction -35.388702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15863E-01 rms(broyden)= 0.15863E-01 rms(prec ) = 0.17541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9075 6.8451 5.2064 2.6052 1.7213 1.7213 1.5128 1.2194 1.1561 1.0879 1.0879 0.9645 0.8766 0.8164 0.8164 0.6941 0.6019 0.5639 0.5639 0.0441 0.5389 0.0741 0.4643 0.4348 0.4348 0.3419 0.3419 0.3620 0.1680 0.1853 0.1853 0.1804 0.2113 0.3309 0.3131 0.3040 0.2437 0.2491 0.2660 0.2788 0.2876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.26035990 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402764.50428722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58344119 PAW double counting = 61788.96331254 -60167.68806247 entropy T*S EENTRO = 0.00038304 eigenvalues EBANDS = -2442.97424182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11881679 eV energy without entropy = -417.11919983 energy(sigma->0) = -417.11894447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8887 total energy-change (2. order) :-0.8533702E-02 (-0.8340308E-05) number of electron 674.0000009 magnetization -0.0588100 augmentation part 200.1943954 magnetization -0.0570846 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.335838 electrons x Angstroem Tr[quadrupol] -14398.527834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003300 eV added-field ion interaction -35.881947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15273E-01 rms(broyden)= 0.15273E-01 rms(prec ) = 0.16755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9181 6.8361 5.7179 2.7596 1.6785 1.6785 1.6894 1.2260 1.1568 1.0885 1.0885 0.9431 0.9431 0.8229 0.8229 0.7142 0.5760 0.5760 0.6004 0.6004 0.0604 0.0543 0.5159 0.4808 0.3966 0.3966 0.3419 0.3419 0.1671 0.1849 0.1849 0.1795 0.2112 0.3538 0.3261 0.3261 0.2330 0.2460 0.2941 0.2652 0.2784 0.2831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.76702468 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402764.83471283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57307215 PAW double counting = 61788.79057575 -60167.51564474 entropy T*S EENTRO = 0.00038806 eigenvalues EBANDS = -2442.14833160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12735049 eV energy without entropy = -417.12773854 energy(sigma->0) = -417.12747984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7731 total energy-change (2. order) :-0.3246170E-02 (-0.2864899E-05) number of electron 674.0000009 magnetization -0.0526941 augmentation part 200.1943301 magnetization -0.0500117 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.338640 electrons x Angstroem Tr[quadrupol] -14398.542399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003355 eV added-field ion interaction -36.181313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15117E-01 rms(broyden)= 0.15117E-01 rms(prec ) = 0.16589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9383 6.8182 6.2293 2.9957 1.7973 1.6920 1.6920 1.2819 1.1755 1.1045 1.1045 1.0657 0.9151 0.9151 0.8349 0.8349 0.6820 0.5653 0.5653 0.5992 0.5455 0.5292 0.0572 0.0572 0.4102 0.4102 0.3402 0.3402 0.3660 0.1671 0.1860 0.1860 0.1790 0.2074 0.3382 0.2312 0.2420 0.3252 0.3119 0.2913 0.2652 0.2810 0.2749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.46760285 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402765.08765341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56839790 PAW double counting = 61788.58678282 -60167.31088247 entropy T*S EENTRO = 0.00038160 eigenvalues EBANDS = -2441.59550400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13059666 eV energy without entropy = -417.13097825 energy(sigma->0) = -417.13072386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7592 total energy-change (2. order) :-0.3210216E-02 (-0.3980765E-05) number of electron 674.0000009 magnetization -0.0522154 augmentation