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 2024.09.27 06:12:23 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 2.77 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 2.77 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- 40 2.77 19 2.77 36 2.77 21 2.77 28 2.77 38 2.77 30 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 36 2.77 18 2.77 28 2.77 22 2.77 27 2.77 17 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 33 2.76 35 2.76 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 27 2.77 29 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 40 2.77 30 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 2.76 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 37 2.77 31 2.77 17 2.77 29 2.77 28 2.77 48 2.77 32 2.77 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 33 2.77 30 2.77 25 2.77 21 2.77 29 2.77 37 2.77 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 2.77 23 2.78 24 2.78 6 2.80 4 2.80 9 2.80 33 0.329 0.329 0.158- 49 2.75 22 2.76 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- 22 2.76 44 2.76 39 2.77 34 2.77 24 2.77 46 2.77 36 2.77 33 2.77 51 2.77 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 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 2.77 48 2.78 52 2.80 56 2.80 50 2.80 38 0.578 0.829 0.158- 21 2.77 41 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 36 2.76 62 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 41 2.78 33 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 42 2.78 45 2.78 53 2.79 62 2.79 49 2.80 44 0.830 0.328 0.157- 46 2.75 24 2.75 29 2.76 35 2.76 48 2.76 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 46 2.75 62 2.76 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 2.82 46 0.078 0.079 0.158- 44 2.75 45 2.75 35 2.77 39 2.77 47 2.77 24 2.77 32 2.77 48 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 0.828 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- 66 2.74 33 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 2.79 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 2.79 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 2.80 42 2.82 53 0.161 0.664 0.235- 47 2.75 68 2.76 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 52 2.79 41 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 2.82 62 0.412 0.666 0.234- 66 2.24 61 2.74 64 2.75 45 2.76 63 2.76 41 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 0.541 0.401 0.320- 69 0.96 66 1.62 66 0.450 0.561 0.303- 69 1.04 65 1.62 62 2.24 49 2.74 67 0.252 0.500 0.326- 70 1.00 68 1.57 68 0.104 0.634 0.325- 70 0.99 67 1.57 53 2.76 69 0.448 0.478 0.319- 65 0.96 66 1.04 70 0.152 0.532 0.322- 68 0.99 67 1.00 71 0.599 0.388 0.381- 72 0.328 0.521 0.399- 73 0.471 0.407 0.406- 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) 0.660945280 0.663146080 0.000633810 0.411154800 0.913076380 0.000450890 0.411134180 0.663168750 0.000559120 0.160881930 0.913211700 0.000694110 0.911013000 0.412958860 0.000698900 0.911334830 0.162786460 0.000975130 0.661244340 0.412925980 0.000681220 0.161248050 0.163160250 0.000812940 0.910910570 0.913079070 0.000820710 0.910678780 0.663188470 0.000498410 0.660989150 0.912929570 0.000673030 0.160849170 0.663156950 0.000391480 0.661221620 0.162630180 0.000839310 0.411293860 0.412778590 0.000552550 0.411149720 0.162883390 0.000966080 0.161126810 0.412808250 0.000686490 0.744573840 0.745986580 0.079758620 0.745058050 0.495744850 0.079638260 0.494726280 0.746320600 0.079551100 0.994682000 0.495958820 0.079503600 0.494845320 0.995875090 0.079905580 0.245259010 0.246450760 0.080217270 0.244757100 0.996698470 0.079548420 0.995455070 0.245993980 0.079951760 0.494979550 0.495795080 0.079327570 0.244439280 0.746164940 0.079259520 0.244845550 0.495762430 0.079327830 0.994536180 0.745873190 0.079488490 0.745064370 0.245580790 0.079741640 0.744476740 0.995954630 0.079975390 0.494686390 0.245987540 0.079922020 0.994782680 0.995917380 0.080047820 0.328660710 0.329310080 0.157894960 0.077897750 0.578863130 0.156696550 0.078604190 0.328949910 0.157806490 0.828213540 0.578477770 0.157320480 0.578030370 0.079003940 0.157878370 0.578084500 0.829160960 0.157659140 0.328055820 0.079556810 0.157814510 0.827884140 0.829709230 0.157414300 0.579090960 0.578904760 0.156860290 0.579412070 0.328428520 0.156989940 0.328461160 0.579569590 0.156300620 0.829872140 0.327647350 0.157302150 0.326921230 0.831428090 0.156665240 0.078231150 0.079493040 0.157847390 0.077823380 0.829821670 0.157262470 0.828491370 0.078952260 0.157845220 0.411658180 0.411790740 0.235070410 0.411627370 0.161081020 0.237209200 0.159158010 0.412784360 0.236360540 0.662090100 0.161546780 0.236776980 0.160833650 0.664142010 0.234562920 0.911095110 0.912543470 0.237071440 0.909693370 0.663334680 0.235622630 0.661363640 0.912373870 0.237074670 0.161356640 0.161863250 0.237231800 0.911271280 0.412087540 0.236843730 0.911821600 0.161799450 0.237223830 0.664165370 0.411937470 0.235371840 0.411389010 0.913216450 0.236877570 0.412041660 0.666027120 0.234212580 0.161428450 0.913164050 0.236827460 0.661746360 0.662682760 0.236810320 0.541026490 0.401177530 0.319840430 0.450226900 0.561166210 0.302991210 0.252433540 0.500483220 0.326369990 0.103965910 0.634399070 0.324857660 0.447581870 0.478376530 0.318696420 0.151959520 0.531661750 0.322061130 0.599032980 0.387545520 0.380706100 0.327733700 0.521229010 0.399130390 0.471385450 0.406674390 0.406322950 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) 0.66094528 0.66314608 0.00063381 0.41115480 0.91307638 0.00045089 0.41113418 0.66316875 0.00055912 0.16088193 0.91321170 0.00069411 0.91101300 0.41295886 0.00069890 0.91133483 0.16278646 0.00097513 0.66124434 0.41292598 0.00068122 0.16124805 0.16316025 0.00081294 0.91091057 0.91307907 0.00082071 0.91067878 0.66318847 0.00049841 0.66098915 0.91292957 0.00067303 0.16084917 0.66315695 0.00039148 0.66122162 0.16263018 0.00083931 0.41129386 0.41277859 0.00055255 0.41114972 0.16288339 0.00096608 0.16112681 0.41280825 0.00068649 0.74457384 0.74598658 0.07975862 0.74505805 0.49574485 0.07963826 0.49472628 0.74632060 0.07955110 0.99468200 0.49595882 0.07950360 0.49484532 0.99587509 0.07990558 0.24525901 0.24645076 0.08021727 0.24475710 0.99669847 0.07954842 0.99545507 0.24599398 0.07995176 0.49497955 0.49579508 0.07932757 0.24443928 0.74616494 0.07925952 0.24484555 0.49576243 0.07932783 0.99453618 0.74587319 0.07948849 0.74506437 0.24558079 0.07974164 0.74447674 0.99595463 0.07997539 0.49468639 0.24598754 0.07992202 0.99478268 0.99591738 0.08004782 0.32866071 0.32931008 0.15789496 0.07789775 0.57886313 0.15669655 0.07860419 0.32894991 0.15780649 0.82821354 0.57847777 0.15732048 0.57803037 0.07900394 0.15787837 0.57808450 0.82916096 0.15765914 0.32805582 0.07955681 0.15781451 0.82788414 0.82970923 0.15741430 0.57909096 0.57890476 0.15686029 0.57941207 0.32842852 0.15698994 0.32846116 