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 2024.09.26 23:37:33 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- 10 2.77 3 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- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.78 14 2.78 26 2.79 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 10 2.77 1 2.77 18 2.79 20 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.80 24 2.80 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80 29 2.80 8 0.161 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 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 11 2.77 10 2.77 4 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.78 14 2.78 26 2.79 28 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.78 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 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 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 19 2.77 40 2.77 36 2.77 21 2.77 28 2.77 30 2.77 38 2.77 18 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 20 2.77 17 2.77 25 2.77 24 2.77 29 2.77 44 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.75 24 2.77 18 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77 35 2.78 16 2.79 5 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 38 2.77 17 2.77 37 2.77 31 2.77 22 2.77 39 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 27 2.76 31 2.76 35 2.76 33 2.77 39 2.77 23 2.77 24 2.77 20 2.77 21 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 29 2.77 27 2.77 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 47 2.77 19 2.78 25 2.78 23 2.78 4 2.79 3 2.79 12 2.79 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77 33 2.79 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.079- 34 2.76 20 2.77 17 2.77 47 2.77 26 2.77 30 2.77 40 2.77 32 2.77 27 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 25 2.77 18 2.77 31 2.77 48 2.78 24 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 21 2.77 31 2.77 17 2.77 37 2.77 29 2.77 28 2.77 48 2.77 32 2.78 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 30 2.77 33 2.77 25 2.77 21 2.77 29 2.77 37 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.75 48 2.77 29 2.77 26 2.77 46 2.77 28 2.77 30 2.78 23 2.78 24 2.78 6 2.80 4 2.80 9 2.80 33 0.329 0.329 0.158- 49 2.74 22 2.77 37 2.77 31 2.77 39 2.77 34 2.77 43 2.77 35 2.77 42 2.78 27 2.79 51 2.80 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78 43 2.78 47 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 44 2.76 22 2.76 39 2.77 34 2.77 46 2.77 24 2.77 36 2.77 51 2.77 33 2.77 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 41 2.76 18 2.76 20 2.77 17 2.77 34 2.77 35 2.77 44 2.77 38 2.78 55 2.78 40 2.78 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 30 2.77 21 2.77 42 2.77 31 2.78 48 2.78 52 2.79 56 2.80 50 2.80 38 0.578 0.829 0.158- 41 2.77 21 2.77 37 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77 23 2.78 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 25 2.77 38 2.77 43 2.78 42 2.78 44 2.78 60 2.79 45 2.80 64 2.82 42 0.579 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 44 2.77 37 2.77 33 2.78 41 2.78 49 2.78 43 2.78 60 2.79 52 2.82 43 0.328 0.580 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.78 47 2.78 34 2.78 45 2.78 42 2.78 53 2.79 62 2.79 49 2.80 44 0.830 0.328 0.157- 46 2.75 24 2.75 35 2.76 48 2.76 29 2.77 60 2.77 36 2.77 42 2.77 18 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 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.83 46 0.078 0.080 0.158- 44 2.75 45 2.75 35 2.77 39 2.77 47 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 0.830 0.157- 53 2.75 32 2.75 48 2.76 46 2.77 45 2.77 40 2.77 28 2.77 26 2.77 43 2.78 34 2.78 63 2.81 54 2.82 48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 46 2.77 30 2.77 29 2.78 37 2.78 52 2.79 54 2.80 59 2.80 49 0.412 0.412 0.235- 33 2.74 66 2.75 52 2.78 50 2.78 42 2.78 53 2.79 51 2.79 43 2.80 60 2.80 62 2.82 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.80 39 2.80 37 2.80 33 2.81 51 0.159 0.413 0.236- 58 2.75 57 2.77 55 2.77 35 2.77 49 2.79 50 2.80 53 2.80 33 2.80 34 2.81 52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.79 37 2.79 42 2.82 53 0.161 0.664 0.235- 47 2.75 68 2.75 54 2.76 63 2.76 34 2.78 43 2.79 55 2.79 49 2.79 62 2.80 51 2.80 54 0.911 0.913 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 64 2.77 52 2.77 61 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 51 2.77 50 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 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 52 2.77 58 2.77 48 2.80 46 2.81 44 2.82 60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 41 2.79 52 2.79 42 2.79 49 2.80 62 2.81 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.83 62 0.412 0.666 0.234- 66 2.24 61 2.74 64 2.75 45 2.75 41 2.76 63 2.76 43 2.79 53 2.80 60 2.81 49 2.82 63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.544 0.398 0.320- 69 1.00 66 1.66 66 0.450 0.562 0.303- 69 1.06 65 1.66 62 2.24 49 2.75 67 0.252 0.500 0.326- 70 0.99 68 1.57 68 0.104 0.634 0.325- 70 0.98 67 1.57 53 2.75 69 0.446 0.478 0.319- 65 1.00 66 1.06 70 0.152 0.531 0.322- 68 0.98 67 0.99 71 0.597 0.389 0.381- 72 0.327 0.523 0.400- 73 0.473 0.407 0.405- 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 : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660947190 0.663155310 0.000637010 0.411154530 0.913085660 0.000446140 0.411146290 0.663180280 0.000569820 0.160887450 0.913225480 0.000692220 0.911013000 0.412971590 0.000707080 0.911347910 0.162796190 0.000977010 0.661253180 0.412936250 0.000688970 0.161266000 0.163158970 0.000817750 0.910907560 0.913085590 0.000812510 0.910683660 0.663188990 0.000498680 0.660994390 0.912937090 0.000666520 0.160848230 0.663167710 0.000390750 0.661230710 0.162626940 0.000839770 0.411305090 0.412780770 0.000552860 0.411153670 0.162890250 0.000969210 0.161133560 0.412809770 0.000701960 0.744578550 0.745998630 0.079755470 0.745073510 0.495754990 0.079644640 0.494746710 0.746320460 0.079552130 0.994678720 0.495963640 0.079504090 0.494863130 0.995879030 0.079899140 0.245286100 0.246450770 0.080236500 0.244769360 0.996715390 0.079543940 0.995484970 0.246002120 0.079953670 0.495008830 0.495778620 0.079329200 0.244440660 0.746172340 0.079241820 0.244874740 0.495753820 0.079320190 0.994528350 0.745886130 0.079474670 0.745073430 0.245586540 0.079738510 0.744471750 0.995963200 0.079974280 0.494693650 0.245997970 0.079927750 0.994770950 0.995959190 0.080035490 0.328688780 0.329354120 0.157941660 0.077878620 0.578880240 0.156692700 0.078608310 0.328957730 0.157819280 0.828236140 0.578479390 0.157334390 0.578025380 0.078998250 0.157887550 0.578095920 0.829156820 0.157672940 0.328067450 0.079577420 0.157826840 0.827883860 0.829741520 0.157413140 0.579113680 0.578918940 0.156870990 0.579489480 0.328392210 0.156977030 0.328450730 0.579653170 0.156271920 0.829957520 0.327608490 0.157302560 0.326899610 0.831483230 0.156661710 0.078237040 0.079541610 0.157859980 0.077792750 0.829917880 0.157238170 0.828505120 0.078972090 0.157851500 0.411606920 0.411729220 0.234960040 0.411616270 0.161065350 0.237220540 0.159046130 0.412830080 0.236371860 0.662118060 0.161500340 0.236754750 0.160765050 0.664271110 0.234521880 0.911081930 0.912585520 0.237070970 0.909693290 0.663377330 0.235619580 0.661380900 0.912383390 0.237082820 0.161355820 0.161904370 0.237252030 0.911298830 0.412101460 0.236864240 0.911852160 0.161804890 0.237236420 0.664335680 0.411950590 0.235321490 0.411396880 0.913282480 0.236896790 0.412039380 0.666274100 0.234131870 0.161411130 0.913241560 0.236836250 0.661771160 0.662714800 0.236836270 0.543665500 0.398293360 0.319985410 0.449549860 0.562437000 0.303032580 0.252384410 0.499885630 0.326196770 0.103975670 0.633660980 0.324626120 0.446407180 0.478030600 0.318962380 0.152337610 0.531416420 0.322242700 0.597360650 0.388574860 0.380946230 0.326593790 0.522686440 0.399607150 0.472573630 0.406504760 0.405482150 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 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 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 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 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) 0.66094719 0.66315531 0.00063701 0.41115453 0.91308566 0.00044614 0.41114629 0.66318028 0.00056982 0.16088745 0.91322548 0.00069222 0.91101300 0.41297159 0.00070708 0.91134791 0.16279619 0.00097701 0.66125318 0.41293625 0.00068897 0.16126600 0.16315897 0.00081775 0.91090756 0.91308559 0.00081251 0.91068366 0.66318899 0.00049868 0.66099439 0.91293709 0.00066652 0.16084823 0.66316771 0.00039075 0.66123071 0.16262694 0.00083977 0.41130509 0.41278077 0.00055286 0.41115367 0.16289025 0.00096921 0.16113356 0.41280977 0.00070196 0.74457855 0.74599863 0.07975547 0.74507351 0.49575499 0.07964464 0.49474671 0.74632046 0.07955213 0.99467872 0.49596364 0.07950409 0.49486313 0.99587903 0.07989914 0.24528610 0.24645077 0.08023650 0.24476936 0.99671539 0.07954394 0.99548497 0.24600212 0.07995367 0.49500883 0.49577862 0.07932920 0.24444066 0.74617234 0.07924182 0.24487474 0.49575382 0.07932019 0.99452835 0.74588613 0.07947467 0.74507343 0.24558654 0.07973851 0.74447175 0.99596320 0.07997428 0.49469365 0.24599797 0.07992775 0.99477095 0.99595919 0.08003549 0.32868878 0.32935412 0.15794166 0.07787862 0.57888024 0.15669270 0.07860831 0.32895773 0.15781928 0.82823614 0.57847939 0.15733439 0.57802538 0.07899825 0.15788755 0.57809592 0.82915682 0.15767294 0.32806745 0.07957742 0.15782684 0.82788386 0.82974152 0.15741314 0.57911368 0.57891894 0.15687099 0.57948948 0.32839221 0.15697703 0.32845073 0.57965317 0.15627192 0.82995752 0.32760849 0.15730256 0.32689961 0.83148323 0.15666171 0.07823704 0.07954161 0.15785998 0.07779275 0.82991788 0.15723817 0.82850512 0.07897209 0.15785150 0.41160692 0.41172922 0.23496004 0.41161627 0.16106535 0.23722054 0.15904613 0.41283008 0.23637186 0.66211806 0.16150034 0.23675475 0.16076505 0.66427111 0.23452188 0.91108193 0.91258552 0.23707097 0.90969329 0.66337733 0.23561958 0.66138090 0.91238339 0.23708282 0.16135582 0.16190437 0.23725203 0.91129883 0.41210146 0.23686424 0.91185216 0.16180489 0.23723642 0.66433568 0.41195059 0.23532149 0.41139688 0.91328248 0.23689679 0.41203938 0.66627410 0.23413187 0.16141113 0.91324156 0.23683625 0.66177116 0.66271480 0.23683627 0.54366550 0.39829336 0.31998541 0.44954986 0.56243700 0.30303258 0.25238441 0.49988563 0.32619677 0.10397567 0.63366098 0.32462612 0.44640718 0.47803060 0.31896238 0.15233761 0.53141642 0.32224270 0.59736065 0.38857486 0.38094623 0.32659379 0.52268644 0.39960715 0.47257363 0.40650476 0.40548215 position of ions in cartesian coordinates (Angst): 11.00402271 6.36730991 0.01850668 9.62007290 8.76702529 0.01296144 8.23464374 6.36754966 0.01655465 6.84616210 8.76836778 0.02011066 12.38959636 3.96516179 0.02054238 11.00647482 1.56309356 0.02838450 9.62033851 3.96482248 0.02001624 2.69240336 1.56657681 0.02375761 15.16078397 8.76702462 0.02360537 13.77301248 6.36763329 0.01448786 12.38919865 8.76559879 0.01936401 5.45954470 6.36742897 0.01135223 8.23251242 1.56146850 0.02439734 6.84832734 3.96332963 0.01606192 5.46139313 1.56399668 0.02815789 4.07486157 3.96360807 0.02039363 12.39047291 7.16273307 2.31708874 11.00874755 4.76000963 2.31386887 9.62239654 7.16582314 2.31118123 13.77725199 4.76201299 2.30978555 11.00710256 9.56196886 2.32126270 4.08564961 2.36630606 2.33106383 8.23897447 9.56999920 2.31094329 12.40054178 2.36199833 2.32284693 8.23643665 4.76023652 2.30470457 6.84645750 7.16440096 2.30216597 5.46308773 4.75999840 2.30444281 15.16101751 7.16165290 2.30893083 9.62195054 2.35800813 2.31659602 13.77495476 9.56277702 2.32344570 6.84829590 2.36195849 2.32209389 16.54997452 9.56273852 2.32522400 5.46989724 3.16230560 4.58858612 4.07242568 5.55813975 4.55230082 2.69508291 3.15849965 4.58503069 12.38934176 5.55429098 4.57094346 6.84643191 0.75850458 4.58701410 11.00567999 7.96117947 4.58077916 4.07838414 0.76406550 4.58525032 13.77829495 7.96679349 4.57323134 9.62978279 5.55851133 4.55748058 8.24516701 3.15306979 4.56056129 6.85477810 5.56556107 4.54007615 11.01773641 3.14554487 4.57001873 8.23358816 7.98351658 4.55140049 1.30834106 0.76372167 4.58621312 5.46308808 7.96848682 4.56814804 9.62333051 0.75825340 4.58596676 6.84584449 3.95323313 6.82615580 5.45640569 1.54647484 6.89182878 4.05183103 3.96380308 6.86717258 8.23610513 1.55065141 6.87829645 5.46473913 6.37802331 6.81342620 15.15994508 8.76222318 6.88748341 13.76307640 6.36944165 6.84531703 12.39041444 8.76028242 6.88782768 2.68644438 1.55453072 6.89274364 12.38794181 3.95680721 6.88147740 11.00657017 1.55357556 6.89229013 9.64904992 3.95535863 6.83665680 9.62385087 8.76891507 6.88242306 8.26169577 6.39725509 6.80209547 6.85205723 8.76852217 6.88066423 11.01071604 6.36308034 6.88066481 8.23548364 3.82422823 9.29634785 8.10195498 5.40025938 8.80382725 5.56925116 4.79967012 9.47680284 4.66543530 6.08411903 9.43117167 7.59920980 4.58982825 9.26662636 4.63483172 5.10241415 9.36192757 8.77692234 3.73091570 11.06740669 6.51839821 5.01859293 11.60955142 7.49281473 3.90307029 11.78023433 -------------------------------------------------------------------------------------------------------- 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 4628 (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) : 0.4220063E+04 (-0.2538024E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14395.117515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005136 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741757 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -403215.77852271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.25275016 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00055605 eigenvalues EBANDS = 2472.39127548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.06296706 eV energy without entropy = 4220.06241100 energy(sigma->0) = 4220.06278170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.4323424E+04 (-0.3921347E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14395.117515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005136 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741757 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -403215.77852271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.25275016 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00553072 eigenvalues EBANDS = -1851.02620273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.36059793 eV energy without entropy = -103.35506721 energy(sigma->0) = -103.35875436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3235209E+03 (-0.3019314E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14395.117515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005136 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741757 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -403215.77852271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.25275016 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00941972 eigenvalues EBANDS = -2174.56203859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.88148335 eV energy without entropy = -426.89090307 energy(sigma->0) = -426.88462326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.8604509E+01 (-0.8499327E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14395.117515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005136 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741757 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -403215.77852271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.25275016 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01113515 eigenvalues EBANDS = -2183.16826303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.48599236 eV energy without entropy = -435.49712751 energy(sigma->0) = -435.48970408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11096 total energy-change (2. order) :-0.2941407E+00 (-0.2933599E+00) number of electron 674.0000009 magnetization 69.8697532 augmentation part 188.2752876 magnetization 53.6314740 