part 200.1938918 magnetization -0.0482893 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.342426 electrons x Angstroem Tr[quadrupol] -14399.274023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003430 eV added-field ion interaction -23.304208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14124E-01 rms(broyden)= 0.14124E-01 rms(prec ) = 0.15652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9652 6.9585 6.5540 3.4428 1.8982 1.8982 1.8131 1.4216 1.1024 1.1024 1.1236 1.1236 0.9965 0.9091 0.8270 0.8270 0.6841 0.5637 0.5637 0.6234 0.5973 0.0415 0.5255 0.5255 0.0738 0.4034 0.4034 0.3409 0.3409 0.3650 0.1670 0.1794 0.1851 0.1851 0.1984 0.2296 0.2423 0.3286 0.3210 0.3102 0.2921 0.2774 0.2644 0.2711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.34463297 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402766.19185993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56316114 PAW double counting = 61788.10959430 -60166.83209100 entropy T*S EENTRO = 0.00038837 eigenvalues EBANDS = -2453.36791077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13380687 eV energy without entropy = -417.13419524 energy(sigma->0) = -417.13393633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7483 total energy-change (2. order) :-0.1318093E-02 (-0.3197477E-05) number of electron 674.0000009 magnetization -0.0503475 augmentation part 200.1933293 magnetization -0.0449099 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.348123 electrons x Angstroem Tr[quadrupol] -14399.629082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003545 eV added-field ion interaction -17.459940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13564E-01 rms(broyden)= 0.13564E-01 rms(prec ) = 0.14930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9941 7.4666 6.6840 4.0246 2.1503 1.8559 1.7090 1.7090 1.1004 1.1004 1.1363 1.1363 1.0071 0.9199 0.8180 0.8180 0.8509 0.6660 0.5585 0.5585 0.0415 0.0568 0.5855 0.5855 0.5271 0.3458 0.3458 0.4050 0.3917 0.3917 0.3613 0.1674 0.1767 0.1868 0.1868 0.1992 0.2291 0.3261 0.3218 0.2444 0.3000 0.2579 0.2776 0.2709 0.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.18878599 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402766.89151261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56032147 PAW double counting = 61787.84255508 -60166.56377587 entropy T*S EENTRO = 0.00039061 eigenvalues EBANDS = -2458.51216769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13512497 eV energy without entropy = -417.13551558 energy(sigma->0) = -417.13525517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6780 total energy-change (2. order) :-0.6974851E-03 (-0.1929670E-05) number of electron 674.0000009 magnetization -0.0497969 augmentation part 200.1928052 magnetization -0.0437358 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.352517 electrons x Angstroem Tr[quadrupol] -14399.771434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003635 eV added-field ion interaction -15.576762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13078E-01 rms(broyden)= 0.13078E-01 rms(prec ) = 0.14398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9995 7.8100 5.8891 4.1655 2.3991 1.8748 1.5537 1.2149 1.2149 1.1169 1.0130 1.0130 0.8636 0.8636 0.6575 0.6252 0.0469 0.0469 0.5487 0.5487 0.5529 0.4818 0.4449 0.4449 0.3652 0.3652 0.3461 0.3461 0.1675 0.1756 0.1862 0.1862 0.2051 0.2254 0.3331 0.3141 0.2956 0.2543 0.2662 0.2780 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.07187301 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402767.58109791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55892642 PAW double counting = 61787.71665812 -60166.43718172 entropy T*S EENTRO = 0.00038907 eigenvalues EBANDS = -2459.70566750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13582245 eV