0.57956959 0.15630062 0.82987214 0.32764735 0.15730215 0.32692123 0.83142809 0.15666524 0.07823115 0.07949304 0.15784739 0.07782338 0.82982167 0.15726247 0.82849137 0.07895226 0.15784522 0.41165818 0.41179074 0.23507041 0.41162737 0.16108102 0.23720920 0.15915801 0.41278436 0.23636054 0.66209010 0.16154678 0.23677698 0.16083365 0.66414201 0.23456292 0.91109511 0.91254347 0.23707144 0.90969337 0.66333468 0.23562263 0.66136364 0.91237387 0.23707467 0.16135664 0.16186325 0.23723180 0.91127128 0.41208754 0.23684373 0.91182160 0.16179945 0.23722383 0.66416537 0.41193747 0.23537184 0.41138901 0.91321645 0.23687757 0.41204166 0.66602712 0.23421258 0.16142845 0.91316405 0.23682746 0.66174636 0.66268276 0.23681032 0.54102649 0.40117753 0.31984043 0.45022690 0.56116621 0.30299121 0.25243354 0.50048322 0.32636999 0.10396591 0.63439907 0.32485766 0.44758187 0.47837653 0.31869642 0.15195952 0.53166175 0.32206113 0.59903298 0.38754552 0.38070610 0.32773370 0.52122901 0.39913039 0.47138545 0.40667439 0.40632295 position of ions in cartesian coordinates (Angst): 11.00395037 6.36722129 0.01841371 9.62002445 8.76693619 0.01309944 8.23444556 6.36743896 0.01624378 6.84602452 8.76823547 0.02016557 12.38952579 3.96503957 0.02030473 11.00627587 1.56300014 0.02832988 9.62018357 3.96472387 0.01979108 2.69221145 1.56658910 0.02361787 15.16078120 8.76696202 0.02384360 13.77295549 6.36762830 0.01448001 12.38909887 8.76552659 0.01955314 5.45949547 6.36732566 0.01137344 8.23242960 1.56149961 0.02438398 6.84819075 3.96330870 0.01605291 5.46131131 1.56393081 0.02806695 4.07477831 3.96359348 0.01994419 12.39035390 7.16261738 2.31718026 11.00851994 4.75991227 2.31368351 9.62217081 7.16582448 2.31115130 13.77726163 4.76196671 2.30977131 11.00688326 9.56193103 2.32144980 4.08534921 2.36630597 2.33050515 8.23874475 9.56983674 2.31107344 12.40016516 2.36192018 2.32279144 8.23620327 4.76039456 2.30465722 6.84640118 7.16432991 2.30268020 5.46281183 4.76008107 2.30466477 15.16103259 7.16152866 2.30933233 9.62181822 2.35795292 2.31668695 13.77496257 9.56269473 2.32347795 6.84815759 2.36185834 2.32192742 16.54987280 9.56233708 2.32558222 5.46934190 3.16188275 4.58722937 4.07254292 5.55797547 4.55241267 2.69499388 3.15842457 4.58465911 12.38908222 5.55427542 4.57053934 6.84651877 0.75855921 4.58674739 11.00557633 7.96121922 4.58037823 4.07814095 0.76386762 4.58489211 13.77811906 7.96648346 4.57326504 9.62945229 5.55837518 4.55716972 8.24451006 3.15341842 4.56093636 6.85443042 5.56475857 4.54090995 11.01700523 3.14591799 4.57000681 8.23352220 7.98298715 4.55150304 1.30800651 0.76325533 4.58584735 5.46289434 7.96756305 4.56885401 9.62306814 0.75806301 4.58578431 6.84675384 3.95382382 6.82936232 5.45661562 1.54662529 6.89149932 4.05281799 3.96336410 6.86684370 8.23605257 1.55109730 6.87894229 5.46478404 6.37678375 6.81461851 15.15985811 8.76181944 6.88749706 13.76284086 6.36903214 6.84540564 12.39017031 8.76019101 6.88759090 2.68622552 1.55413590 6.89215591 12.38755920 3.95667356 6.88088154 11.00620120 1.55352332 6.89192436 9.64708898 3.95523265 6.83811958 9.62339759 8.76828108 6.88186467 8.26035193 6.39488370 6.80444029 6.85181958 8.76777796 6.88040886 11.01026347 6.36277271 6.87991090 8.22221345 3.85192070 9.29213583 8.10241669 5.38805785 8.80262536 5.57310857 4.80540790 9.48183530 4.66941866 6.09120583 9.43789846 7.61415112 4.59314971 9.25889958 4.63199984 5.10476970 9.35665252 8.78975720 3.72103246 11.06043033 6.52295709 5.00459936 11.59570039 7.48058183 3.90469900 11.80466160 -------------------------------------------------------------------------------------------------------- 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) : 0.4220046E+04 (-0.2538047E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14396.836811 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 = 1353.65741736 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -403218.62464059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.24296248 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00076257 eigenvalues EBANDS = 2471.75170784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.04571671 eV energy without entropy = 4220.04495415 energy(sigma->0) = 4220.04546252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4323573E+04 (-0.3922261E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14396.836811 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 = 1353.65741736 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -403218.62464059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.24296248 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00462379 eigenvalues EBANDS = -1851.81563806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.52701554 eV energy without entropy = -103.52239176 energy(sigma->0) = -103.52547428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3235111E+03 (-0.3018224E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14396.836811 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 = 1353.65741736 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -403218.62464059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.24296248 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00985832 eigenvalues EBANDS = -2175.34121719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.03811257 eV energy without entropy = -427.04797089 energy(sigma->0) = -427.04139867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10728 total energy-change (2. order) :-0.8504705E+01 (-0.8400531E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14396.836811 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 = 1353.65741736 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -403218.62464059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.24296248 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01092345 eigenvalues EBANDS = -2183.84698704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.54281729 eV energy without entropy = -435.55374074 energy(sigma->0) = -435.54645844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11088 total energy-change (2. order) :-0.2953976E+00 (-0.2945674E+00) number of electron 674.0000009 magnetization 69.8697286 augmentation part 188.2879861 magnetization 53.6368598 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14396.836811 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) = 0.98138E+01 rms(broyden)= 0.98134E+01 rms(prec ) = 0.98920E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741736 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -403218.62464059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.24296248 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01107810 eigenvalues EBANDS = -2184.14253934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.83821493 eV energy without entropy = -435.84929303 energy(sigma->0) = -435.84190763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9698 