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14395.117515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98417E+01 rms(broyden)= 0.98413E+01 rms(prec ) = 0.99198E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741757 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -403215.77852271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.25275016 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01116189 eigenvalues EBANDS = -2183.46243049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.78013308 eV energy without entropy = -435.79129497 energy(sigma->0) = -435.78385371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9686 total energy-change (2. order) : 0.4543279E+02 (-0.1112676E+02) number of electron 674.0000009 magnetization 67.3339575 augmentation part 199.4509656 magnetization 50.8527569 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.910329 electrons x Angstroem Tr[quadrupol] -14381.666514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024243 eV added-field ion interaction 10.363108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73792E+01 rms(broyden)= 0.73785E+01 rms(prec ) = 0.79820E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8652 0.8652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.99114621 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402365.11736167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.59115677 PAW double counting = 51975.26478460 -50267.23217822 entropy T*S EENTRO = 0.00361402 eigenvalues EBANDS = -2913.53606748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.34733899 eV energy without entropy = -390.35095300 energy(sigma->0) = -390.34854366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11365 total energy-change (2. order) :-0.4263560E+03 (-0.4397157E+02) number of electron 674.0000008 magnetization 65.8927346 augmentation part 181.5815133 magnetization 45.6744807 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.669691 electrons x Angstroem Tr[quadrupol] -14402.148195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.301396 eV added-field ion interaction -75.927222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15133E+02 rms(broyden)= 0.15132E+02 rms(prec ) = 0.20483E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5740 1.0128 0.1352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1276.42366359 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -403163.15055909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.39510297 PAW double counting = 55514.28043283 -53836.19645536 entropy T*S EENTRO = -0.00017459 eigenvalues EBANDS = -2417.14292858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -816.70335144 eV energy without entropy = -816.70317685 energy(sigma->0) = -816.70329324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9945 total energy-change (2. order) : 0.3260049E+03 (-0.1049740E+02) number of electron 674.0000009 magnetization 62.8677308 augmentation part 195.0480659 magnetization 51.2469240 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.425963 electrons x Angstroem Tr[quadrupol] -14398.784165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.059486 eV added-field ion interaction 33.251118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90222E+01 rms(broyden)= 0.90219E+01 rms(prec ) = 0.10141E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6081 1.3512 0.3147 0.1585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.84391307 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402990.19747117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.87868373 PAW double counting = 57354.53422670 -55700.09712602 entropy T*S EENTRO = 0.00616713 eigenvalues EBANDS = -2350.35439718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -490.69843694 eV energy without entropy = -490.70460407 energy(sigma->0) = -490.70049265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) : 0.6518130E+02 (-0.6857535E+01) number of electron 674.0000009 magnetization 59.8863851 augmentation part 199.7184162 magnetization 50.0287610 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.757173 electrons x Angstroem Tr[quadrupol] -14376.967272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016772 eV added-field ion interaction -22.174264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61942E+01 rms(broyden)= 0.61940E+01 rms(prec ) = 0.85194E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7156 1.7136 0.6854 0.3444 0.1192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.46124508 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402299.26288495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.68893417 PAW double counting = 60224.45588653 -58602.03181085 entropy T*S EENTRO = -0.01090515 eigenvalues EBANDS = -2893.50516361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.51713199 eV energy without entropy = -425.50622684 energy(sigma->0) = -425.51349694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) : 0.5598123E+02 (-0.3611692E+01) number of electron 674.0000009 magnetization 57.5112675 augmentation part 200.1153071 magnetization 41.8337388 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.532170 electrons x Angstroem Tr[quadrupol] -14402.500398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.068677 eV added-field ion interaction -54.013311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27309E+01 rms(broyden)= 0.27308E+01 rms(prec ) = 0.35926E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7305 1.8686 0.6667 0.6667 0.3294 0.1212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.57029383 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402926.81123707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.46011069 PAW double counting = 60893.85704555 -59266.38637975 entropy T*S EENTRO = 0.01352354 eigenvalues EBANDS = -2187.92682871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.53590514 eV energy without entropy = -369.54942868 energy(sigma->0) = -369.54041298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10387 total energy-change (2. order) :-0.1287482E+02 (-0.1534087E+01) number of electron 674.0000010 magnetization 56.0669364 augmentation part 201.0632768 magnetization 40.0172041 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.392857 electrons x Angstroem Tr[quadrupol] -14404.202147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004515 eV added-field ion interaction 13.849332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38294E+01 rms(broyden)= 0.38288E+01 rms(prec ) = 0.51115E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7296 2.1816 0.7445 0.5143 0.5143 0.3015 0.1214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.49709823 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402890.19979340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.51466295 PAW double counting = 61581.78173017 -59959.98242921 entropy T*S EENTRO = -0.00205418 eigenvalues EBANDS = -2296.70750498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41072362 eV energy without entropy = -382.40866945 energy(sigma->0) = -382.41003890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9936 total energy-change (2. order) : 0.1013266E+02 (-0.4434013E+00) number of electron 674.0000010 magnetization 54.9631433 augmentation part 201.0750652 magnetization 39.9603763 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.422796 electrons x Angstroem Tr[quadrupol] -14399.003378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005230 eV added-field ion interaction 13.643303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20748E+01 rms(broyden)= 0.20747E+01 rms(prec ) = 0.24816E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6801 2.0997 0.5600 0.5600 0.1214 0.5927 0.5377 0.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.29035461 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402804.78835776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.94731543 PAW double counting = 62103.13310907 -60487.32423495 entropy T*S EENTRO = -0.01623704 eigenvalues EBANDS = -2365.20757913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.27806298 eV energy without entropy = -372.26182593 energy(sigma->0) = -372.27265063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10099 total energy-change (2. order) : 0.1055102E+01 (-0.1334662E+00) number of electron 674.0000010 magnetization 54.1028181 augmentation part 201.0185294 magnetization 38.6342308 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.461587 electrons x Angstroem Tr[quadrupol] -14396.374099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006233 eV added-field ion interaction 12.140646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14302E+01 rms(broyden)= 0.14302E+01 rms(prec ) = 0.16203E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6445 2.0868 0.6437 0.6437 0.1214 0.5191 0.3007 0.4204 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.78669451 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402754.91514007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.40663608 PAW double counting = 61931.09057148 -60313.00844642 entropy T*S EENTRO = -0.00893285 eigenvalues EBANDS = -2414.26191099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.22296147 eV energy without entropy = -371.21402863 energy(sigma->0) = -371.21998386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) :-0.2423545E+01 (-0.8763029E-01) number of electron 674.0000010 magnetization 51.2360374 augmentation part 200.9520559 magnetization 35.4280288 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.461340 electrons x Angstroem Tr[quadrupol] -14395.113864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006226 eV added-field ion interaction 14.887076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12217E+01 rms(broyden)= 0.12217E+01 rms(prec ) = 0.13174E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6986 2.1169 0.9848 0.9848 0.6209 0.4791 0.4791 0.2996 0.1214 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.53313103 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402729.20066487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.04104887 PAW double counting = 61898.60765601 -60279.81872303 entropy T*S EENTRO = -0.00977055 eigenvalues EBANDS = -2443.48675086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.64650662 eV energy without entropy = -373.63673606 energy(sigma->0) = -373.64324977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11763 total energy-change (2. order) :-0.8864454E+01 (-0.2472788E+00) number of electron 674.0000009 magnetization 48.5682499 augmentation part 200.9215839 magnetization 33.3329730 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.376357 electrons x Angstroem Tr[quadrupol] -14391.994009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004144 eV added-field ion interaction 22.250898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14413E+01 rms(broyden)= 0.14412E+01 rms(prec ) = 0.17406E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7216 2.1475 1.1238 1.1238 0.7552 0.5350 0.5350 0.1214 0.3889 0.2834 0.2022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.89903545 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402672.81697312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.08041820 PAW double counting = 61994.41827922 -60375.81690367 entropy T*S EENTRO = -0.00912242 eigenvalues EBANDS = -2509.95326058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.51096012 eV energy without entropy = -382.50183771 energy(sigma->0) = -382.50791932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11388 total energy-change (2. order) :-0.5899285E+01 (-0.2042056E+00) number of electron 674.0000009 magnetization 47.0866990 augmentation part 200.5145401 magnetization 32.0253209 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.271798 electrons x Angstroem Tr[quadrupol] -14392.671710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002161 eV added-field ion interaction 18.502001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14625E+01 rms(broyden)= 0.14625E+01 rms(prec ) = 0.18731E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7065 2.0684 1.1162 1.1162 0.9928 0.5695 0.5695 0.1214 0.4192 0.3029 0.3029 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.15212157 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402718.04507617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.67662675 PAW double counting = 62028.59787005 -60408.78199264 entropy T*S EENTRO = -0.00749494 eigenvalues EBANDS = -2464.68986679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.41024538 eV energy without entropy = -388.40275044 energy(sigma->0) = -388.40774706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10652 total energy-change (2. order) :-0.5883423E+00 (-0.9829927E-01) number of electron 674.0000009 magnetization 44.7547867 augmentation part 200.2067220 magnetization 29.7928397 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.270042 electrons x Angstroem Tr[quadrupol] -14394.351693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002133 eV added-field ion interaction 9.519725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87625E+00 rms(broyden)= 0.87623E+00 rms(prec ) = 0.10763E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7290 1.9425 1.9425 0.8923 0.8923 0.6193 0.6193 0.4956 0.4956 0.1214 0.2957 0.2409 0.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.16987308 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402777.20547264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.96911980 PAW double counting = 61943.17294275 -60321.65927970 entropy T*S EENTRO = -0.00940858 eigenvalues EBANDS = -2398.12392923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.99858773 eV energy without entropy = -388.98917915 energy(sigma->0) = -388.99545153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11067 total energy-change (2. order) :-0.3825970E+01 (-0.9783641E-01) number of electron 674.0000009 magnetization 43.0066473 augmentation part 200.1731888 magnetization 28.9524287 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.218436 electrons x Angstroem Tr[quadrupol] -14395.105984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001396 eV added-field ion interaction 10.307398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74469E+00 rms(broyden)= 0.74467E+00 rms(prec ) = 0.86750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7270 2.0847 2.0847 0.9704 0.6994 0.6994 0.7626 0.4996 0.4996 0.1214 0.3175 0.2826 0.2392 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.95828390 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402788.75417152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.09314489 PAW double counting = 61848.85851180 -60226.81688243 entropy T*S EENTRO = -0.00631531 eigenvalues EBANDS = -2388.84469604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.82455792 eV energy without entropy = -392.81824261 energy(sigma->0) = -392.82245282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10416 total energy-change (2. order) :-0.1976787E+01 (-0.3979148E-01) number of electron 674.0000009 magnetization 40.9972280 augmentation part 200.2985311 magnetization 27.6385055 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.245834 electrons x Angstroem Tr[quadrupol] -14394.596662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001768 eV added-field ion interaction 12.333682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71851E+00 rms(broyden)= 0.71850E+00 rms(prec ) = 0.84739E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7347 2.1194 2.1194 0.8425 0.8425 0.8764 0.8764 0.5253 0.5253 0.1214 0.3580 0.3580 0.2953 0.2348 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.98419597 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402769.39266430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.54605827 PAW double counting = 61808.50410570 -60186.80590778 entropy T*S EENTRO = -0.01224363 eigenvalues EBANDS = -2410.31245571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.80134470 eV energy without entropy = -394.78910106 