energy without entropy = -417.13621152 energy(sigma->0) = -417.13595214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6461 total energy-change (2. order) :-0.2714080E-03 (-0.1084611E-05) number of electron 674.0000009 magnetization -0.0481992 augmentation part 200.1923761 magnetization -0.0416139 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.355303 electrons x Angstroem Tr[quadrupol] -14399.806924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003693 eV added-field ion interaction -15.699868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12473E-01 rms(broyden)= 0.12473E-01 rms(prec ) = 0.13748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0227 8.4414 5.8052 4.6835 2.4647 1.8424 1.7261 1.2112 1.2112 1.1268 1.1268 0.9355 0.9251 0.8186 0.8186 0.6583 0.5909 0.5689 0.5689 0.0339 0.5050 0.4802 0.0584 0.4159 0.4159 0.3561 0.3561 0.3223 0.3223 0.1675 0.1750 0.1857 0.1857 0.2051 0.3314 0.2237 0.3100 0.2953 0.2526 0.2648 0.2718 0.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.94870941 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402768.23962029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55821162 PAW double counting = 61787.58362103 -60166.30330748 entropy T*S EENTRO = 0.00039022 eigenvalues EBANDS = -2458.92437643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13609386 eV energy without entropy = -417.13648408 energy(sigma->0) = -417.13622394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6366 total energy-change (2. order) :-0.2349441E-03 (-0.8469539E-06) number of electron 674.0000009 magnetization -0.0477508 augmentation part 200.1920306 magnetization -0.0410534 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.357485 electrons x Angstroem Tr[quadrupol] -14399.830992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003739 eV added-field ion interaction -15.796302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12096E-01 rms(broyden)= 0.12096E-01 rms(prec ) = 0.13395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0457 9.1337 5.8614 5.1344 2.4969 1.8073 1.8073 1.3223 1.1962 1.1962 1.1466 0.9699 0.9699 0.8669 0.8669 0.6522 0.6157 0.0193 0.5257 0.5257 0.0606 0.5239 0.5050 0.4284 0.4284 0.3449 0.3449 0.3809 0.1676 0.1752 0.1864 0.1864 0.2085 0.2085 0.3553 0.3340 0.3224 0.2960 0.2526 0.2862 0.2627 0.2728 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.85223072 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402768.70239051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55763601 PAW double counting = 61787.50454841 -60166.22379320 entropy T*S EENTRO = 0.00039982 eigenvalues EBANDS = -2458.36523809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13632881 eV energy without entropy = -417.13672862 energy(sigma->0) = -417.13646208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6186 total energy-change (2. order) :-0.6423499E-04 (-0.8768417E-06) number of electron 674.0000009 magnetization -0.0467965 augmentation part 200.1917141 magnetization -0.0399397 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.359724 electrons x Angstroem Tr[quadrupol] -14399.797588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003786 eV added-field ion interaction -16.968497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11636E-01 rms(broyden)= 0.11636E-01 rms(prec ) = 0.12941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0582 9.4070 5.9863 5.2387 2.4928 1.8676 1.8676 1.6146 1.2153 1.2153 1.0797 1.0797 0.9805 0.8698 0.8698 0.6577 0.6266 0.5726 0.5726 0.0187 0.0580 0.5124 0.5124 0.4878 0.4326 0.4326 0.3821 0.3484 0.3484 0.1676 0.1748 0.1833 0.1833 0.2049 0.2049 0.3535 0.3334 0.3254 0.2974 0.2817 0.2737 0.2617 0.2524 0.2554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.67998810 