total energy-change (2. order) : 0.4562771E+02 (-0.1111164E+02) number of electron 674.0000009 magnetization 67.3409232 augmentation part 199.4515283 magnetization 50.8093663 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.898005 electrons x Angstroem Tr[quadrupol] -14383.526837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023592 eV added-field ion interaction 10.223842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73656E+01 rms(broyden)= 0.73648E+01 rms(prec ) = 0.79670E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8640 0.8640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.85253180 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402371.28503933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61816366 PAW double counting = 51950.79805070 -50242.75343460 entropy T*S EENTRO = 0.00547545 eigenvalues EBANDS = -2910.61183566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.21050464 eV energy without entropy = -390.21598009 energy(sigma->0) = -390.21232979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11341 total energy-change (2. order) :-0.4237273E+03 (-0.4400133E+02) number of electron 674.0000008 magnetization 65.9033116 augmentation part 181.6357034 magnetization 45.5687912 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.640428 electrons x Angstroem Tr[quadrupol] -14403.875577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.290001 eV added-field ion interaction -75.601668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15099E+02 rms(broyden)= 0.15098E+02 rms(prec ) = 0.20449E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5736 1.0118 0.1354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1276.76061255 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -403165.23927556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.30007334 PAW double counting = 55467.35516511 -53789.20722783 entropy T*S EENTRO = -0.00068249 eigenvalues EBANDS = -2416.07207967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -813.93783121 eV energy without entropy = -813.93714872 energy(sigma->0) = -813.93760371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9954 total energy-change (2. order) : 0.3234694E+03 (-0.1051624E+02) number of electron 674.0000009 magnetization 62.9212111 augmentation part 195.2428007 magnetization 50.5544351 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.461779 electrons x Angstroem Tr[quadrupol] -14400.407927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.062512 eV added-field ion interaction 34.087974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90034E+01 rms(broyden)= 0.90031E+01 rms(prec ) = 0.10103E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6067 1.3479 0.3145 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.67774413 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402988.25926413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.86135445 PAW double counting = 57296.22989386 -55641.67571921 entropy T*S EENTRO = 0.00607771 eigenvalues EBANDS = -2356.47410071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -490.46843055 eV energy without entropy = -490.47450826 energy(sigma->0) = -490.47045645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10179 total energy-change (2. order) : 0.6333691E+02 (-0.6726745E+01) number of electron 674.0000009 magnetization 59.9520712 augmentation part 199.6411709 magnetization 50.0813557 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.839445 electrons x Angstroem Tr[quadrupol] -14379.626205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020615 eV added-field ion interaction -24.584612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61669E+01 rms(broyden)= 0.61666E+01 rms(prec ) = 0.84870E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7147 1.7060 0.6879 0.3463 0.1187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.04705467 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402327.19878859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.88097591 PAW double counting = 60140.01623249 -58517.26738964 entropy T*S EENTRO = -0.01202334 eigenvalues EBANDS = -2867.76316481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.13151997 eV energy without entropy = -427.11949663 energy(sigma->0) = -427.12751219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10297 total energy-change (2. order) : 0.5582481E+02 (-0.3611906E+01) number of electron 674.0000009 magnetization 57.6111899 augmentation part 200.0785796 magnetization 41.7887476 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.672954 electrons x Angstroem Tr[quadrupol] -14405.280699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.081878 eV added-field ion interaction -58.978244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27542E+01 rms(broyden)= 0.27541E+01 rms(prec ) = 0.36482E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7278 1.8662 0.6602 0.6602 0.3316 0.1206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.59215976 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402958.80165814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.01498049 PAW double counting = 60801.80924072 -59174.18731502 entropy T*S EENTRO = 0.01730043 eigenvalues EBANDS = -2155.91699961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.30670803 eV energy without entropy = -371.32400846 energy(sigma->0) = -371.31247484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10388 total energy-change (2. order) :-0.1198718E+02 (-0.1580455E+01) number of electron 674.0000009 magnetization 56.2482630 augmentation part 200.9452317 magnetization 40.1425503 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.264817 electrons x Angstroem Tr[quadrupol] -14407.654704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002052 eV added-field ion interaction 9.335843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38855E+01 rms(broyden)= 0.38848E+01 rms(prec ) = 0.51869E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7237 2.1717 0.7360 0.5060 0.5060 0.3019 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.98607284 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402937.38310445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.28256302 PAW double counting = 61480.12940872 -59858.10953609 entropy T*S EENTRO = -0.00827109 eigenvalues EBANDS = -2249.35660584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29388955 eV energy without entropy = -383.28561846 energy(sigma->0) = -383.29113252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9952 total energy-change (2. order) : 0.1080519E+02 (-0.4448404E+00) number of electron 674.0000009 magnetization 55.0702386 augmentation part 201.0064811 magnetization 39.9694181 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.291560 electrons x Angstroem