energy(sigma->0) = -394.79726348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10965 total energy-change (2. order) :-0.2012669E+01 (-0.4019835E-01) number of electron 674.0000009 magnetization 38.2141491 augmentation part 200.3621521 magnetization 25.6450804 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.267618 electrons x Angstroem Tr[quadrupol] -14394.555965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002095 eV added-field ion interaction 14.225084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72706E+00 rms(broyden)= 0.72706E+00 rms(prec ) = 0.85130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7599 2.2709 2.2709 1.1219 1.1219 0.7317 0.7317 0.5526 0.5526 0.4575 0.4575 0.1214 0.2979 0.2895 0.2308 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.87527049 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402762.71448217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.03510263 PAW double counting = 61761.45762657 -60139.77239177 entropy T*S EENTRO = -0.01428921 eigenvalues EBANDS = -2419.36841709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.81401376 eV energy without entropy = -396.79972455 energy(sigma->0) = -396.80925069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11732 total energy-change (2. order) :-0.2365554E+01 (-0.6569061E-01) number of electron 674.0000009 magnetization 34.0001915 augmentation part 200.3694293 magnetization 22.5038009 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.274579 electrons x Angstroem Tr[quadrupol] -14394.773294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002206 eV added-field ion interaction 12.956631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67652E+00 rms(broyden)= 0.67652E+00 rms(prec ) = 0.76445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8430 3.0464 2.4576 1.4175 1.4175 0.7166 0.7166 0.7468 0.5396 0.5396 0.5192 0.1214 0.3253 0.2918 0.2365 0.1900 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.60670692 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402767.69036411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.35664327 PAW double counting = 61679.02217553 -60056.89406826 entropy T*S EENTRO = -0.01583115 eigenvalues EBANDS = -2414.25239709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.17956811 eV energy without entropy = -399.16373696 energy(sigma->0) = -399.17429106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12542 total energy-change (2. order) :-0.3691883E+01 (-0.1246606E+00) number of electron 674.0000009 magnetization 29.3624931 augmentation part 200.2406961 magnetization 19.3883110 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.173201 electrons x Angstroem Tr[quadrupol] -14395.884143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000878 eV added-field ion interaction 7.656129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60013E+00 rms(broyden)= 0.60012E+00 rms(prec ) = 0.66979E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9188 4.5409 2.3342 1.5354 1.5354 0.7471 0.7471 0.7968 0.5354 0.5354 0.5503 0.1214 0.4028 0.2917 0.3164 0.2367 0.1903 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.30753270 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402796.36585031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.72685960 PAW double counting = 61575.64101700 -59952.58398415 entropy T*S EENTRO = -0.01525344 eigenvalues EBANDS = -2382.26933921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.87145102 eV energy without entropy = -402.85619758 energy(sigma->0) = -402.86636654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12762 total energy-change (2. order) :-0.3699450E+01 (-0.1261128E+00) number of electron 674.0000009 magnetization 25.5076627 augmentation part 200.0859974 magnetization 17.2623120 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.033997 electrons x Angstroem Tr[quadrupol] -14397.575278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 1.502772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53197E+00 rms(broyden)= 0.53196E+00 rms(prec ) = 0.57659E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9619 5.6347 2.3709 1.6111 1.6111 0.7712 0.7712 0.7719 0.5382 0.5382 0.6035 0.1214 0.4281 0.3332 0.2927 0.2927 0.2356 0.1903 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.15501947 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402830.52694005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.90546072 PAW double counting = 61486.43512208 -59862.73269014 entropy T*S EENTRO = -0.01970612 eigenvalues EBANDS = -2343.47473401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.57090127 eV energy without entropy = -406.55119515 energy(sigma->0) = -406.56433256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12140 total energy-change (2. order) :-0.2767912E+01 (-0.7434744E-01) number of electron 674.0000009 magnetization 23.2382910 augmentation part 199.9894788 magnetization 16.6477668 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.119642 electrons x Angstroem Tr[quadrupol] -14399.275618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000419 eV added-field ion interaction -5.288616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48762E+00 rms(broyden)= 0.48761E+00 rms(prec ) = 0.50727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9486 6.0145 2.4142 1.6353 1.6353 0.7804 0.7804 0.7466 0.5405 0.5405 0.5974 0.3721 0.3721 0.1214 0.3184 0.2941 0.2351 0.2351 0.1903 0.2004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.36324671 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402859.87786514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.67862716 PAW double counting = 61416.46697639 -59792.36201763 entropy T*S EENTRO = -0.02518081 eigenvalues EBANDS = -2308.27016631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.33881283 eV energy without entropy = -409.31363202 energy(sigma->0) = -409.33041923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11258 total energy-change (2. order) :-0.1411584E+01 (-0.2245007E-01) number of electron 674.0000009 magnetization 22.3636176 augmentation part 199.9437559 magnetization 16.7991709 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.207006 electrons x Angstroem Tr[quadrupol] -14400.382792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001254 eV added-field ion interaction -7.915156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48553E+00 rms(broyden)= 0.48552E+00 rms(prec ) = 0.49448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9038 6.0360 2.4177 1.6371 1.6371 0.7807 0.7807 0.7464 0.5406 0.5406 0.5955 0.1214 0.3633 0.3633 0.3184 0.2947 0.2349 0.2349 0.1903 0.2012 0.0421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.73587236 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402875.88753168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.50002019 PAW double counting = 61371.52905719 -59747.18543429 entropy T*S EENTRO = -0.02762340 eigenvalues EBANDS = -2290.10232355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.75039638 eV energy without entropy = -410.72277298 energy(sigma->0) = -410.74118858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10503 total energy-change (2. order) :-0.4883661E+00 (-0.3938016E-02) number of electron 674.0000009 magnetization 22.9509262 augmentation part 199.9061584 magnetization 17.7337521 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.234834 electrons x Angstroem Tr[quadrupol] -14400.782940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001613 eV added-field ion interaction -8.278564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48605E+00 rms(broyden)= 0.48604E+00 rms(prec ) = 0.49437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8844 6.0113 2.3971 1.6282 1.6282 0.7827 0.7827 0.7366 0.5415 0.5415 0.6077 0.3163 0.4035 0.4035 0.1214 0.3212 0.2946 0.2623 0.2364 0.1903 0.2007 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.37210402 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402879.87449538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07358253 PAW double counting = 61355.43287081 -59731.02330412 entropy T*S EENTRO = -0.03030259 eigenvalues EBANDS = -2285.87678459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23876253 eV energy without entropy = -411.20845994 energy(sigma->0) = -411.22866166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10212 total energy-change (2. order) : 0.1945457E+00 (-0.1500630E-02) number of electron 674.0000009 magnetization 21.2614472 augmentation part 199.7658136 magnetization 15.4482675 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.232549 electrons x Angstroem Tr[quadrupol] -14400.622814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001582 eV added-field ion interaction -9.585672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54093E+00 rms(broyden)= 0.54077E+00 rms(prec ) = 0.56324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8497 5.9825 2.3975 1.6256 1.6256 0.7830 0.7830 0.7379 0.5417 0.5417 0.6052 0.4094 0.4136 0.4136 0.1214 0.3221 0.2944 0.2652 0.2363 0.1903 0.2007 0.1668 0.0354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.06502701 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402881.89024811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.23788436 PAW double counting = 61365.65224286 -59741.29067799 entropy T*S EENTRO = -0.03560101 eigenvalues EBANDS = -2282.47041074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.04421681 eV energy without entropy = -411.00861580 energy(sigma->0) = -411.03234981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11700 total energy-change (2. order) :-0.2174696E+00 (-0.6261007E-02) number of electron 674.0000009 magnetization 21.6921403 augmentation part 199.1854535 magnetization 17.0399458 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.296770 electrons x Angstroem Tr[quadrupol] -14401.510442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002577 eV added-field ion interaction -10.461964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92419E+00 rms(broyden)= 0.92323E+00 rms(prec ) = 0.10561E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8492 6.2044 2.3351 1.5940 1.5940 0.8356 0.7906 0.7906 0.7240 0.5454 0.5454 0.5856 0.4484 0.4484 0.1214 0.3224 0.3003 0.2723 0.2366 0.1903 0.2012 0.1741 0.1359 0.1359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.18774044 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402895.05714656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25126426 PAW double counting = 61349.11400530 -59724.67889402 entropy T*S EENTRO = -0.02602741 eigenvalues EBANDS = -2268.74019517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.26168638 eV energy without entropy = -411.23565897 energy(sigma->0) = -411.25301058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11788 total energy-change (2. order) : 0.3194831E+00 (-0.7560980E-02) number of electron 674.0000009 magnetization 22.2086247 augmentation part 199.1473484 magnetization 17.3048545 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.337900 electrons x Angstroem Tr[quadrupol] -14402.011198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003340 eV added-field ion interaction -12.920102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96174E+00 rms(broyden)= 0.96169E+00 rms(prec ) = 0.10903E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8474 6.1413 2.3396 1.5782 1.5782 1.3348 0.7933 0.7933 0.7397 0.5461 0.5461 0.5729 0.3872 0.3872 0.3532 0.3532 0.1214 0.3245 0.2958 0.2683 0.2366 0.1903 0.1998 0.1668 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.72883908 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402914.38814886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.15036140 PAW double counting = 61355.01395379 -59730.53582419 entropy T*S EENTRO = -0.03108659 eigenvalues EBANDS = -2247.56786470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.94220327 eV energy without entropy = -410.91111669 energy(sigma->0) = -410.93184108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10638 total energy-change (2. order) :-0.1315974E+00 (-0.1126856E-02) number of electron 674.0000009 magnetization 23.5227085 augmentation part 199.1344898 magnetization 18.3419068 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.366465 electrons x Angstroem Tr[quadrupol] -14402.162907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003929 eV added-field ion interaction -15.105688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97125E+00 rms(broyden)= 0.97125E+00 rms(prec ) = 0.11018E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9158 6.2185 2.6442 2.3960 1.5804 1.5804 0.7759 0.7759 0.7422 0.7422 0.7520 0.5395 0.5395 0.5441 0.4335 0.4335 0.1214 0.3303 0.3303 0.2800 0.2446 0.2360 0.1903 0.1979 0.1601 0.1057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.54266480 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402922.85538394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.27398068 PAW double counting = 61355.64985866 -59731.15656328 entropy T*S EENTRO = -0.03239896 eigenvalues EBANDS = -2237.18352546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07380071 eV energy without entropy = -411.04140175 energy(sigma->0) = -411.06300106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13197 total energy-change (2. order) :-0.7221070E+00 (-0.6526794E-02) number of electron 674.0000009 magnetization 26.2630441 augmentation part 199.1106306 magnetization 20.2510652 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.470240 electrons x Angstroem Tr[quadrupol] -14403.010437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006469 eV added-field ion interaction -19.383323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99465E+00 rms(broyden)= 0.99465E+00 rms(prec ) = 0.11321E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0380 7.2850 4.8890 2.3889 1.5721 1.5721 0.9912 0.9912 0.7417 0.7417 0.7308 0.5416 0.5416 0.5290 0.5290 0.4861 0.3524 0.1214 0.3257 0.2804 0.2380 0.2414 0.2414 0.1903 0.1985 0.1618 0.1046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.26248955 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402949.02860475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37237444 PAW double counting = 61349.62654216 -59725.05150923 entropy T*S EENTRO = -0.03363094 eigenvalues EBANDS = -2207.63113572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79590771 eV energy without entropy = -411.76227677 energy(sigma->0) = -411.78469740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17355 total energy-change (2. order) :-0.3702164E+01 (-0.8741121E-01) number of electron 674.0000009 magnetization 28.9467635 augmentation part 199.0656880 magnetization 21.0221139 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.929950 electrons x Angstroem Tr[quadrupol] -14407.287367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025300 eV added-field ion interaction -38.332577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11248E+01 rms(broyden)= 0.11248E+01 rms(prec ) = 0.12789E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1061 7.8513 6.9053 2.2557 1.5243 1.5243 1.0196 1.0196 0.7542 0.7542 0.6894 0.6894 0.5408 0.5408 0.5933 0.4660 0.3867 0.1214 0.3167 0.3167 0.2825 0.2497 0.2370 0.1903 0.1983 0.1724 0.1607 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.29440490 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -403060.19354853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.09470874 PAW double counting = 61323.27504354 -59698.80004259 entropy T*S EENTRO = -0.01802413 eigenvalues EBANDS = -2080.83818030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.49807159 eV energy without entropy = -415.48004745 energy(sigma->0) = -415.49206354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16860 total energy-change (2. order) :-0.2086411E+01 (-0.5349189E-01) number of electron 674.0000009 magnetization 32.9623756 augmentation part 199.0117617 magnetization 23.6321522 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.228987 electrons x Angstroem Tr[quadrupol] -14410.373143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.044187 