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402769.09261854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55667911 PAW double counting = 61787.44088091 -60166.15978282 entropy T*S EENTRO = 0.00039831 eigenvalues EBANDS = -2456.80221616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13639304 eV energy without entropy = -417.13679135 energy(sigma->0) = -417.13652581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5404 total energy-change (2. order) :-0.3390550E-04 (-0.4407038E-06) number of electron 674.0000009 magnetization -0.0438929 augmentation part 200.1914893 magnetization -0.0370338 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.361054 electrons x Angstroem Tr[quadrupol] -14399.751377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003814 eV added-field ion interaction -18.108500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11278E-01 rms(broyden)= 0.11278E-01 rms(prec ) = 0.12480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0964 10.5140 5.9798 5.3032 2.9413 2.2461 1.8884 1.6268 1.2277 1.2277 1.0962 1.0962 0.9678 0.8687 0.8687 0.7520 0.0214 0.0439 0.6400 0.6400 0.6402 0.5705 0.5705 0.4650 0.4372 0.4372 0.4041 0.3814 0.3382 0.3382 0.3539 0.1676 0.1772 0.1822 0.1866 0.1953 0.1953 0.3244 0.3050 0.2996 0.2807 0.2737 0.2517 0.2617 0.2556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.53995679 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402769.30702719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55608095 PAW double counting = 61787.43062742 -60166.14967940 entropy T*S EENTRO = 0.00039491 eigenvalues EBANDS = -2455.44705848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13642695 eV energy without entropy = -417.13682185 energy(sigma->0) = -417.13655858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5730 total energy-change (2. order) :-0.6752329E-05 (-0.5194383E-06) number of electron 674.0000009 magnetization -0.0438929 augmentation part 200.1914893 magnetization -0.0370338 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.362839 electrons x Angstroem Tr[quadrupol] -14399.767525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003851 eV added-field ion interaction -18.198017 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.45040214 Ewald energy TEWEN = 352794.28964474 -Hartree energ DENC = -402769.69741823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55566826 PAW double counting = 61787.39809921 -60166.11722481 entropy T*S EENTRO = 0.00039418 eigenvalues EBANDS = -2454.96663249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13643370 eV energy without entropy = -417.13682788 energy(sigma->0) = -417.13656509 -------------------------------------------------------------------------------------------------------- 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 -73.7133 2 -73.6991 3 -73.7121 4 -73.7053 5 -73.7167 6 -73.7123 7 -73.7147 8 -73.7122 9 -73.7089 10 -73.7035 11 -73.7081 12 -73.6980 13 -73.7060 14 -73.6893 15 -73.7150 16 -73.7109 17 -74.2220 18 -74.2382 19 -74.2285 20 -74.2227 21 -74.2132 22 -74.2286 23 -74.2292 24 -74.2442 25 -74.2322 26 -74.2253 27 -74.2198 28 -74.2207 29 -74.2294 30 -74.2265 31 -74.2189 32 -74.2441 33 -74.2832 34 -74.2160 35 -74.2530 36 -74.2293 37 -74.2049 38 -74.2114 39 -74.2201 40 -74.2111 41 -74.2360 42 -74.2244 43 -74.2329 44 -74.2302 45 -74.2175 46 -74.2271 47 -74.2386 48 -74.2134 49 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-2.2225 1.00000 233 -2.2192 1.00000 234 -2.1661 1.00000 235 -2.1551 1.00000 236 -2.1449 1.00000 237 -2.0904 1.00000 238 -2.0854 1.00000 239 -2.0813 1.00000 240 -2.0718 1.00000 241 -2.0662 1.00000 242 -2.0584 1.00000 243 -1.9992 1.00000 244 -1.9922 1.00000 245 -1.9897 1.00000 246 -1.9878 1.00000 247 -1.9254 1.00000 248 -1.8790 1.00000 249 -1.7303 1.00000 250 -1.7126 1.00000 251 -1.6983 1.00000 252 -1.6806 1.00000 253 -1.6782 1.00000 254 -1.6752 1.00000 255 -1.6397 1.00000 256 -1.6372 1.00000 257 -1.6285 1.00000 258 -1.6158 1.00000 259 -1.6075 1.00000 260 -1.6024 1.00000 261 -1.6002 1.00000 262 -1.5959 1.00000 263 -1.5778 1.00000 264 -1.5756 1.00000 265 -1.5728 1.00000 266 -1.5682 1.00000 267 -1.5597 1.00000 268 -1.5529 1.00000 269 -1.4183 1.00000 270 -1.4043 1.00000 271 -1.3987 1.00000 272 -1.3867 1.00000 273 -1.3817 1.00000 274 -1.3754 1.00000 275 -1.3570 1.00000 276 -1.3390 1.00000 277 -1.3338 1.00000 278 -1.3275 1.00000 279 -1.3172 1.00000 280 -1.2966 1.00000 281 -1.2821 1.00000 282 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71594 E6 (eV) : -19.9413 E8 (eV) : -17.7747 % 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 388489.70438387732.40597************ -412.23387 -54.09333 55.48516 Hartree398780.86571398170.36048************ -253.95749 -33.70307 90.02074 E(xc) -2990.62583 -2991.08157 -3010.42153 -0.57891 -0.06509 -0.14544 Local ************************805382.78886 643.76252 90.48414 -142.64200 n-local 307.17465 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-.320E+01 0.106E-01 0.302E-01 0.360E-01 ----------------------------------------------------------------------------------------------- -.466E+02 0.356E+01 -.130E+02 -.966E-12 -.313E-12 -.100E-10 0.466E+02 -.330E+01 0.828E+01 -.631E-02 -.260E+00 0.476E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00727 6.36866 0.02009 0.006485 0.002812 -0.015323 9.62289 8.76880 0.01221 0.005399 -0.005800 -0.000933 8.23922 6.36973 0.02079 -0.004280 -0.006139 -0.037334 6.85050 8.76974 0.01915 -0.001659 0.001930 -0.023244 12.39436 3.96673 0.02265 0.001513 -0.001805 -0.013373 11.01106 1.56549 0.02906 -0.001607 -0.002680 -0.023585 9.62436 3.96733 0.02182 -0.000001 -0.007654 -0.027369 2.69704 1.56905 0.02460 -0.003267 -0.002698 0.002214 15.16499 8.76881 0.02207 -0.003614 -0.003184 -0.021965 13.77675 6.36837 0.01678 0.003048 0.000209 -0.016430 12.39339 8.76713 0.01864 0.000706 -0.003130 -0.007347 5.46440 6.36953 0.01563 -0.008247 -0.006675 -0.037555 8.23705 1.56362 0.02493 -0.004523 -0.007216 -0.018554 6.85230 3.96532 0.01701 -0.003803 -0.003275 -0.016624 5.46350 1.56561 0.02747 0.011986 0.001313 0.004959 4.07832 3.96484 0.02410 0.003515 0.001265 -0.011450 12.39348 7.16440 2.31550 0.011114 0.002006 -0.000993 11.01026 4.76394 2.31598 0.027418 -0.007820 -0.037196 9.62644 7.16655 2.31491 0.000878 0.006088 -0.034650 13.78149 4.76328 2.31473 0.008715 0.006691 -0.018861 11.01063 9.56424 2.31779 0.005517 -0.000672 0.001919 4.09121 2.36873 2.33638 0.001431 0.009007 -0.012197 8.24288 9.56921 2.31093 0.001750 0.028814 -0.024579 12.40571 2.36560 2.32366 0.015216 0.009490 -0.001590 8.24106 4.76065 2.30887 -0.006388 0.011271 -0.046505 6.85231 7.16589 2.30356 -0.007488 0.006144 -0.039868 5.46874 4.76193 2.30641 -0.005496 0.004374 -0.014625 15.16433 7.16371 2.30711 0.001792 0.000391 -0.018446 9.62499 2.36266 2.31670 0.005875 -0.005713 -0.023325 13.77844 9.56644 2.32118 0.003496 -0.007203 -0.009374 6.85223 2.36465 2.32123 -0.005253 0.006117 -0.006052 16.55371 9.56821 2.31950 0.006108 -0.001876 -0.011094 5.47571 3.16645 4.59155 -0.000817 0.015432 0.035066 4.07736 5.56187 4.55110 0.002457 0.008236 0.034681 2.70141 3.16147 4.58960 0.032132 0.016927 0.038549 12.39122 5.55733 4.57029 0.025468 0.000133 0.012782 6.84897 0.76110 4.58458 0.010932 0.001882 0.006056 11.01029 7.96254 4.57703 0.000175 0.010925 0.017714 4.08141 0.76203 4.58166 0.016362 0.032622 0.022228 13.78269 7.97004 4.56815 0.003950 0.001378 0.014388 9.63269 5.55740 4.56401 0.005643 0.034271 -0.037478 8.24938 3.15169 4.56311 -0.004865 0.025857 -0.044245 6.86113 5.57001 4.53813 0.014614 0.010567 -0.004024 11.02227 3.14920 4.56832 0.018686 -0.002088 -0.014691 8.23722 7.98361 4.55245 0.002909 0.010874 -0.010366 1.31472 0.76647 4.58276 -0.001825 