Tr[quadrupol] -14402.390189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002487 eV added-field ion interaction 9.408728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21540E+01 rms(broyden)= 0.21539E+01 rms(prec ) = 0.26091E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6780 2.0962 0.5630 0.5630 0.1209 0.6036 0.5134 0.2860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.05852249 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402846.25399812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.80405141 PAW double counting = 61977.26650974 -60361.14900825 entropy T*S EENTRO = -0.01406753 eigenvalues EBANDS = -2323.36629077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.48869769 eV energy without entropy = -372.47463016 energy(sigma->0) = -372.48400851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10143 total energy-change (2. order) : 0.1552526E+01 (-0.1442379E+00) number of electron 674.0000009 magnetization 54.1490833 augmentation part 201.0483504 magnetization 38.5676893 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.411773 electrons x Angstroem Tr[quadrupol] -14398.630397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004960 eV added-field ion interaction 10.830927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14152E+01 rms(broyden)= 0.14152E+01 rms(prec ) = 0.16077E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6458 2.0879 0.6507 0.6507 0.1209 0.5362 0.4120 0.4120 0.2962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.47824771 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402768.78218198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.62848568 PAW double counting = 61823.36489418 -60205.28397642 entropy T*S EENTRO = -0.00887471 eigenvalues EBANDS = -2402.49834997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.93617216 eV energy without entropy = -370.92729745 energy(sigma->0) = -370.93321392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10177 total energy-change (2. order) :-0.2777054E+01 (-0.9589436E-01) number of electron 674.0000009 magnetization 51.4236173 augmentation part 200.9765447 magnetization 35.6362570 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.423368 electrons x Angstroem Tr[quadrupol] -14397.100884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005244 eV added-field ion interaction 13.662242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12239E+01 rms(broyden)= 0.12239E+01 rms(prec ) = 0.13111E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6868 2.1151 0.9396 0.9396 0.6119 0.4750 0.4750 0.1209 0.2994 0.2046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.30927943 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402737.59943982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.99680220 PAW double counting = 61806.90388117 -60188.27031016 entropy T*S EENTRO = -0.01015848 eigenvalues EBANDS = -2437.20886418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.71322649 eV energy without entropy = -373.70306801 energy(sigma->0) = -373.70984033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11419 total energy-change (2. order) :-0.8499134E+01 (-0.2179894E+00) number of electron 674.0000009 magnetization 48.8257193 augmentation part 200.9292409 magnetization 33.3905788 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.346774 electrons x Angstroem Tr[quadrupol] -14394.235598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003518 eV added-field ion interaction 20.502244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14104E+01 rms(broyden)= 0.14103E+01 rms(prec ) = 0.16939E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7149 2.1390 1.0743 1.0743 0.7598 0.5488 0.5488 0.4005 0.1209 0.2786 0.2041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.15100759 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402688.01708740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.28894221 PAW double counting = 61905.31577942 -60286.81064840 entropy T*S EENTRO = -0.00891690 eigenvalues EBANDS = -2496.29702058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.21236072 eV energy without entropy = -382.20344382 energy(sigma->0) = -382.20938842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11268 total energy-change (2. order) :-0.5819480E+01 (-0.2071628E+00) number of electron 674.0000009 magnetization 47.1504003 augmentation part 200.4710841 magnetization 31.9482428 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.227519 electrons x Angstroem Tr[quadrupol] -14395.328373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001514 eV added-field ion interaction 16.166907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13870E+01 rms(broyden)= 0.13869E+01 rms(prec ) = 0.17594E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7061 2.0397 1.0666 1.0666 1.0745 0.5873 0.5873 0.1209 0.4036 0.3130 0.3130 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.81767453 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402742.75031281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.88362608 PAW double counting = 61930.22764847 -60310.32534504 entropy T*S EENTRO = -0.00744585 eigenvalues EBANDS = -2441.04326913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.03184042 eV energy without entropy = -388.02439456 energy(sigma->0) = -388.02935847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10743 total energy-change (2. order) :-0.1350483E+01 (-0.1136097E+00) number of electron 674.0000009 magnetization 44.9514853 augmentation part 200.1551847 magnetization 29.9612540 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.197869 electrons x Angstroem Tr[quadrupol] -14397.103159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001145 eV added-field ion interaction 7.566013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85680E+00 rms(broyden)= 0.85678E+00 rms(prec ) = 0.10341E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7278 1.9618 1.9618 0.8610 0.8610 0.6397 0.6397 0.4786 0.4786 0.1209 0.2936 0.2433 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.21714896 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402804.43760895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.69152216 PAW double counting = 61844.44230938 -60222.83230459 entropy T*S EENTRO = -0.00814945 eigenvalues EBANDS = -2372.62082458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.38232373 eV energy without entropy = -389.37417428 energy(sigma->0) = -389.37960724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.3545003E+01 (-0.8721667E-01) number of electron 674.0000009 magnetization 43.0914607 augmentation part 200.1513560 magnetization 28.9630491 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.156081 electrons x Angstroem Tr[quadrupol] -14397.726387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000713 eV added-field ion interaction 