eV added-field ion interaction -50.658900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11761E+01 rms(broyden)= 0.11761E+01 rms(prec ) = 0.13410E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1343 8.5443 7.6361 2.2250 1.5593 1.5593 1.0088 1.0088 0.8103 0.8103 0.7190 0.7190 0.6277 0.5380 0.5380 0.4382 0.4382 0.1214 0.3182 0.2935 0.2889 0.2478 0.2478 0.2353 0.1902 0.1980 0.1718 0.1617 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.94919436 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -403140.71110348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.27013941 PAW double counting = 61355.18911759 -59731.30275584 entropy T*S EENTRO = -0.00352602 eigenvalues EBANDS = -1989.66311520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58448240 eV energy without entropy = -417.58095638 energy(sigma->0) = -417.58330706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15606 total energy-change (2. order) :-0.4061336E+00 (-0.4338826E-01) number of electron 674.0000009 magnetization 33.2359667 augmentation part 198.5679542 magnetization 21.6112049 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.397810 electrons x Angstroem Tr[quadrupol] -14411.923139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.057160 eV added-field ion interaction -57.617784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18697E+01 rms(broyden)= 0.18694E+01 rms(prec ) = 0.20745E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1143 8.8775 7.7935 2.1693 1.5762 1.5762 0.9821 0.9821 0.8125 0.8125 0.7769 0.7769 0.5378 0.5378 0.5953 0.4440 0.4440 0.3154 0.3154 0.1214 0.2819 0.2429 0.2429 0.2352 0.1902 0.1979 0.1715 0.1618 0.0391 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.97733769 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -403189.51815846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.38111218 PAW double counting = 61397.70125614 -59774.10103344 entropy T*S EENTRO = -0.00028212 eigenvalues EBANDS = -1935.11841477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.99061599 eV energy without entropy = -417.99033387 energy(sigma->0) = -417.99052195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11213 total energy-change (2. order) : 0.9310522E-01 (-0.1254824E-02) number of electron 674.0000009 magnetization 32.4958968 augmentation part 198.5642459 magnetization 20.8089867 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.418743 electrons x Angstroem Tr[quadrupol] -14411.875081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.058885 eV added-field ion interaction -58.480636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18395E+01 rms(broyden)= 0.18395E+01 rms(prec ) = 0.20537E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0799 8.9094 7.7913 2.1701 1.5750 1.5750 0.9828 0.9828 0.8126 0.8126 0.7746 0.7746 0.5378 0.5378 0.5961 0.4440 0.4440 0.3152 0.3152 0.2817 0.2428 0.2428 0.2351 0.1214 0.0482 0.0482 0.1902 0.1979 0.1713 0.1618 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.11276027 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -403191.04578138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.58269312 PAW double counting = 61410.63759851 -59787.00668925 entropy T*S EENTRO = -0.00068223 eigenvalues EBANDS = -1932.86497661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89751077 eV energy without entropy = -417.89682854 energy(sigma->0) = -417.89728336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10847 total energy-change (2. order) : 0.1297284E-01 (-0.1288891E-02) number of electron 674.0000009 magnetization 20.4078655 augmentation part 198.5771964 magnetization 8.8724807 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.409036 electrons x Angstroem Tr[quadrupol] -14411.817929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.058082 eV added-field ion interaction -58.080503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18364E+01 rms(broyden)= 0.18364E+01 rms(prec ) = 0.20490E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0480 9.3852 5.2059 2.0783 1.8314 1.8314 0.9707 0.9487 0.9487 0.8605 0.8605 0.7592 0.7592 0.7160 0.5356 0.5356 0.4458 0.4458 0.4041 0.4041 0.1214 0.3181 0.2980 0.2586 0.2524 0.2524 0.2362 0.1903 0.1982 0.1613 0.1682 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.51369637 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -403185.29464292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.37241318 PAW double counting = 61398.37548971 -59774.83686481 entropy T*S EENTRO = -0.00050365 eigenvalues EBANDS = -1938.70169261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88453794 eV energy without entropy = -417.88403429 energy(sigma->0) = -417.88437005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17786 total energy-change (2. order) : 0.8668800E+00 (-0.1924576E+00) number of electron 674.0000009 magnetization 17.5238003 augmentation part 199.1215844 magnetization 11.6704653 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.122430 electrons x Angstroem Tr[quadrupol] -14409.742398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036857 eV added-field ion interaction -42.917719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10584E+01 rms(broyden)= 0.10579E+01 rms(prec ) = 0.12128E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0690 10.9120 3.2325 1.9554 2.0714 2.0714 1.9796 1.0689 1.0689 0.9438 0.9438 0.7185 0.7185 0.6330 0.6330 0.5378 0.5378 0.4247 0.4247 0.4447 0.1214 0.3398 0.3006 0.3006 0.2588 0.2588 0.2488 0.2357 0.1903 0.1982 0.1613 0.1682 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.69770617 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -403067.72894275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.24824857 PAW double counting = 61272.99209273 -59649.58740173 entropy T*S EENTRO = -0.03366184 eigenvalues EBANDS = -2067.29326591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01765797 eV energy without entropy = -416.98399613 energy(sigma->0) = -417.00643735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16257 total energy-change (2. order) :-0.3512018E+00 (-0.1359622E-01) number of electron 674.0000009 magnetization 16.4992282 augmentation part 199.1230601 magnetization 12.0195253 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -1.161977 electrons x Angstroem Tr[quadrupol] -14408.609840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039500 eV added-field ion interaction -79.098707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10920E+01 rms(broyden)= 0.10920E+01 rms(prec ) = 0.12407E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0757 11.7159 2.5726 2.5726 2.1154 2.1154 1.9794 1.2051 1.2051 0.9074 0.9074 0.7201 0.7201 0.6550 0.6550 0.5390 0.5390 0.4301 0.4301 0.4254 0.3432 0.1214 0.2978 0.2978 0.2584 0.2584 0.2488 0.2351 0.1903 0.1981 0.2038 0.1613 0.1682 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1274.51407462 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -403058.43396716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.36208918 PAW double counting = 61219.31658408 -59596.30037890 entropy T*S EENTRO = -0.03053399 eigenvalues EBANDS = -2039.48429440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36885979 eV energy without entropy = -417.33832579 energy(sigma->0) = -417.35868179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13752 total energy-change (2. order) :-0.4900228E+00 (-0.3587742E-02) number of electron 674.0000009 magnetization 15.3269478 augmentation part 199.1216483 magnetization 11.2746146 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -1.206829 electrons x Angstroem Tr[quadrupol] -14408.495828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042608 eV added-field ion interaction -96.554776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11218E+01 rms(broyden)= 0.11218E+01 rms(prec ) = 0.12669E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0721 12.2291 2.5860 2.5860 2.0823 2.0728 2.0728 1.2903 1.2903 0.8820 0.8820 0.7226 0.7226 0.6559 0.6559 0.5400 0.5400 0.4462 0.4462 0.4067 0.2996 0.2996 0.3273 0.1214 0.2971 0.2619 0.2529 0.2529 0.2364 0.1903 0.1982 0.1612 0.1676 0.1696 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1257.05489811 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -403062.07580790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.92230429 PAW double counting = 61178.55926602 -59555.78251248 entropy T*S EENTRO = -0.02816791 eigenvalues EBANDS = -2018.19642952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85888261 eV energy without entropy = -417.83071470 energy(sigma->0) = -417.84949330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12216 total energy-change (2. order) :-0.2347440E+00 (-0.1946429E-02) number of electron 674.0000009 magnetization 12.7732827 augmentation part 199.1320424 magnetization 9.2695680 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -1.210171 electrons x Angstroem Tr[quadrupol] -14408.168461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042844 eV added-field ion interaction -104.043475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11606E+01 rms(broyden)= 0.11606E+01 rms(prec ) = 0.13009E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0691 12.7029 2.5753 2.5753 2.1740 2.0148 2.0148 1.3763 1.3763 0.8522 0.8522 0.7319 0.7319 0.6526 0.6526 0.5414 0.5414 0.4756 0.4756 0.4071 0.3522 0.3522 0.3272 0.1214 0.2933 0.2784 0.2538 0.2538 0.2447 0.2350 0.1903 0.1982 0.1048 0.1682 0.1611 0.1597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1249.56596218 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -403057.01089656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.60568696 PAW double counting = 61137.70470701 -59515.05384366 entropy T*S EENTRO = -0.02377390 eigenvalues EBANDS = -2015.56903538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.09362656 eV energy without entropy = -418.06985266 energy(sigma->0) = -418.08570193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13559 total energy-change (2. order) : 0.6791693E-02 (-0.5178574E-02) number of electron 674.0000009 magnetization 10.7216327 augmentation part 199.1550018 magnetization 8.3475807 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -1.171652 electrons x Angstroem Tr[quadrupol] -14407.552478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.040160 eV added-field ion interaction -104.227593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12349E+01 rms(broyden)= 0.12349E+01 rms(prec ) = 0.13671E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0423 12.7497 2.5749 2.5749 2.1710 2.0143 2.0143 1.3799 1.3799 0.8506 0.8506 0.7299 0.7299 0.6535 0.6535 0.5416 0.5416 0.4718 0.4718 0.4087 0.3512 0.3512 0.3280 0.1214 0.2931 0.2797 0.2531 0.2531 0.2445 0.2349 0.1903 0.1982 0.0667 0.1681 0.1609 0.1602 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1249.38452817 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -403035.47059323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.20378034 PAW double counting = 61066.01680750 -59443.55791195 entropy T*S EENTRO = -0.01245702 eigenvalues EBANDS = -2036.33855547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.08683487 eV energy without entropy = -418.07437785 energy(sigma->0) = -418.08268253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12555 total energy-change (2. order) : 0.2870836E+00 (-0.2963175E-02) number of electron 674.0000009 magnetization 8.9215341 augmentation part 199.1683015 magnetization 7.3022755 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -1.109589 electrons x Angstroem Tr[quadrupol] -14407.037844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036018 eV added-field ion interaction -98.706605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12671E+01 rms(broyden)= 0.12671E+01 rms(prec ) = 0.13941E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0335 12.8870 2.5797 2.5797 2.1550 2.0220 2.0220 1.3763 1.3763 0.8566 0.8566 0.7242 0.7242 0.6541 0.6541 0.5409 0.5409 0.4696 0.4696 0.3518 0.3518 0.4050 0.3270 0.3270 0.3264 0.1214 0.2943 0.2739 0.2548 0.2548 0.2453 0.2352 0.1903 0.1982 0.1048 0.1682 0.1612 0.1588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1254.90965788 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -403014.19446942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.97960340 PAW double counting = 61028.68747536 -59406.32982857 entropy T*S EENTRO = -0.00450625 eigenvalues EBANDS = -2062.53525050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79975130 eV energy without entropy = -417.79524505 energy(sigma->0) = -417.79824922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12395 total energy-change (2. order) : 0.4389547E+00 (-0.2480344E-02) number of electron 674.0000009 magnetization 7.9413649 augmentation part 199.1841440 magnetization 6.8636340 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -1.037917 electrons x Angstroem Tr[quadrupol] -14406.690602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031515 eV added-field ion interaction -89.234077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12644E+01 rms(broyden)= 0.12644E+01 rms(prec ) = 0.13869E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0605 13.3849 2.6180 2.6180 2.0984 2.0984 2.0888 1.3452 1.3452 0.8025 0.8025 0.8843 0.8843 0.7408 0.7408 0.6497 0.6497 0.5391 0.5391 0.5262 0.5262 0.3943 0.3943 0.3971 0.1214 0.3243 0.2878 0.2878 0.2595 0.2595 0.2468 0.2350 0.2267 0.1903 0.1982 0.1048 0.1682 0.1612 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1264.38668943 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402993.03218273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83871067 PAW double counting = 61010.47434818 -59388.14911022 entropy T*S EENTRO = 0.00175152 eigenvalues EBANDS = -2092.56857020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36079656 eV energy without entropy = -417.36254807 energy(sigma->0) = -417.36138039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11996 total energy-change (2. order) : 0.4580277E+00 (-0.2011543E-02) number of electron 674.0000009 magnetization 7.3089525 augmentation part 199.2039349 magnetization 6.5009300 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.973927 electrons x Angstroem Tr[quadrupol] -14406.285910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027749 eV added-field ion interaction -83.732622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12238E+01 rms(broyden)= 0.12238E+01 rms(prec ) = 0.13442E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0882 14.2593 2.6815 2.6815 2.2052 2.2052 1.9950 1.3319 1.3319 1.1177 1.1177 0.8997 0.8997 0.7502 0.7502 0.6625 0.6625 0.5385 0.5385 0.5799 0.5250 0.4055 0.4055 0.4196 0.1214 0.3314 0.2972 0.2972 0.2620 0.2620 0.2464 0.2464 0.2362 0.1048 0.1903 0.1982 0.1955 0.1682 0.1612 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1269.89191020 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402976.65535321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78089805 PAW double counting = 61020.12226638 -59397.79681878 entropy T*S EENTRO = 0.00648149 eigenvalues EBANDS = -2113.93971984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90276890 eV energy without entropy = -416.90925040 energy(sigma->0) = -416.90492940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12539 total energy-change (2. order) : 0.4784425E+00 (-0.2912066E-02) number of electron 674.0000009 magnetization 5.8763188 augmentation part 199.2270326 magnetization 5.2417226 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.909516 electrons x Angstroem Tr[quadrupol] -14405.894138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024200 eV added-field ion interaction -78.194942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11576E+01 rms(broyden)= 0.11576E+01 rms(prec ) = 0.12774E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1543 16.4108 2.7835 2.7835 2.2939 2.2939 1.8878 1.4332 1.4332 1.3669 1.3669 0.9193 0.9193 0.7585 0.7585 0.6918 0.6918 0.6602 0.5379 0.5379 0.5910 0.4564 0.4083 0.4083 0.3572 0.1214 0.3147 0.2943 0.2943 0.2621 0.2621 0.2483 0.2357 0.2396 0.1982 0.1903 0.1048 0.1612 0.1583 