0.021456 0.002060 5.46632 7.97968 4.55617 0.011666 -0.009177 -0.002869 9.62826 0.76279 4.58148 -0.006729 0.006686 0.004473 6.84398 3.96106 6.80880 0.035240 -0.010993 0.077777 5.45725 1.54142 6.89207 0.027528 0.055387 -0.019013 4.04976 3.97328 6.87691 0.059229 0.043118 0.050092 8.24096 1.54786 6.87929 0.005148 0.035869 -0.033258 5.47105 6.39605 6.79599 0.015261 -0.008072 0.007975 15.16562 8.76526 6.88617 -0.001467 0.019660 -0.036131 13.76363 6.37639 6.84494 0.047119 -0.002854 0.006819 12.39290 8.76013 6.88619 0.025256 0.028746 -0.016963 2.69228 1.55566 6.89312 0.007990 0.020490 -0.008752 12.39185 3.95918 6.88653 0.013989 0.012079 -0.040979 11.01384 1.55437 6.88987 -0.009232 0.021882 -0.024439 9.66093 3.95391 6.83744 -0.001894 0.039162 -0.073900 9.63033 8.77154 6.88531 -0.010648 -0.003352 -0.040575 8.27425 6.40875 6.80878 -0.024514 -0.030166 -0.001895 6.85644 8.77386 6.88240 0.016973 -0.005111 -0.057261 11.01738 6.36305 6.88649 -0.016804 0.021909 -0.056800 8.19355 3.80564 9.25585 -0.118045 0.151996 -0.246425 8.02615 5.31466 8.91822 -0.126008 0.044756 -0.124182 5.55195 4.74270 9.41469 -0.040961 0.036828 -0.003922 4.63695 5.98224 9.36212 -0.118769 0.040001 -0.046823 7.50268 4.48451 9.06424 -0.170813 -0.385620 0.078448 4.60671 5.00525 9.37202 0.025421 -0.234982 0.162648 8.77875 3.88214 11.23442 0.425222 0.377125 0.139108 6.59649 5.13224 11.72796 0.801827 -0.221144 -0.019738 7.42694 3.93466 11.74606 -1.064146 -0.257080 0.815216 ----------------------------------------------------------------------------------- total drift: -0.000916 0.004227 -0.007391 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8523700305 eV energy without entropy= -454.8527642140 energy(sigma->0) = -454.85250142 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.215 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 7.203 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.203 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.204 7.792 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.204 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 7.199 7.838 21 0.365 0.272 7.199 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 7.836 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 7.199 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 7.199 7.837 32 0.366 0.274 7.196 7.835 33 0.367 0.277 7.188 7.832 34 0.366 0.273 7.200 7.840 35 0.366 0.275 7.193 7.833 36 0.365 0.273 7.198 7.836 37 0.364 0.272 7.200 7.836 38 0.364 0.271 7.199 7.834 39 0.365 0.273 7.199 7.837 40 0.365 0.272 7.200 7.837 41 0.367 0.274 7.199 7.840 42 0.367 0.275 7.199 7.841 43 0.368 0.276 7.200 7.843 44 0.367 0.275 7.199 7.841 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 7.200 7.838 49 0.360 0.228 7.201 7.789 50 0.374 0.211 7.210 7.795 51 0.360 0.211 7.206 7.778 52 0.375 0.213 7.209 7.797 53 0.375 0.218 7.218 7.812 54 0.375 0.215 7.203 7.794 55 0.377 0.217 7.207 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.214 7.204 7.793 58 0.376 0.216 7.203 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 7.795 62 0.383 0.222 7.220 7.825 63 0.376 0.216 7.202 7.794 64 0.376 0.216 7.203 7.795 65 1.152 0.631 0.352 2.135 66 1.148 0.636 0.346 2.129 67 1.169 0.651 0.349 2.169 68 1.177 0.632 0.351 2.160 69 0.148 0.640 0.000 0.788 70 0.148 0.638 0.000 0.786 71 0.155 0.623 0.000 0.779 72 0.156 0.619 0.000 0.775 73 0.522 0.693 0.112 1.327 -------------------------------------------------- tot 29.47 21.41 462.40 513.28 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 -0.01 -0.01 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): 9729.812 User time (sec): 7848.757 System time (sec): 1881.054 Elapsed time (sec): 9736.733 Maximum memory used (kb): 216324. Average memory used (kb): N/A Minor page faults: 470762 Major page faults: 8 Voluntary context switches: 4440