7.830875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70074E+00 rms(broyden)= 0.70072E+00 rms(prec ) = 0.80087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7220 2.0744 2.0744 0.6956 0.6956 0.8549 0.8549 0.4910 0.4910 0.1209 0.3190 0.2616 0.2616 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.48244398 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402811.49778274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.95305503 PAW double counting = 61757.44738518 -60135.39110058 entropy T*S EENTRO = -0.00528222 eigenvalues EBANDS = -2367.08162878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.92732679 eV energy without entropy = -392.92204458 energy(sigma->0) = -392.92556605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10417 total energy-change (2. order) :-0.2091667E+01 (-0.4235061E-01) number of electron 674.0000009 magnetization 40.3549303 augmentation part 200.2934667 magnetization 26.9122088 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.199621 electrons x Angstroem Tr[quadrupol] -14397.019676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001166 eV added-field ion interaction 10.610974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67791E+00 rms(broyden)= 0.67790E+00 rms(prec ) = 0.79476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7437 2.1380 2.1380 0.8584 0.8584 0.8706 0.8706 0.5402 0.5402 0.1209 0.4097 0.3433 0.2900 0.2413 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.26208933 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402787.17826145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.33470327 PAW double counting = 61728.95661804 -60107.38014093 entropy T*S EENTRO = -0.01150042 eigenvalues EBANDS = -2394.16808478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.01899361 eV energy without entropy = -395.00749319 energy(sigma->0) = -395.01516014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11333 total energy-change (2. order) :-0.2600038E+01 (-0.7098073E-01) number of electron 674.0000009 magnetization 38.2177539 augmentation part 200.3893798 magnetization 25.9208963 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.260697 electrons x Angstroem Tr[quadrupol] -14396.715749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001988 eV added-field ion interaction 14.635353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70625E+00 rms(broyden)= 0.70624E+00 rms(prec ) = 0.80969E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7549 2.2470 2.2470 1.0942 1.0942 0.7327 0.7327 0.5715 0.5715 0.4490 0.4490 0.1209 0.3025 0.2816 0.2379 0.1922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.28564579 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402771.29909585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.46811081 PAW double counting = 61662.72826796 -60041.10777342 entropy T*S EENTRO = -0.01401239 eigenvalues EBANDS = -2414.84575834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.61903210 eV energy without entropy = -397.60501971 energy(sigma->0) = -397.61436130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11096 total energy-change (2. order) :-0.1830835E+01 (-0.4072157E-01) number of electron 674.0000009 magnetization 33.5336892 augmentation part 200.4040187 magnetization 22.0199271 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.274562 electrons x Angstroem Tr[quadrupol] -14396.671588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002205 eV added-field ion interaction 13.775319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67439E+00 rms(broyden)= 0.67439E+00 rms(prec ) = 0.76607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8434 3.0245 2.4759 1.4240 1.4240 0.7137 0.7137 0.7356 0.5405 0.5405 0.5213 0.1209 0.3292 0.2870 0.2406 0.1920 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.42539530 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402770.29125319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.17081161 PAW double counting = 61604.38261449 -59982.39966819 entropy T*S EENTRO = -0.01612299 eigenvalues EBANDS = -2415.88722779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.44986742 eV energy without entropy = -399.43374443 energy(sigma->0) = -399.44449309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12709 total energy-change (2. order) :-0.3735831E+01 (-0.1492840E+00) number of electron 674.0000009 magnetization 29.2080488 augmentation part 200.2827996 magnetization 19.3765877 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.208395 electrons x Angstroem Tr[quadrupol] -14397.542508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001270 eV added-field ion interaction 9.833824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60497E+00 rms(broyden)= 0.60496E+00 rms(prec ) = 0.66583E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9196 4.5625 2.3064 1.5472 1.5472 0.7424 0.7424 0.7643 0.5393 0.5393 0.5700 0.1209 0.4120 0.3193 0.2871 0.2411 0.1923 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.48483481 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402791.32923243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.57863795 PAW double counting = 61481.51495958 -59858.44296307 entropy T*S EENTRO = -0.01512726 eigenvalues EBANDS = -2393.14239154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.18569862 eV energy without entropy = -403.17057136 energy(sigma->0) = -403.18065620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12444 total energy-change (2. order) :-0.3424637E+01 (-0.1086669E+00) number of electron 674.0000009 magnetization 25.6345714 augmentation part 200.1290480 magnetization 17.4929638 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.094157 electrons x Angstroem Tr[quadrupol] -14398.893165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000259 eV added-field ion interaction 4.443121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55009E+00 rms(broyden)= 0.55008E+00 rms(prec ) = 0.59491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9539 5.5460 2.3671 1.5983 1.5983 0.7663 0.7663 0.7190 0.5467 0.5467 0.6014 0.4621 0.1209 0.3234 0.2895 0.2895 0.2397 0.1920 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.09514362 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402819.35699477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.92484732 PAW double counting = 61411.93768687 -59788.37374335 entropy T*S EENTRO = -0.02077055 eigenvalues EBANDS = -2360.98208792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.61033543 eV energy without entropy = -406.58956489 energy(sigma->0) = -406.60341192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11950 total energy-change (2. order) :-0.2530228E+01 (-0.6533191E-01) number of electron 674.0000009 magnetization 24.0745994 augmentation part 200.0420890 magnetization 17.4921292 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.032864 electrons x Angstroem