0.1682 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.43313886 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402960.69741274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72915517 PAW double counting = 61048.02825364 -59425.70455924 entropy T*S EENTRO = 0.01078855 eigenvalues EBANDS = -2134.91125742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42432638 eV energy without entropy = -416.43511494 energy(sigma->0) = -416.42792257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14376 total energy-change (2. order) : 0.8227872E+00 (-0.7210863E-02) number of electron 674.0000009 magnetization 3.1626662 augmentation part 199.2545104 magnetization 2.8123768 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.782624 electrons x Angstroem Tr[quadrupol] -14405.090642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017919 eV added-field ion interaction -64.950403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10526E+01 rms(broyden)= 0.10526E+01 rms(prec ) = 0.11726E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2019 18.4700 2.8367 2.8367 2.3330 2.3330 1.5457 1.5457 1.8327 1.3977 1.3977 0.9322 0.9322 0.7668 0.7668 0.7192 0.7192 0.5379 0.5379 0.6310 0.6310 0.4920 0.4920 0.4036 0.4036 0.3667 0.1214 0.3190 0.2901 0.2901 0.2606 0.2606 0.2511 0.2361 0.2361 0.1903 0.1982 0.1048 0.1612 0.1583 0.1682 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.68395978 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402926.40534371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.60861871 PAW double counting = 61093.21444924 -59470.93167054 entropy T*S EENTRO = 0.02192000 eigenvalues EBANDS = -2181.48103949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60153922 eV energy without entropy = -415.62345922 energy(sigma->0) = -415.60884588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15621 total energy-change (2. order) : 0.9078371E+00 (-0.1110018E-01) number of electron 674.0000009 magnetization 1.6462947 augmentation part 200.0632318 magnetization 1.1671408 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.557138 electrons x Angstroem Tr[quadrupol] -14403.475466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009081 eV added-field ion interaction -44.574948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66136E+00 rms(broyden)= 0.65917E+00 rms(prec ) = 0.66644E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1948 19.2628 2.7308 2.7308 2.4146 2.4146 1.8282 1.5558 1.5558 1.3658 1.3658 0.9368 0.9368 0.7729 0.7729 0.7267 0.7267 0.6433 0.6433 0.5380 0.5380 0.4844 0.4844 0.4030 0.4030 0.3752 0.1214 0.3195 0.2895 0.2895 0.2604 0.2604 0.2512 0.2357 0.2357 0.1903 0.1982 0.1048 0.1682 0.1717 0.1613 0.1580 0.1558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.06825230 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402865.32803590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42185626 PAW double counting = 61129.81735234 -59507.62565080 entropy T*S EENTRO = 0.00458698 eigenvalues EBANDS = -2261.73963007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.69370210 eV energy without entropy = -414.69828909 energy(sigma->0) = -414.69523110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13256 total energy-change (2. order) :-0.6362441E+00 (-0.2741531E-02) number of electron 674.0000009 magnetization 1.8229112 augmentation part 200.0969695 magnetization 1.6588586 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.466380 electrons x Angstroem Tr[quadrupol] -14402.744110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006363 eV added-field ion interaction -35.922166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64968E+00 rms(broyden)= 0.64958E+00 rms(prec ) = 0.65553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2021 19.6641 2.8090 2.8090 2.4846 2.4846 1.5673 1.5673 1.8080 1.3644 1.3644 0.9349 0.9349 0.7859 0.7859 0.6887 0.6887 0.5922 0.5922 0.5374 0.5374 0.5716 0.5716 0.5638 0.4072 0.4072 0.3766 0.3766 0.1214 0.3168 0.2911 0.2911 0.2601 0.2601 0.2509 0.2362 0.2362 0.1903 0.1982 0.1048 0.1612 0.1583 0.1682 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.72375251 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402837.62728878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79978957 PAW double counting = 61134.04008763 -59511.92524811 entropy T*S EENTRO = 0.00006203 eigenvalues EBANDS = -2298.02866779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.32994616 eV energy without entropy = -415.33000818 energy(sigma->0) = -415.32996683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11041 total energy-change (2. order) : 0.3679260E-01 (-0.6827103E-03) number of electron 674.0000009 magnetization 2.3968900 augmentation part 200.0976473 magnetization 2.1829436 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.455752 electrons x Angstroem Tr[quadrupol] -14402.682109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006077 eV added-field ion interaction -33.743756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59182E+00 rms(broyden)= 0.59182E+00 rms(prec ) = 0.59771E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2114 19.7036 3.0634 3.0634 2.5247 2.5247 1.5948 1.5948 1.7012 1.3636 1.3636 0.9719 0.9719 0.8241 0.8241 0.7717 0.7717 0.7479 0.7479 0.5380 0.5380 0.5819 0.5551 0.5551 0.5138 0.4033 0.4033 0.3582 0.1214 0.3264 0.3012 0.2921 0.2921 0.2598 0.2598 0.2496 0.2365 0.2365 0.1903 0.1982 0.1048 0.1612 0.1583 0.1682 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.90244858 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402831.98289670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85544243 PAW double counting = 61165.15667101 -59543.07399518 entropy T*S EENTRO = 0.00063267 eigenvalues EBANDS = -2305.83902316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.29315356 eV energy without entropy = -415.29378622 energy(sigma->0) = -415.29336444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12803 total energy-change (2. order) :-0.1294687E+00 (-0.2862332E-02) number of electron 674.0000009 magnetization 1.9377656 augmentation part 200.1092355 magnetization 1.5924976 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.412479 electrons x Angstroem Tr[quadrupol] -14402.375279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004977 eV added-field ion interaction -29.309145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44831E+00 rms(broyden)= 0.44830E+00 rms(prec ) = 0.45649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2076 19.6530 2.4032 2.4032 1.9328 1.9328 2.4025 2.4025 1.5472 0.9978 0.9978 0.8045 0.8045 0.8445 0.8445 0.6664 0.6664 0.6534 0.5150 0.4550 0.4550 0.4571 0.3334 0.3334 0.1125 0.3216 0.3216 0.2986 0.2855 0.2148 0.2148 0.2548 0.2398 0.2398 0.2367 0.1989 0.1904 0.1586 0.1707 0.1707 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.33815907 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402816.99408014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75236032 PAW double counting = 61238.56462813 -59616.56396402 entropy T*S EENTRO = 0.00198452 eigenvalues EBANDS = -2325.20927687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42262221 eV energy without entropy = -415.42460673 energy(sigma->0) = -415.42328372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15086 total energy-change (2. order) :-0.6562786E-01 (-0.4333327E-02) number of electron 674.0000009 magnetization 1.7127064 augmentation part 200.1500597 magnetization 1.4180346 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.278461 electrons x Angstroem Tr[quadrupol] -14401.098837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002268 eV added-field ion interaction -18.124746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45315E+00 rms(broyden)= 0.45314E+00 rms(prec ) = 0.45710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2257 20.2744 2.5519 2.5519 2.3524 2.3524 1.9103 1.9103 1.8058 1.0363 1.0363 0.8581 0.8581 0.9105 0.9105 0.6600 0.6600 0.6574 0.6574 0.5047 0.5047 0.3657 0.3657 0.3896 0.3896 0.3425 0.1144 0.2985 0.2960 0.2525 0.2525 0.2783 0.2482 0.2367 0.2253 0.1753 0.1753 0.1989 0.1891 0.1585 0.1689 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.52526742 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402768.82676082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46028104 PAW double counting = 61250.88888966 -59629.37038255 entropy T*S EENTRO = 0.00085861 eigenvalues EBANDS = -2383.85397022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48825007 eV energy without entropy = -415.48910868 energy(sigma->0) = -415.48853627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12992 total energy-change (2. order) :-0.1266520E+00 (-0.1999549E-02) number of electron 674.0000009 magnetization 1.4190725 augmentation part 200.1843650 magnetization 1.1686595 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.218131 electrons x Angstroem Tr[quadrupol] -14400.382712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001392 eV added-field ion interaction -13.547111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34252E+00 rms(broyden)= 0.34252E+00 rms(prec ) = 0.35025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2446 21.3469 2.5912 2.5912 2.4951 2.4951 1.8224 1.8224 1.6454 1.0456 1.0456 1.0166 1.0166 0.9138 0.9138 0.7262 0.7262 0.6478 0.6478 0.5125 0.5125 0.3800 0.3800 0.4179 0.4179 0.1145 0.3488 0.3488 0.2692 0.2692 0.2991 0.2792 0.2771 0.1666 0.1666 0.2487 0.2315 0.2367 0.1987 0.1895 0.1585 0.1697 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.10377845 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402742.48808331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26894764 PAW double counting = 61292.63021110 -59671.17717900 entropy T*S EENTRO = 0.00057714 eigenvalues EBANDS = -2414.64072092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61490211 eV energy without entropy = -415.61547926 energy(sigma->0) = -415.61509449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13824 total energy-change (2. order) :-0.1503767E+00 (-0.3529538E-02) number of electron 674.0000009 magnetization 1.3798105 augmentation part 200.2210552 magnetization 1.1871644 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.121307 electrons x Angstroem Tr[quadrupol] -14399.107414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000430 eV added-field ion interaction -7.171896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19896E+00 rms(broyden)= 0.19896E+00 rms(prec ) = 0.21013E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2570 22.2016 2.6359 2.6359 2.5700 2.5700 1.8013 1.8013 1.5151 1.1749 1.1749 1.0169 1.0169 0.9386 0.9386 0.7866 0.7866 0.5976 0.5976 0.6000 0.6000 0.3789 0.3789 0.4209 0.4209 0.1127 0.3774 0.3536 0.3536 0.2045 0.2045 0.2996 0.1588 0.1701 0.1701 0.1688 0.1897 0.1996 0.2791 0.2791 0.2490 0.2420 0.2420 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.47995480 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402702.40676702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07057879 PAW double counting = 61351.04824346 -59729.59348527 entropy T*S EENTRO = 0.00003962 eigenvalues EBANDS = -2461.05140997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76527880 eV energy without entropy = -415.76531842 energy(sigma->0) = -415.76529201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13489 total energy-change (2. order) :-0.1967206E+00 (-0.2817149E-02) number of electron 674.0000009 magnetization 1.0153904 augmentation part 200.2358578 magnetization 0.8322165 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.032553 electrons x Angstroem Tr[quadrupol] -14397.776255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -1.827437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11877E+00 rms(broyden)= 0.11877E+00 rms(prec ) = 0.13383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2684 22.8117 2.6399 2.6399 2.7977 1.8149 1.8149 2.1578 2.1578 1.2346 1.2346 1.0106 1.0106 0.8585 0.8585 0.8329 0.8329 0.6454 0.6454 0.6067 0.5894 0.5374 0.4132 0.4132 0.4040 0.4040 0.4037 0.1131 0.3399 0.2069 0.2069 0.3171 0.2895 0.2895 0.1588 0.1701 0.1701 0.1688 0.1898 0.1996 0.2412 0.2412 0.2357 0.2511 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.82481391 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402665.32820238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86372266 PAW double counting = 61420.16541852 -59798.66134392 entropy T*S EENTRO = -0.00023843 eigenvalues EBANDS = -2503.51373660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96199944 eV energy without entropy = -415.96176101 energy(sigma->0) = -415.96191997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12109 total energy-change (2. order) :-0.1818936E+00 (-0.9149394E-03) number of electron 674.0000009 magnetization 0.4344461 augmentation part 200.2445620 magnetization 0.3348364 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.026743 electrons x Angstroem Tr[quadrupol] -14396.867403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 1.501321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14873E+00 rms(broyden)= 0.14873E+00 rms(prec ) = 0.16411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9576 9.5547 2.0619 2.0619 2.5967 2.5967 1.8838 1.8838 1.3832 1.0153 1.0153 1.0982 1.0982 0.6687 0.6687 0.7093 0.7093 0.7069 0.5040 0.5040 0.5293 0.5293 0.3842 0.3842 0.1081 0.1523 0.1523 0.3189 0.2643 0.2643 0.1583 0.1683 0.1698 0.1975 0.2978 0.2891 0.2230 0.2455 0.2455 0.2402 0.2612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.15358167 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402640.80658367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66274228 PAW double counting = 61453.14888717 -59831.62783715 entropy T*S EENTRO = -0.00059376 eigenvalues EBANDS = -2531.36165642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14389308 eV energy without entropy = -416.14329933 energy(sigma->0) = -416.14369516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11995 total energy-change (2. order) :-0.1254852E+00 (-0.9716736E-03) number of electron 674.0000009 magnetization 0.3537744 augmentation part 200.2488459 magnetization 0.3898659 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.043879 electrons x Angstroem Tr[quadrupol] -14396.294794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction 2.463289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15675E+00 rms(broyden)= 0.15675E+00 rms(prec ) = 0.17585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9591 9.5630 2.6988 2.6988 2.0704 2.0704 1.8637 1.8637 1.6433 1.4346 1.0208 1.0208 0.9276 0.7672 0.7672 0.6535 0.6535 0.6415 0.6415 0.5334 0.5334 0.4199 0.4199 0.1204 0.1204 0.3523 0.2796 0.2796 0.3165 0.3165 0.1513 0.1585 0.1687 0.1695 0.1984 0.2871 0.2871 0.2225 0.2481 0.2481 0.2401 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.11551452 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402629.08807593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46273318 PAW double counting = 61453.41359154 -59831.84077593 entropy T*S EENTRO = -0.00051285 eigenvalues EBANDS = -2544.01941960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26937829 eV energy without entropy = -416.26886544 energy(sigma->0) = -416.26920734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) : 0.1651343E-03 (-0.4336047E-03) number of electron 674.0000009 magnetization 0.2076208 augmentation part 200.2359422 magnetization 0.2484560 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.018555 electrons x Angstroem Tr[quadrupol] -14396.218439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 1.041620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13110E+00 rms(broyden)= 0.13110E+00 rms(prec ) = 0.14347E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9611 9.6563 2.0739 2.0739 2.7078 2.7078 1.8243 1.8243 2.0773 1.4876 1.0132 1.0132 0.9153 0.7779 0.7779 0.6582 0.6582 0.6413 0.6413 0.5547 0.5547 0.4680 0.4680 0.3752 0.3752 0.1213 0.1419 0.1419 0.3203 0.2836 0.2836 0.1587 0.1698 0.1676 0.3047 0.1981 0.2908 0.2778 0.2275 0.2275 0.2528 0.2330 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.69389096 