Tr[quadrupol] -14400.402262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -1.550788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49750E+00 rms(broyden)= 0.49749E+00 rms(prec ) = 0.50955E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9243 5.7274 2.4021 1.6125 1.6125 0.7722 0.7722 0.6996 0.5492 0.5492 0.5947 0.4050 0.1209 0.3034 0.3043 0.3043 0.2372 0.1930 0.2009 0.2009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.10146164 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402844.92063539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.85894392 PAW double counting = 61336.28816707 -59712.29316144 entropy T*S EENTRO = -0.02739738 eigenvalues EBANDS = -2330.31352496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.14056320 eV energy without entropy = -409.11316582 energy(sigma->0) = -409.13143074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10886 total energy-change (2. order) :-0.1228356E+01 (-0.1239396E-01) number of electron 674.0000009 magnetization 23.7189490 augmentation part 200.0174964 magnetization 17.8710378 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.098111 electrons x Angstroem Tr[quadrupol] -14401.091540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000282 eV added-field ion interaction -4.629720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48258E+00 rms(broyden)= 0.48258E+00 rms(prec ) = 0.48774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8851 5.6950 2.3954 1.6073 1.6073 0.7719 0.7719 0.7032 0.5495 0.5495 0.5908 0.4124 0.1209 0.3280 0.3280 0.2919 0.2339 0.2339 0.1923 0.1965 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.02228020 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402855.41430384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.78197960 PAW double counting = 61301.35449270 -59677.18070884 entropy T*S EENTRO = -0.02800119 eigenvalues EBANDS = -2317.07024101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.36891904 eV energy without entropy = -410.34091785 energy(sigma->0) = -410.35958531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10700 total energy-change (2. order) :-0.3245361E+00 (-0.1778292E-02) number of electron 674.0000009 magnetization 23.9139782 augmentation part 200.0135385 magnetization 18.2559459 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.113553 electrons x Angstroem Tr[quadrupol] -14401.240741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000377 eV added-field ion interaction -5.358386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48504E+00 rms(broyden)= 0.48504E+00 rms(prec ) = 0.49019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8813 5.5393 2.3749 1.5890 1.5890 0.7628 0.7744 0.7744 0.7038 0.5519 0.5519 0.5877 0.4404 0.4404 0.1209 0.3307 0.2890 0.2755 0.2410 0.1921 0.1979 0.1809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.29351790 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402857.62997300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.48021360 PAW double counting = 61295.89903031 -59671.70801282 entropy T*S EENTRO = -0.02816009 eigenvalues EBANDS = -2314.16565439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.69345515 eV energy without entropy = -410.66529506 energy(sigma->0) = -410.68406845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10518 total energy-change (2. order) : 0.3443932E-01 (-0.2673114E-03) number of electron 674.0000009 magnetization 25.8226863 augmentation part 200.0153935 magnetization 20.0584035 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.107337 electrons x Angstroem Tr[quadrupol] -14401.174293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000337 eV added-field ion interaction -5.065039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48243E+00 rms(broyden)= 0.48243E+00 rms(prec ) = 0.48758E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9043 5.3585 2.3624 1.7999 1.5531 1.5531 0.7910 0.7910 0.7242 0.5541 0.5541 0.5798 0.5798 0.5494 0.1209 0.3614 0.3152 0.2833 0.2594 0.2395 0.1920 0.1971 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.58690576 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402856.72865210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.50593006 PAW double counting = 61298.76318298 -59674.58601230 entropy T*S EENTRO = -0.02826245 eigenvalues EBANDS = -2315.33769112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.65901583 eV energy without entropy = -410.63075338 energy(sigma->0) = -410.64959502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12610 total energy-change (2. order) : 0.3505587E+00 (-0.4450392E-02) number of electron 674.0000009 magnetization 28.6984970 augmentation part 200.0511521 magnetization 21.8740427 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.055127 electrons x Angstroem Tr[quadrupol] -14400.668696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction -2.436893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46028E+00 rms(broyden)= 0.46028E+00 rms(prec ) = 0.46391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9842 5.4264 3.5598 2.3757 1.5428 1.5428 0.8757 0.8757 0.7355 0.7355 0.6968 0.5417 0.5417 0.5367 0.5367 0.1209 0.3339 0.3183 0.2887 0.2524 0.2402 0.1921 0.1969 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.21529976 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402848.89919273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.80259229 PAW double counting = 61314.27843448 -59690.23994979 entropy T*S EENTRO = -0.02607802 eigenvalues EBANDS = -2325.60514648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.30845714 eV energy without entropy = -410.28237913 energy(sigma->0) = -410.29976447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14874 total energy-change (2. order) :-0.2394423E+00 (-0.9727709E-02) number of electron 674.0000009 magnetization 32.4962120 augmentation part 200.0988061 magnetization 24.0160882 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.018951 electrons x Angstroem Tr[quadrupol] -14400.254481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.837729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46679E+00 rms(broyden)= 0.46679E+00 rms(prec ) = 0.47997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0550 5.5839 5.3989 2.3887 1.5344 1.5344 1.0087 1.0087 0.7419 0.7419 0.5460 0.5460 0.6264 0.6264 0.5428 0.1209 0.3662 0.3552 0.3161 0.2860 0.2500 0.2394 0.1921 0.1968 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81454216 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402841.34420871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.79401612 PAW double counting = 61313.82277300 -59689.78166373 entropy T*S EENTRO = -0.01340067 eigenvalues EBANDS = -2335.00554099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.54789948 eV energy without entropy = -410.53449881 energy(sigma->0) = -410.54343259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15705 total energy-change (2. order) :-0.2632080E+00 (-0.1551487E-01) number of electron 674.0000009 magnetization 35.0721901 augmentation part 200.1007452 magnetization 25.2978243 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.028294 electrons x Angstroem Tr[quadrupol] -14399.489163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 1.250724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58343E+00 rms(broyden)= 0.58342E+00 rms(prec ) = 0.60200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0683 6.6274 5.4663 2.4199 1.5282 1.5282 1.0424 1.0424 0.7450 0.7450 0.5473 0.5473 0.6318 0.6318 0.5260 0.3760 0.3760 0.1209 0.3179 0.2855 0.2523 0.2394 0.1921 0.1968 0.1690 0.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.90298254 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402829.89932797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.98465268 PAW double counting = 61332.75448733 -59708.77793342 entropy T*S EENTRO = -0.01110037 eigenvalues EBANDS = -2348.93045163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.81110751 eV energy without entropy = -410.80000714 energy(sigma->0) = -410.80740739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13078 total energy-change (2. order) : 0.2989034E+00 (-0.3494084E-02) number of electron 674.0000009 magnetization 24.6749157 augmentation part 200.1050932 magnetization 14.3927316 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.087482 electrons x Angstroem Tr[quadrupol] -14398.688055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000224 eV added-field ion interaction 3.867105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68058E+00 rms(broyden)= 0.68058E+00 rms(prec ) = 0.69513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9785 6.9641 2.3309 2.2884 1.6111 1.6111 1.2608 1.0304 1.0304 0.7524 0.7524 0.6647 0.6647 0.5473 0.5473 0.5717 0.4615 0.1209 0.3443 0.3183 0.2860 0.2569 0.2396 0.2273 0.1921 0.1968 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.51916229 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402817.84597350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.48016302 PAW double counting = 61348.06921419 -59724.11779266 entropy T*S EENTRO = -0.00290987 eigenvalues EBANDS = -2363.77965096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51220415 eV energy without entropy = -410.50929427 energy(sigma->0) = -410.51123419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17051 total energy-change (2. order) :-0.1525302E+01 (-0.6515809E-01) number of electron 674.0000009 magnetization 21.2797104 augmentation part 199.9573778 magnetization 13.8488378 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.206762 electrons x Angstroem Tr[quadrupol] -14402.418485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001251 eV added-field ion interaction -7.906083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54760E+00 rms(broyden)= 0.54749E+00 rms(prec ) = 0.57698E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0200 8.1337 1.9377 1.9377 2.3250 1.6938 1.6938 1.1086 1.1086 0.7582 0.7582 0.6523 0.6523 0.5475 0.5475 0.6181 0.4784 0.1209 0.3555 0.3197 0.2841 0.2841 0.2427 0.2396 0.1921 0.1968 0.1689 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.74494775 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402871.91930191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61146808 PAW double counting = 61286.73687603 -59662.79963781 entropy T*S EENTRO = -0.02699957 eigenvalues EBANDS = -2297.55044162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.03750572 eV energy without entropy = -412.01050615 energy(sigma->0) = -412.02850586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15732 total energy-change (2. order) :-0.7621722E+00 (-0.2599044E-01) number of electron 674.0000009 magnetization 14.5674423 augmentation part 199.9971664 magnetization 8.5719870 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.318854 electrons x Angstroem Tr[quadrupol] -14403.519623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002974 eV added-field ion interaction -11.240849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48109E+00 rms(broyden)= 0.48108E+00 rms(prec ) = 0.49037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1871 12.4407 1.9672 1.9672 2.2356 1.9986 1.9986 1.1735 1.1735 0.7663 0.7663 0.6986 0.6986 0.5444 0.5444 0.6310 0.5191 0.5191 0.1209 0.3461 0.3211 0.2882 0.2809 0.2490 0.2397 0.1689 0.1970 0.1919 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.40845794 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402875.70906923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89050885 PAW double counting = 61267.97322891 -59644.18174230 entropy T*S EENTRO = -0.02962867 eigenvalues EBANDS = -2290.31701678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.79967795 eV energy without entropy = -412.77004927 energy(sigma->0) = -412.78980172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16496 total energy-change (2. order) :-0.9117173E+00 (-0.3749127E-01) number of electron 674.0000009 magnetization 8.7067277 augmentation part 200.0448083 magnetization 5.7759269 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.479886 electrons x Angstroem Tr[quadrupol] -14405.478156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006737 eV added-field ion interaction -16.917879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55423E+00 rms(broyden)= 0.55418E+00 rms(prec ) = 0.56494E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2681 15.7022 1.8503 1.8503 2.1727 2.1727 2.0286 1.1738 1.1738 0.7730 0.7730 0.7449 0.7449 0.5438 0.5438 0.5750 0.5750 0.5273 0.1209 0.3469 0.3170 0.2938 0.2845 0.2572 0.2443 0.2393 0.1969 0.1921 0.1689 0.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.72766533 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402883.55216950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.90940033 PAW double counting = 61235.60196682 -59612.08149596 entropy T*S EENTRO = -0.01328388 eigenvalues EBANDS = -2276.46906175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.71139526 eV energy without entropy = -413.69811139 energy(sigma->0) = -413.70696730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15389 total energy-change (2. order) :-0.7366117E+00 (-0.1424002E-01) number of electron 674.0000009 magnetization 7.5742000 augmentation part 199.9264736 magnetization 6.1013393 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.572837 electrons x Angstroem Tr[quadrupol] -14406.429721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009600 eV added-field ion interaction -35.576894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44095E+00 rms(broyden)= 0.44082E+00 rms(prec ) = 0.45972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2481 16.2270 2.2024 2.2024 2.0118 1.8132 1.8132 1.1832 1.1832 