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402631.02027205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41695157 PAW double counting = 61448.40662138 -59826.84961856 entropy T*S EENTRO = -0.00063653 eigenvalues EBANDS = -2540.60371672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26921316 eV energy without entropy = -416.26857663 energy(sigma->0) = -416.26900098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11397 total energy-change (2. order) :-0.3258015E-01 (-0.4714083E-03) number of electron 674.0000009 magnetization -0.1245035 augmentation part 200.2267961 magnetization -0.0598130 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.008767 electrons x Angstroem Tr[quadrupol] -14396.256304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.492138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10462E+00 rms(broyden)= 0.10462E+00 rms(prec ) = 0.11654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9708 9.9262 2.8041 2.8041 2.0580 2.0580 1.9825 1.9825 1.9014 1.5638 1.0752 1.0752 0.9277 0.7776 0.7776 0.6587 0.6587 0.6432 0.6432 0.5564 0.5564 0.5445 0.5445 0.4520 0.3860 0.3860 0.1208 0.1419 0.1419 0.3214 0.2662 0.2662 0.1587 0.1678 0.1698 0.3020 0.2886 0.1979 0.2732 0.2314 0.2314 0.2281 0.2510 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16014081 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402634.85863721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34676453 PAW double counting = 61440.66394965 -59819.15367145 entropy T*S EENTRO = -0.00053395 eigenvalues EBANDS = -2535.14737246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30179331 eV energy without entropy = -416.30125936 energy(sigma->0) = -416.30161533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11597 total energy-change (2. order) :-0.2341040E-01 (-0.3816107E-03) number of electron 674.0000009 magnetization -0.3673784 augmentation part 200.2214535 magnetization -0.2387964 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.026799 electrons x Angstroem Tr[quadrupol] -14396.208412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -1.504452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81741E-01 rms(broyden)= 0.81740E-01 rms(prec ) = 0.94001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9863 10.5085 2.1373 2.1373 2.7769 2.7769 2.0776 2.0776 1.6556 1.6556 1.1594 1.1594 0.9710 0.9710 0.7592 0.7592 0.6568 0.6568 0.6794 0.6028 0.6028 0.5236 0.5236 0.4243 0.4243 0.3902 0.1190 0.1402 0.1402 0.3306 0.2852 0.2852 0.1587 0.1680 0.1698 0.1982 0.2269 0.2352 0.2352 0.3022 0.2877 0.2877 0.2726 0.2388 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.14780839 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402636.08040746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28836296 PAW double counting = 61427.67300919 -59806.18411471 entropy T*S EENTRO = -0.00031216 eigenvalues EBANDS = -2532.85711672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32520371 eV energy without entropy = -416.32489156 energy(sigma->0) = -416.32509966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12887 total energy-change (2. order) :-0.2583920E-01 (-0.9070420E-03) number of electron 674.0000009 magnetization -0.1609282 augmentation part 200.2063990 magnetization -0.0022959 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.080078 electrons x Angstroem Tr[quadrupol] -14396.394916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000188 eV added-field ion interaction -4.734364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62903E-01 rms(broyden)= 0.62899E-01 rms(prec ) = 0.71585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9572 8.8028 2.6389 2.6389 2.2833 1.7330 1.7330 1.8960 1.8960 0.9979 0.9979 1.1432 1.1432 1.1239 0.7039 0.7039 0.5852 0.5852 0.6082 0.6082 0.5407 0.3997 0.3997 0.1301 0.1301 0.3611 0.2752 0.2752 0.1503 0.1588 0.1697 0.1682 0.3060 0.2180 0.2180 0.2929 0.2393 0.2393 0.2509 0.2689 0.2731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.91772978 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402645.52544734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21779261 PAW double counting = 61402.83098456 -59781.34388411 entropy T*S EENTRO = -0.00008108 eigenvalues EBANDS = -2520.13570414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35104292 eV energy without entropy = -416.35096184 energy(sigma->0) = -416.35101589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13136 total energy-change (2. order) :-0.2946067E-01 (-0.8324154E-03) number of electron 674.0000009 magnetization 0.6154074 augmentation part 200.1930592 magnetization 0.7007420 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.143015 electrons x Angstroem Tr[quadrupol] -14396.742220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000598 eV added-field ion interaction -8.881982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56179E-01 rms(broyden)= 0.56174E-01 rms(prec ) = 0.62158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9635 7.7599 3.3266 3.3266 1.8325 1.8325 2.2827 1.8410 1.8410 1.3581 1.3581 1.0143 1.0143 1.1056 0.7111 0.7111 0.5908 0.5908 0.5892 0.5892 0.5531 0.4404 0.3838 0.1307 0.1307 0.3507 0.3507 0.2768 0.2768 0.1441 0.1587 0.1682 0.1697 0.2165 0.2165 0.3021 0.2392 0.2392 0.2498 0.2907 0.2647 0.2747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.76970139 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402658.16496574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14279422 PAW double counting = 61393.69461851 -59772.19202156 entropy T*S EENTRO = -0.00022172 eigenvalues EBANDS = -2503.31797548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38050359 eV energy without entropy = -416.38028187 energy(sigma->0) = -416.38042968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14635 total energy-change (2. order) :-0.6189763E-01 (-0.2008461E-02) number of electron 674.0000009 magnetization 0.4785134 augmentation part 200.1683351 magnetization 0.3572326 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.233324 electrons x Angstroem Tr[quadrupol] -14396.988149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001593 eV added-field ion interaction -17.971401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40395E-01 rms(broyden)= 0.40381E-01 rms(prec ) = 0.42711E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9795 7.7456 4.7645 2.1648 2.4144 2.4144 1.9325 1.9325 1.4851 1.4779 1.4779 1.1809 1.0032 1.0032 0.7243 0.7243 0.6087 0.6087 0.6164 0.5543 0.5543 0.5597 0.4221 0.3935 0.1335 0.1335 0.3582 0.1373 0.2765 0.2765 0.3129 0.1586 0.1681 0.1696 0.2033 0.2945 0.2340 0.2340 0.2375 0.2501 0.2685 0.2685 0.2609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.67928831 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402675.79550157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03012320 PAW double counting = 61394.04612027 -59772.49057147 entropy T*S EENTRO = -0.00017001 eigenvalues EBANDS = -2476.59925674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44240121 eV energy without entropy = -416.44223120 energy(sigma->0) = -416.44234454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11242 total energy-change (2. order) :-0.5291331E-01 (-0.1604928E-03) number of electron 674.0000009 magnetization 0.2622035 augmentation part 200.1706735 magnetization 0.1632537 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.235349 electrons x Angstroem Tr[quadrupol] -14396.697827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001620 eV added-field ion interaction -21.638342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29054E-01 rms(broyden)= 0.29054E-01 rms(prec ) = 0.32691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0159 7.2465 7.2465 1.8042 1.8042 2.4242 1.8679 1.8679 1.8951 1.8951 1.5021 1.1844 0.9988 0.9988 0.7370 0.7370 0.6917 0.6917 0.6688 0.5922 0.5922 0.5366 0.5052 0.4217 0.3932 0.1246 0.1246 0.3566 0.2731 0.2731 0.1501 0.1586 0.1680 0.1696 0.3131 0.2949 0.2191 0.2308 0.2308 0.2385 0.2513 0.2565 0.2741 0.2741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.01231861 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402673.15130985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98242755 PAW double counting = 61402.21428092 -59780.65385561 entropy T*S EENTRO = -0.00017146 eigenvalues EBANDS = -2475.58657148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49531452 eV energy without entropy = -416.49514306 energy(sigma->0) = -416.49525737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11225 total energy-change (2. order) :-0.3945156E-01 (-0.1443950E-03) number of electron 674.0000009 magnetization 0.0861992 augmentation part 200.1769071 magnetization 0.0358695 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.217061 electrons x Angstroem Tr[quadrupol] -14396.697936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001378 eV added-field ion interaction -16.071110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30184E-01 rms(broyden)= 0.30183E-01 rms(prec ) = 0.34276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0489 7.9120 7.9120 2.5505 2.4613 1.8614 1.8614 1.2929 1.9745 1.9745 1.4644 0.9965 0.9965 1.1328 1.1328 0.7303 0.7303 0.6831 0.5968 0.5968 0.5887 0.5887 0.5974 0.3988 0.3988 0.1270 0.1270 0.3803 0.3558 0.1453 0.1586 0.1681 0.1698 0.2572 0.2572 0.3130 0.2942 0.2217 0.2275 0.2275 0.2777 0.2707 0.2383 0.2493 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.57979316 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402667.91809605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.94635410 PAW double counting = 61409.61730025 -59788.05216360 entropy T*S EENTRO = -0.00028920 eigenvalues EBANDS = -2486.39523154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53476608 eV energy without entropy = -416.53447689 energy(sigma->0) = -416.53466969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2629185E-01 (-0.9207850E-04) number of electron 674.0000009 magnetization -0.0473113 augmentation part 200.1788107 magnetization -0.0580880 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.210020 electrons x Angstroem Tr[quadrupol] -14396.679982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001290 eV added-field ion interaction -14.296566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31200E-01 rms(broyden)= 0.31199E-01 rms(prec ) = 0.35433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0001 8.0421 5.0739 1.6326 1.6326 1.8505 1.8505 2.1360 2.0326 2.0326 1.4340 0.8654 0.8654 0.8833 0.8833 0.6679 0.6679 0.6294 0.6294 0.6304 0.5205 0.3963 0.3963 0.1247 0.1247 0.2954 0.2954 0.3412 0.3412 0.1523 0.1586 0.1677 0.1690 0.2815 0.2815 0.2895 0.2680 0.2379 0.2379 0.2431 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.35442546 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402666.35763832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.93199637 PAW double counting = 61410.93757324 -59789.37825584 entropy T*S EENTRO = -0.00044859 eigenvalues EBANDS = -2489.73627705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56105794 eV energy without entropy = -416.56060935 energy(sigma->0) = -416.56090841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10750 total energy-change (2. order) :-0.1722019E-01 (-0.4054296E-04) number of electron 674.0000009 magnetization -0.1125925 augmentation part 200.1790264 magnetization -0.0990026 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.222091 electrons x Angstroem Tr[quadrupol] -14396.799288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001443 eV added-field ion interaction -14.455675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26040E-01 rms(broyden)= 0.26040E-01 rms(prec ) = 0.30480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0232 9.2695 5.0603 1.6297 1.6297 1.8427 1.8427 2.0977 2.0977 1.9028 1.8069 0.8992 0.8992 0.9517 0.8283 0.6854 0.6854 0.6679 0.6679 0.5436 0.5436 0.4891 0.3919 0.1174 0.1275 0.2915 0.2915 0.1532 0.1594 0.1685 0.1685 0.3461 0.3415 0.2799 0.2799 0.2975 0.2341 0.2341 0.2746 0.2501 0.2652 0.2375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.19516357 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402669.08468695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.91398430 PAW double counting = 61405.65086059 -59784.09839379 entropy T*S EENTRO = -0.00041880 eigenvalues EBANDS = -2486.84235384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57827813 eV energy without entropy = -416.57785933 energy(sigma->0) = -416.57813853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11009 total energy-change (2. order) :-0.1443335E-01 (-0.3853574E-04) number of electron 674.0000009 magnetization -0.0660070 augmentation part 200.1780010 magnetization -0.0399231 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.231501 electrons x Angstroem Tr[quadrupol] -14396.845317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001568 eV added-field ion interaction -15.068162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24379E-01 rms(broyden)= 0.24379E-01 rms(prec ) = 0.28599E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0207 9.4348 5.1287 1.6181 1.6181 1.8685 1.8685 2.0476 2.0476 1.9548 1.9548 0.9226 0.9226 1.0005 0.7440 0.7440 0.7935 0.6767 0.6767 0.5456 0.5456 0.5004 0.4093 0.1257 0.1257 0.2960 0.2960 0.3651 0.1482 0.3401 0.3401 0.1587 0.1679 0.1694 0.2788 0.2788 0.2896 0.2169 0.2723 0.2549 0.2470 0.2373 0.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.58255165 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402670.94738273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89873714 PAW double counting = 61403.76433609 -59782.21314232 entropy T*S EENTRO = -0.00045611 eigenvalues EBANDS = -2484.36492199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59271148 eV energy without entropy = -416.59225537 energy(sigma->0) = -416.59255944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) :-0.5058944E-02 (-0.2016694E-04) number of electron 674.0000009 magnetization -0.0944140 augmentation part 200.1763362 magnetization -0.0789286 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.240644 electrons x Angstroem Tr[quadrupol] -14396.930799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001694 eV added-field ion interaction -15.663278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22724E-01 rms(broyden)= 0.22724E-01 rms(prec ) = 0.26760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0253 9.7862 4.8485 1.6285 1.6285 2.3469 2.3469 1.9012 1.9012 1.8259 1.8259 0.9690 0.9690 1.0215 0.8032 0.8032 0.7426 0.7043 0.7043 0.6207 0.6207 0.5266 0.4297 0.1105 0.3984 0.1512 0.1512 0.1585 0.1694 0.1694 0.2726 0.2726 0.1952 0.3349 0.3349 0.3053 0.3053 0.2991 0.2854 0.2672 0.2331 0.2331 0.2436 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.98730977 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402673.62508046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89521587 PAW double counting = 61403.36436179 -59781.81295265 entropy T*S EENTRO = -0.00046629 eigenvalues EBANDS = -2481.09372524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59777042 eV energy without entropy = -416.59730413 energy(sigma->0) = -416.59761499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10686 total energy-change (2. order) :-0.3699375E-02 (-0.2361310E-04) number of electron 674.0000009 magnetization -0.0889268 augmentation part 200.1748886 magnetization -0.0675295 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.252555 electrons x Angstroem Tr[quadrupol] -14397.001461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001866 eV added-field ion interaction -17.192047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21728E-01 rms(broyden)= 0.21728E-01 rms(prec ) = 0.25531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0340 10.1662 4.6600 2.7940 1.6307 1.6307 1.8881 1.8881 2.2149 1.9349 1.9349 1.2604 0.9327 0.9327 0.8625 0.8625 0.6654 0.6654 0.6870 0.6870 0.6409 0.6409 0.4586 0.3875 0.3875 0.1312 0.1429 0.1429 0.1585 0.1694 0.1694 0.1809 0.2819 0.2819 0.3311 0.3122 0.2956 0.2956 0.2313 0.2313 0.2418 0.2418 0.2621 0.2854 0.2965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.45836814 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402676.76273774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89409068 PAW double counting = 61401.16765521 -59779.61751397 entropy T*S EENTRO = -0.00047757 eigenvalues EBANDS = -2476.42842134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60146980 eV energy without entropy = -416.60099223 energy(sigma->0) = -416.60131061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9770 total energy-change (2. order) :-0.1487659E-02 (-0.1245654E-04) number of electron 674.0000009 magnetization 0.1547034 augmentation part 200.1739654 magnetization 0.1750214 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.262536 electrons x Angstroem Tr[quadrupol] -14397.009351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002016 eV added-field ion interaction -19.438131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20833E-01 rms(broyden)= 0.20833E-01 rms(prec ) = 0.24433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9895 9.3179 5.2116 2.9682 1.5054 1.5054 2.0004 1.6390 1.6390 1.1977 0.8161 0.8161 0.8276 0.8276 0.7725 0.7725 0.5718 0.5718 0.5616 0.5616 0.4992 0.3718 0.3718 0.0727 0.3458 0.3458 0.1531 0.1531 0.1660 0.1743 0.1698 0.3234 0.2599 0.2599 0.2889 0.2889 0.2703 0.2381 0.2381 0.2456 0.2579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.21213426 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402679.23335371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89269009 PAW double counting = 61401.72335674 -59780.17234909 entropy T*S EENTRO = -0.00049773 eigenvalues EBANDS = -2471.71250481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60295745 eV energy without entropy = -416.60245972 energy(sigma->0) = -416.60279154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12912 total energy-change (2. order) : 0.1829173E-02 (-0.7215682E-04) number of electron 674.0000009 magnetization 0.1360405 augmentation part 200.1681903 magnetization 0.1025788 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.279366 electrons x Angstroem Tr[quadrupol] -14397.129104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002283 eV added-field ion interaction -20.684212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20183E-01 rms(broyden)= 0.20182E-01 rms(prec ) = 0.22571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0031 9.9583 5.3238 3.0472 1.6463 1.6463 1.9873 1.7834 1.7834 1.1613 0.8320 0.8320 0.8650 0.8062 0.7516 0.7516 0.4305 0.4305 0.0290 0.5512 0.5512 0.5509 0.5509 0.1523 0.1523 0.4271 0.4014 0.1582 0.1683 0.1700 0.1747 0.2300 0.2350 0.3032 0.2435 0.2577 0.2601 0.2722 0.2819 0.2819 0.3415 0.3471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.96578633 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402683.81658140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.88777333 PAW double counting = 61404.23304895 -59782.67770700 entropy T*S EENTRO = -0.00053814 eigenvalues EBANDS = -2465.88047713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60112828 eV energy without entropy = -416.60059014 energy(sigma->0) = -416.60094890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7077 total energy-change (2. order) : 0.3010456E-03 (-0.2025040E-05) number of electron 674.0000009 magnetization 0.1110100 augmentation part 200.1679440 magnetization 0.0813344 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.281788 electrons x Angstroem Tr[quadrupol] -14397.149072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002323 eV added-field ion interaction -20.863533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19039E-01 rms(broyden)= 0.19039E-01 rms(prec ) = 0.21442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0297 10.5080 6.1517 3.2646 1.9815 1.8562 1.8562 1.6214 1.6214 1.1577 0.8838 0.8838 0.9060 0.8108 0.7371 0.7371 0.4255 0.4255 0.5786 0.5786 0.5370 0.5370 0.0072 0.4148 0.4148 0.3500 0.3500 0.2143 0.2143 0.1540 0.1540 0.1687 0.1701 0.1742 0.3026 0.2813 0.2813 0.2373 0.2373 0.2496 0.2567 0.2732 0.2801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.78642594 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402684.45251631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.88765993 PAW double counting = 61403.50207908 -59781.94781145 entropy T*S EENTRO = -0.00055105 eigenvalues EBANDS = -2465.06368018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60082724 eV energy without entropy = -416.60027619 energy(sigma->0) = -416.60064355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6408 total energy-change (2. order) : 0.1241685E-03 (-0.8329515E-06) number of electron 674.0000009 magnetization 0.0829118 augmentation part 200.1677933 magnetization 0.0588146 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.283217 electrons x Angstroem Tr[quadrupol] -14397.161076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002347 eV added-field ion interaction -20.969326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18049E-01 rms(broyden)= 0.18048E-01 rms(prec ) = 0.20513E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0269 10.7065 6.1491 2.8773 2.1284 1.9876 1.7952 1.4861 1.4861 1.1838 1.0193 1.0193 0.6025 0.6025 0.9148 0.8404 0.7365 0.7365 0.5655 0.5655 0.0534 0.5363 0.5363 0.4720 0.4720 0.1159 0.3548 0.3548 0.3347 0.3347 0.1580 0.1794 0.1682 0.1730 0.1695 0.3002 0.2521 0.2521 0.2372 0.2372 0.2497 0.2599 0.2739 0.2798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.68060843 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402684.81219343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.88750721 PAW double counting = 61402.75563286 -59781.20262640 entropy T*S EENTRO = -0.00056094 eigenvalues EBANDS = -2464.59663759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60070307 eV energy without entropy = -416.60014213 energy(sigma->0) = -416.60051609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6995 total energy-change (2. order) : 0.4831093E-03 (-0.2336009E-05) number of electron 674.0000009 magnetization 0.0509621 augmentation part 200.1671195 magnetization 0.0326216 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.288686 electrons x Angstroem Tr[quadrupol] -14397.165344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002438 eV added-field ion interaction -22.235547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16497E-01 rms(broyden)= 0.16497E-01 rms(prec ) = 0.18969E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0259 10.6916 6.1401 2.9024 2.1284 1.9955 1.8168 1.4766 1.4766 1.3404 0.8060 0.8060 1.0338 1.0338 0.9205 0.8439 0.7274 0.7274 0.5750 0.5750 0.5492 0.5492 0.5162 0.0868 0.4510 0.1150 0.3343 0.3343 0.3527 0.3527 0.1568 0.1782 0.1668 0.1709 0.1694 0.3215 0.2163 0.3034 0.2374 0.2504 0.2504 0.2522 0.2572 0.2731 0.2790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.41429591 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402686.18106201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.88755771 PAW double counting = 61401.34966140 -59779.79680316 entropy T*S EENTRO = -0.00058329 eigenvalues EBANDS = -2461.96085331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60021996 eV energy without entropy = -416.59963666 energy(sigma->0) = -416.60002553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7337 total energy-change (2. order) : 0.4011115E-03 (-0.3147139E-05) number of electron 674.0000009 magnetization -0.0186626 augmentation part 200.1663244 magnetization -0.0296540 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.295475 electrons x Angstroem Tr[quadrupol] -14397.196192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002554 eV added-field ion interaction -23.640061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14928E-01 rms(broyden)= 0.14928E-01 rms(prec ) = 0.17368E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9773 10.4897 3.4876 3.4876 1.8054 1.8054 1.4081 1.4081 1.3050 0.7749 0.7749 0.8752 0.8752 0.8830 0.6794 0.6794 0.7179 0.7179 0.6285 0.6285 0.5282 0.0794 0.4070 0.4070 0.3438 0.3438 0.3393 0.3393 0.1442 0.1553 0.1691 0.1753 0.1753 0.2001 0.3009 0.2831 0.2717 0.2717 0.2478 0.2382 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.00966588 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402688.18223863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.88788922 PAW double counting = 61400.28743672 -59778.73280616 entropy T*S EENTRO = -0.00058320 eigenvalues EBANDS = -2458.55674947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59981885 eV energy without entropy = -416.59923564 energy(sigma->0) = -416.59962445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8785 total energy-change (2. order) : 0.4968068E-03 (-0.6225157E-05) number of electron 674.0000009 magnetization -0.0175777 augmentation part 200.1658376 magnetization -0.0127472 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.300998 electrons x Angstroem Tr[quadrupol] -14397.267628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002650 eV added-field ion interaction -24.081975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13921E-01 rms(broyden)= 0.13921E-01 rms(prec ) = 0.16899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9663 10.4924 3.4895 3.4895 1.8333 1.8333 1.4165 1.4165 1.2647 0.7760 0.7760 0.9015 0.9015 0.8804 0.6905 0.6905 0.7137 0.7137 0.6432 0.6432 0.5491 0.0802 0.4443 0.3617 0.3617 0.3841 0.3841 0.3345 0.1445 0.1552 0.1693 0.1761 0.1761 0.1925 0.3010 0.2895 0.2798 0.2711 0.2711 0.2477 0.2383 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.56765554 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402690.02373892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.88786663 PAW double counting = 61399.65972968 -59778.10322042 entropy T*S EENTRO = -0.00058738 eigenvalues EBANDS = -2456.27459395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59932204 eV energy without entropy = -416.59873466 energy(sigma->0) = -416.59912625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6831 total energy-change (2. order) : 0.1294856E-03 (-0.1845727E-05) number of electron 674.0000009 magnetization -0.0182895 augmentation part 200.1652072 magnetization -0.0139409 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.305808 electrons x Angstroem Tr[quadrupol] -14397.258918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002736 eV added-field ion interaction -25.379175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12959E-01 rms(broyden)= 0.12959E-01 rms(prec ) = 0.15471E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9559 10.4883 3.4179 3.4179 1.8029 1.8029 1.4632 1.4632 1.3096 0.7914 0.7914 0.9753 0.9753 0.8777 0.7821 0.7821 0.6903 0.6903 0.6520 0.5685 0.5685 0.4711 0.0875 0.3986 0.3986 0.3844 0.3844 0.3321 0.1521 0.1521 0.1692 0.1734 0.1734 0.1936 0.2160 0.2962 0.3028 0.2838 0.2715 0.2715 0.2492 0.2368 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.27037049 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402691.11981138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.88770934 PAW double counting = 61398.89897660 -59777.34146434 entropy T*S EENTRO = -0.00057317 eigenvalues EBANDS = -2453.88196690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59919255 eV energy without entropy = -416.59861939 energy(sigma->0) = -416.59900150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7067 total energy-change (2. order) : 0.2519608E-03 (-0.2944125E-05) number of electron 674.0000009 magnetization -0.0214917 augmentation part 200.1643392 magnetization -0.0175174 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.311871 electrons x Angstroem Tr[quadrupol] -14397.260135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002845 eV added-field ion interaction -26.812832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12204E-01 rms(broyden)= 0.12204E-01 rms(prec ) = 0.14390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9559 10.4154 3.4584 3.4584 1.8866 1.8866 1.4893 1.3869 1.3869 1.2971 0.8484 0.8484 0.8751 0.8751 0.6784 0.6784 0.7302 0.7302 0.6597 0.6597 0.6513 0.5545 0.4472 0.0896 0.3953 0.3953 0.3394 0.3394 0.1532 0.1532 0.1730 0.1730 0.1691 0.1697 0.3277 0.1978 0.2987 0.2399 0.2431 0.2492 0.2849 0.2665 0.2665 0.2765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.83660415 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402692.56934491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.88784856 PAW double counting = 61397.66421673 -59776.10775093 entropy T*S EENTRO = -0.00059076 eigenvalues EBANDS = -2450.99749023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59894059 eV energy without entropy = -416.59834983 energy(sigma->0) = -416.59874367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7858 total energy-change (2. order) : 0.2517961E-03 (-0.4655744E-05) number of electron 674.0000009 magnetization -0.0017128 augmentation part 200.1631886 magnetization 0.0032325 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.320042 electrons x Angstroem Tr[quadrupol] -14397.292375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002996 eV added-field ion interaction -28.470217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11123E-01 rms(broyden)= 0.11122E-01 rms(prec ) = 0.13122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9587 10.4749 3.5565 3.5565 1.9694 1.9694 1.5062 1.5062 0.8704 0.8704 1.3514 1.2884 0.7112 0.7112 0.8801 0.7464 0.7464 0.8090 0.6972 0.6972 0.6543 0.5859 0.4852 0.0857 0.3993 0.3993 0.3679 0.1907 0.1907 0.1622 0.1622 0.1691 0.1698 0.1794 0.3323 0.3323 0.2696 0.2696 0.3069 0.2415 0.2441 0.2488 0.2746 0.2746 0.2674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.17906804 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402694.89376615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.88729288 PAW double counting = 61396.99069063 -59775.43427879 entropy T*S EENTRO = -0.00058786 eigenvalues EBANDS = -2447.01467433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59868880 eV energy without entropy = -416.59810093 energy(sigma->0) = -416.59849284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7519 total energy-change (2. order) : 0.1224623E-03 (-0.3751082E-05) number of electron 674.0000009 magnetization -0.0140654 augmentation part 200.1620385 magnetization -0.0129787 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.326554 electrons x Angstroem Tr[quadrupol] -14397.303451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003120 eV added-field ion interaction -30.023879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99548E-02 rms(broyden)= 0.99546E-02 rms(prec ) = 0.11766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8896 8.0912 2.7163 2.7163 1.8150 1.8150 1.7743 1.3985 1.3985 1.0285 0.8928 0.8928 0.7910 0.7910 0.7208 0.7208 0.6073 0.6073 0.6268 0.5530 0.5530 0.0912 0.1122 0.4196 0.4196 0.3724 0.1687 0.1687 0.1760 0.1760 0.1918 0.3240 0.2997 0.2997 0.3085 0.2745 0.2745 0.2411 0.2429 0.2525 0.2616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.62528324 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402696.74296964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.88669659 PAW double counting = 61397.17174008 -59775.61527550 entropy T*S EENTRO = -0.00060240 eigenvalues EBANDS = -2443.61100550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59856634 eV energy without entropy = -416.59796394 energy(sigma->0) = -416.59836554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7381 total energy-change (2. order) : 0.3034829E-03 (-0.3331978E-05) number of electron 674.0000009 magnetization -0.0174092 augmentation part 200.1611122 magnetization -0.0130932 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.331644 electrons x Angstroem Tr[quadrupol] -14397.909353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003218 eV added-field ion interaction -19.607386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90294E-02 rms(broyden)= 0.90292E-02 rms(prec ) = 0.10807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9038 8.0710 3.2183 3.2183 1.6609 1.6609 1.7478 1.5333 1.3780 0.9632 0.9632 0.7808 0.7808 0.8431 0.8431 0.8455 0.5938 0.5938 0.6484 0.5847 0.5847 0.0815 0.4460 0.1222 0.4166 0.3849 0.3849 0.3318 0.3318 0.1682 0.1682 0.1753 0.1753 0.1971 0.3190 0.2897 0.2757 0.2757 0.2409 0.2449 0.2509 0.2621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.04167767 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402698.40183338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.88617430 PAW double counting = 61396.74869640 -59775.19309354 entropy T*S EENTRO = -0.00060608 eigenvalues EBANDS = -2452.36684501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59826285 eV energy without entropy = -416.59765677 energy(sigma->0) = -416.59806082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6172 total energy-change (2. order) : 0.6625940E-04 (-0.1106489E-05) number of electron 674.0000009 magnetization -0.0101841 augmentation part 200.1605439 magnetization -0.0050963 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.335087 electrons x Angstroem Tr[quadrupol] -14398.136425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003285 eV added-field ion interaction -15.811819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86049E-02 rms(broyden)= 0.86048E-02 rms(prec ) = 0.10099E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9145 8.3557 3.3296 3.3296 1.7778 1.7778 1.7968 1.5809 1.3687 1.0150 1.0150 0.8610 0.8610 0.7732 0.7732 0.8102 0.5940 0.5940 0.6442 0.6442 0.6581 0.0594 0.5175 0.1046 0.4129 0.3915 0.3915 0.1676 0.1685 0.1742 0.1742 0.1925 0.3291 0.3291 0.3196 0.2396 0.2449 0.2505 0.2649 0.2649 0.2749 0.2862 0.2892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.83717760 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402699.00669252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.88530347 PAW double counting = 61396.66808403 -59775.11225355 entropy T*S EENTRO = -0.00061415 eigenvalues EBANDS = -2455.55676826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59819659 eV energy without entropy = -416.59758244 energy(sigma->0) = -416.59799188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7093 total energy-change (2. order) : 0.5669811E-04 (-0.2253013E-05) number of electron 674.0000009 magnetization -0.0084503 augmentation part 200.1595970 magnetization -0.0047419 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.340680 electrons x Angstroem Tr[quadrupol] -14398.185670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003395 eV added-field ion interaction -16.075746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79683E-02 rms(broyden)= 0.79681E-02 rms(prec ) = 0.93087E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9134 8.7273 3.3251 3.3251 1.7457 1.7457 1.7833 1.5526 1.4227 1.1136 0.9051 0.9051 0.8793 0.8506 0.8506 0.7852 0.6288 0.6288 0.6682 0.6682 0.6644 0.0302 0.5146 0.0996 0.4221 0.4221 0.3835 0.3345 0.3345 0.1675 0.1685 0.1752 0.1752 0.1928 0.2040 0.3218 0.2980 0.2980 0.2724 0.2724 0.2444 0.2529 0.2529 0.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.57314027 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402700.19847795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.88463705 PAW double counting = 61396.60920542 -59775.05326836 entropy T*S EENTRO = -0.00062556 eigenvalues EBANDS = -2454.10031754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59813989 eV energy without entropy = -416.59751433 energy(sigma->0) = -416.59793137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) : 0.5581391E-04 (-0.6639116E-06) number of electron 674.0000009 magnetization -0.0082658 augmentation part 200.1592077 magnetization -0.0048208 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.342849 electrons x Angstroem Tr[quadrupol] -14398.158345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003439 eV added-field ion interaction -17.201046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74830E-02 rms(broyden)= 0.74829E-02 rms(prec ) = 0.87411E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9136 8.9654 3.3140 3.3140 1.7392 1.7392 1.7908 1.4422 1.4422 1.2407 1.0091 1.0091 0.8767 0.8767 0.6372 0.6372 0.8336 0.7574 0.6318 0.6318 0.6493 0.0373 0.5553 0.5164 0.4406 0.3684 0.3490 0.3490 0.1929 0.1929 0.1765 0.1663 0.1678 0.1694 0.1937 0.3260 0.3061 0.3061 0.2842 0.2842 0.2734 0.2613 0.2499 0.2499 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.44779687 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402700.78254843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.88450346 PAW double counting = 61396.52705967 -59774.97071216 entropy T*S EENTRO = -0.00062638 eigenvalues EBANDS = -2452.39112391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59808408 eV energy without entropy = -416.59745770 energy(sigma->0) = -416.59787529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6364 total energy-change (2. order) : 0.9236419E-04 (-0.1231719E-05) number of electron 674.0000009 magnetization -0.0244315 augmentation part 200.1585416 magnetization -0.0209230 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.346170 electrons x Angstroem Tr[quadrupol] -14398.089752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003506 eV added-field ion interaction -19.433302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67633E-02 rms(broyden)= 0.67632E-02 rms(prec ) = 0.79398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 8.0885 3.0194 3.0194 2.0358 2.0358 1.5394 1.5394 1.2731 0.5088 0.5088 0.9786 0.9786 0.8476 0.8476 0.8035 0.8035 0.0203 0.6736 0.6736 0.5746 0.5746 0.4029 0.3819 0.3819 0.1667 0.1692 0.1722 0.1790 0.1989 0.3624 0.2971 0.2971 0.3251 0.3251 0.2870 0.2870 0.2732 0.2595 0.2458 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.21547393 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402701.67050001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.88401545 PAW double counting = 61396.42468204 -59774.86795400 entropy T*S EENTRO = -0.00062979 eigenvalues EBANDS = -2449.27064613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59799172 eV energy without entropy = -416.59736193 energy(sigma->0) = -416.59778179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7246 total energy-change (2. order) : 0.7727463E-04 (-0.3259364E-05) number of electron 674.0000009 magnetization -0.0206327 augmentation part 200.1574990 magnetization -0.0138178 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.351664 electrons x Angstroem Tr[quadrupol] -14397.979363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003618 eV added-field ion interaction -22.889461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57160E-02 rms(broyden)= 0.57157E-02 rms(prec ) = 0.67039E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9221 8.5295 3.2615 2.9922 1.9367 1.9367 1.5487 1.4496 0.6729 0.6729 1.1283 1.0074 1.0074 0.8695 0.8409 0.8102 0.8102 0.6838 0.6838 0.6386 0.0212 0.5620 0.4923 0.3880 0.3880 0.3762 0.3579 0.3579 0.1680 0.1709 0.1709 0.1813 0.1989 0.3269 0.2986 0.2986 0.2797 0.2450 0.2678 0.2642 0.2517 0.2577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.75920263 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402702.87653682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.88193358 PAW double counting = 61396.19156937 -59774.63416313 entropy T*S EENTRO = -0.00063701 eigenvalues EBANDS = -2444.60684985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59791444 eV energy without entropy = -416.59727743 energy(sigma->0) = -416.59770211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6712 total energy-change (2. order) :-0.2009765E-06 (-0.1804975E-05) number of electron 674.0000009 magnetization -0.0206327 augmentation part 200.1574990 magnetization -0.0138178 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.354775 electrons x Angstroem Tr[quadrupol] -14397.853971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003682 eV added-field ion interaction -26.267462 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.38113695 Ewald energy TEWEN = 352722.73693348 -Hartree energ DENC = -402703.80109962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.88102424 PAW double counting = 61396.04272295 -59774.48425663 entropy T*S EENTRO = -0.00064282 eigenvalues EBANDS = -2440.30436651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59791464 eV energy without entropy = -416.59727182 energy(sigma->0) = -416.59770037 -------------------------------------------------------------------------------------------------------- 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 -73.7128 2 -73.7020 3 -73.7080 4 -73.7082 5 -73.7172 6 -73.7136 7 -73.7133 8 -73.7175 9 -73.7129 10 -73.7021 11 -73.7098 12 -73.6964 13 -73.7097 14 -73.6975 15 -73.7190 16 -73.7114 17 -74.2216 18 -74.2367 19 -74.2265 20 -74.2244 21 -74.2161 22 -74.2344 23 -74.2255 24 -74.2473 25 -74.2320 26 -74.2236 27 -74.2225 28 -74.2199 29 -74.2308 30 -74.2257 31 -74.2232 32 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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) -37.70241 E6 (eV) : -19.9344 E8 (eV) : -17.7681 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65228 1353.65228 1353.65228 Ewald 388371.75762387615.81183************ -484.58796 -139.48599 27.00537 Hartree398671.70545398060.51535************ -300.28971 -96.42532 74.40039 E(xc) -2989.95887 -2990.41615 -3009.45344 -0.75234 -0.22512 -0.23750 Local ************************805079.91940 761.12828 240.71243 -102.89596 n-local 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-.702E+01 0.395E-02 0.239E-01 -.927E-02 ----------------------------------------------------------------------------------------------- -.489E+02 -.385E-01 -.117E+02 -.171E-12 0.142E-12 0.102E-10 0.488E+02 0.163E+00 0.573E+01 0.206E-01 -.121E+00 0.597E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00402 6.36731 0.01851 0.003756 -0.002330 -0.010009 9.62007 8.76703 0.01296 0.002529 -0.003900 0.000223 8.23464 6.36755 0.01655 -0.003704 -0.004339 -0.028963 6.84616 8.76837 0.02011 -0.001647 -0.003349 -0.017557 12.38960 3.96516 0.02054 0.006216 -0.005494 -0.014352 11.00647 1.56309 0.02838 -0.000976 -0.003055 -0.009096 9.62034 3.96482 0.02002 -0.000853 -0.004930 -0.022709 2.69240 1.56658 0.02376 0.000119 0.005956 0.000049 15.16078 8.76702 0.02361 0.003761 -0.002552 -0.010031 13.77301 6.36763 0.01449 0.002023 -0.001208 -0.007140 12.38920 8.76560 0.01936 0.002022 -0.004873 0.001908 5.45954 6.36743 0.01135 0.000494 -0.004143 -0.015786 8.23251 1.56147 0.02440 0.001135 -0.001077 -0.008152 6.84833 3.96333 0.01606 -0.002670 -0.001294 -0.015095 5.46139 1.56400 0.02816 0.000815 -0.001655 0.001086 4.07486 3.96361 0.02039 0.001417 -0.001312 -0.015651 12.39047 7.16273 2.31709 0.003059 -0.002722 0.000765 11.00875 4.76001 2.31387 0.004079 0.001519 -0.025203 9.62240 7.16582 2.31118 -0.000276 0.004230 -0.011604 13.77725 4.76201 2.30979 0.012594 0.003316 0.005744 11.00710 9.56197 2.32126 -0.000732 0.001708 0.003055 4.08565 2.36631 2.33106 0.005556 0.011757 -0.001661 8.23897 9.57000 2.31094 -0.000337 0.007196 -0.010138 12.40054 2.36200 2.32285 0.003056 0.009957 0.001402 8.23644 4.76024 2.30470 -0.001664 0.007202 -0.023648 6.84646 7.16440 2.30217 0.006403 0.003956 -0.006424 5.46309 4.76000 2.30444 -0.001477 0.009200 0.001231 15.16102 7.16165 2.30893 0.004332 -0.000663 -0.003356 9.62195 2.35801 2.31660 0.000022 0.005665 -0.010064 13.77495 9.56278 2.32345 0.006685 0.001812 -0.008047 6.84830 2.36196 2.32209 0.002004 0.004723 -0.009430 16.54997 9.56274 2.32522 0.003720 0.001109 -0.008969 5.46990 3.16231 4.58859 -0.002071 0.009025 -0.022791 4.07243 5.55814 4.55230 0.016422 0.008906 0.003680 2.69508 3.15850 4.58503 0.030746 0.015250 0.017746 12.38934 5.55429 4.57094 0.003899 0.009313 -0.015184 6.84643 0.75850 4.58701 0.007211 0.010882 -0.012487 11.00568 7.96118 4.58078 0.005136 0.013703 -0.022628 4.07838 0.76407 4.58525 0.002447 0.003701 -0.011280 13.77829 7.96679 4.57323 0.003550 -0.002926 -0.007991 9.62978 5.55851 4.55748 0.002234 0.008568 -0.037101 8.24517 3.15307 4.56056 -0.025466 0.024414 -0.007808 6.85478 5.56556 4.54008 0.006728 -0.015020 -0.000264 11.01774 3.14554 4.57002 -0.006406 0.022811 -0.022967 8.23359 7.98352 4.55140 0.004972 0.004627 -0.025216 1.30834 0.76372 4.58621 0.005862 0.001490 -0.021884 5.46309 7.96849 4.56815 0.002122 -0.000065 -0.028496 9.62333 0.75825 4.58597 -0.002686 0.010250 -0.021749 6.84584 3.95323 6.82616 0.048753 0.069625 0.150562 5.45641 1.54647 6.89183 0.018409 0.022306 -0.005722 4.05183 3.96380 6.86717 0.058034 0.046406 0.055826 8.23611 1.55065 6.87830 0.010539 0.030738 -0.004386 5.46474 6.37802 6.81343 0.020957 0.017091 -0.030656 15.15995 8.76222 6.88748 0.012500 0.004297 -0.016449 13.76308 6.36944 6.84532 0.012168 0.010305 0.012540 12.39041 8.76028 6.88783 0.004691 0.013293 -0.012861 2.68644 1.55453 6.89274 0.009889 0.006388 -0.013711 12.38794 3.95681 6.88148 0.003879 0.014402 -0.024561 11.00657 1.55358 6.89229 0.000787 0.015404 -0.028010 9.64905 3.95536 6.83666 -0.031829 0.017416 -0.032281 9.62385 8.76892 6.88242 -0.004982 -0.003524 -0.031889 8.26170 6.39726 6.80210 -0.027920 -0.086530 0.144397 6.85206 8.76852 6.88066 0.005146 -0.006853 -0.035865 11.01072 6.36308 6.88066 0.001794 0.006419 -0.041448 8.23548 3.82423 9.29635 -0.169369 0.869468 -0.388103 8.10195 5.40026 8.80383 -0.829920 -1.640727 0.736726 5.56925 4.79967 9.47680 -0.212050 0.289977 -0.044820 4.66544 6.08412 9.43117 0.016022 -0.369528 -0.013102 7.59921 4.58983 9.26663 0.269853 1.073221 -2.208593 4.63483 5.10241 9.36193 0.167638 -0.000449 0.144977 8.77692 3.73092 11.06741 -0.680784 0.250083 1.458819 6.51840 5.01859 11.60955 1.797237 -1.221998 0.253167 7.49281 3.90307 11.78023 -0.617605 0.417432 0.489483 ----------------------------------------------------------------------------------- total drift: -0.001367 0.003420 -0.009815 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.3003229555 eV energy without entropy= -454.2996801342 energy(sigma->0) = -454.30010868 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.792 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 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 7.202 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.204 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.203 7.792 15 0.375 0.215 7.201 7.792 16 0.375 0.214 7.202 7.792 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.198 7.836 20 0.366 0.274 7.199 7.838 21 0.365 0.272 7.198 7.836 22 0.366 0.273 7.197 7.837 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.836 25 0.366 0.274 7.198 7.838 26 0.366 0.274 7.198 7.838 27 0.366 0.274 7.199 7.838 28 0.365 0.273 7.198 7.837 29 0.366 0.274 7.198 7.837 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.276 7.190 7.832 34 0.366 0.274 7.200 7.839 35 0.366 0.275 7.193 7.834 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.835 38 0.364 0.271 7.199 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.836 41 0.367 0.274 7.198 7.840 42 0.366 0.274 7.198 7.839 43 0.367 0.275 7.199 7.841 44 0.366 0.275 7.198 7.840 45 0.366 0.274 7.202 7.842 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.196 7.836 48 0.365 0.273 7.199 7.837 49 0.362 0.219 7.206 7.787 50 0.374 0.212 7.208 7.794 51 0.363 0.212 7.206 7.781 52 0.375 0.214 7.206 7.796 53 0.372 0.217 7.216 7.804 54 0.375 0.214 7.204 7.793 55 0.377 0.216 7.207 7.800 56 0.376 0.215 7.201 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.377 0.217 7.214 7.808 61 0.377 0.217 7.200 7.794 62 0.384 0.226 7.217 7.827 63 0.375 0.215 7.203 7.793 64 0.376 0.216 7.203 7.794 65 1.146 0.636 0.351 2.133 66 1.072 0.562 0.285 1.920 67 1.153 0.635 0.342 2.130 68 1.167 0.616 0.343 2.126 69 0.149 0.635 0.000 0.784 70 0.148 0.637 0.000 0.785 71 0.156 0.620 0.000 0.776 72 0.157 0.615 0.000 0.772 73 0.526 0.681 0.100 1.308 -------------------------------------------------- tot 29.37 21.27 462.29 512.92 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 -0.02 -0.02 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): 7823.666 User time (sec): 6417.870 System time (sec): 1405.796 Elapsed time (sec): 7839.875 Maximum memory used (kb): 216776. Average memory used (kb): N/A Minor page faults: 206437 Major page faults: 0 Voluntary context switches: 4233