0.7764 0.7764 0.7540 0.7540 0.5437 0.5437 0.5768 0.5768 0.5369 0.1209 0.3467 0.3166 0.2910 0.2830 0.2532 0.2402 0.2396 0.1969 0.1920 0.1690 0.1875 0.1313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.06578816 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402900.38536946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.05764504 PAW double counting = 61228.00408048 -59604.87115363 entropy T*S EENTRO = 0.00715305 eigenvalues EBANDS = -2240.49173392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44800694 eV energy without entropy = -414.45515999 energy(sigma->0) = -414.45039129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10846 total energy-change (2. order) :-0.5083131E+00 (-0.7433457E-03) number of electron 674.0000009 magnetization 7.5401794 augmentation part 200.0563138 magnetization 6.3957926 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.560130 electrons x Angstroem Tr[quadrupol] -14406.144546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009179 eV added-field ion interaction -41.472540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38433E+00 rms(broyden)= 0.38421E+00 rms(prec ) = 0.40456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2133 16.2813 2.2038 2.2038 2.0177 1.8079 1.8079 1.1856 1.1856 0.7761 0.7761 0.7619 0.7619 0.5439 0.5439 0.5810 0.5810 0.5342 0.0641 0.1209 0.3485 0.3166 0.2968 0.2865 0.2558 0.2447 0.2397 0.1969 0.1921 0.1690 0.1871 0.1414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.17056327 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402896.69695096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.51395185 PAW double counting = 61228.88351123 -59605.86449006 entropy T*S EENTRO = 0.01918628 eigenvalues EBANDS = -2238.14767497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95632002 eV energy without entropy = -414.97550630 energy(sigma->0) = -414.96271545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10548 total energy-change (2. order) : 0.2365822E-01 (-0.1040279E-03) number of electron 674.0000009 magnetization 6.3855984 augmentation part 200.0540897 magnetization 5.2431746 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.557096 electrons x Angstroem Tr[quadrupol] -14405.983014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009079 eV added-field ion interaction -44.572248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38189E+00 rms(broyden)= 0.38188E+00 rms(prec ) = 0.40314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2258 16.5608 2.2133 2.2133 1.8823 1.8823 1.9094 1.1913 1.1913 0.6767 0.6767 0.7729 0.7729 0.7377 0.7377 0.5444 0.5444 0.5655 0.5600 0.5600 0.1209 0.3548 0.3225 0.3083 0.2878 0.2584 0.2471 0.2398 0.1921 0.1969 0.1875 0.1689 0.1464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.07095401 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402897.11654633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53609226 PAW double counting = 61229.80902520 -59606.79678803 entropy T*S EENTRO = 0.01896279 eigenvalues EBANDS = -2234.61994504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.93266180 eV energy without entropy = -414.95162459 energy(sigma->0) = -414.93898273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14032 total energy-change (2. order) :-0.1681095E+00 (-0.1921894E-02) number of electron 674.0000009 magnetization 5.5854436 augmentation part 199.6877738 magnetization 4.0877104 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.614342 electrons x Angstroem Tr[quadrupol] -14406.045997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011041 eV added-field ion interaction -49.152346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53231E+00 rms(broyden)= 0.53122E+00 rms(prec ) = 0.57927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2256 17.3228 2.2507 2.2507 1.8379 1.8379 1.9285 1.2011 1.2011 0.7993 0.7993 0.7715 0.7715 0.7238 0.7238 0.5443 0.5443 0.5927 0.5579 0.5579 0.1209 0.3526 0.3213 0.3122 0.2868 0.2583 0.2446 0.2397 0.1921 0.1969 0.1689 0.1858 0.1743 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.48889408 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402899.26088119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32329132 PAW double counting = 61244.82335765 -59622.02000535 entropy T*S EENTRO = 0.01867365 eigenvalues EBANDS = -2227.63968478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10077128 eV energy without entropy = -415.11944493 energy(sigma->0) = -415.10699583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12781 total energy-change (2. order) : 0.1493725E+00 (-0.8562462E-03) number of electron 674.0000009 magnetization 4.1490649 augmentation part 199.9715695 magnetization 3.1109063 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.600668 electrons x Angstroem Tr[quadrupol] -14405.969339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010555 eV added-field ion interaction -48.058349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28199E+00 rms(broyden)= 0.28138E+00 rms(prec ) = 0.29621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2619 18.9302 2.2855 2.2855 1.6550 1.6550 1.7931 1.2598 1.2598 1.2384 1.2384 0.7619 0.7619 0.7012 0.7012 0.5446 0.5446 0.6409 0.5595 0.5595 0.1209 0.3580 0.3386 0.3212 0.2852 0.2716 0.2464 0.2398 0.2024 0.2024 0.1921 0.1967 0.2002 0.1689 0.1827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.58337756 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402890.69478035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39648893 PAW double counting = 61245.96841919 -59623.26768929 entropy T*S EENTRO = 0.01068502 eigenvalues EBANDS = -2237.11348317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95139878 eV energy without entropy = -414.96208379 energy(sigma->0) = -414.95496045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15127 total energy-change (2. order) :-0.4777401E+00 (-0.2453797E-02) number of electron 674.0000009 magnetization 3.5425225 augmentation part 200.0880391 magnetization 2.8943290 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.598689 electrons x Angstroem Tr[quadrupol] -14405.828711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010486 eV added-field ion interaction -46.113772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22103E+00 rms(broyden)= 0.22071E+00 rms(prec ) = 0.24100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 19.9805 2.4108 2.4108 1.9337 1.9337 1.5221 1.5221 1.3357 1.0597 1.0597 0.7646 0.7646 0.7744 0.7744 0.6417 0.6417 0.5452 0.5452 0.4636 0.4636 0.1209 0.3398 0.3398 0.3122 0.2863 0.2578 0.2401 0.2347 0.2347 0.1689 0.1921 0.1985 0.1952 0.1819 0.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.52802360 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402874.99522493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79840853 PAW double counting = 61263.28056066 -59640.91940090 entropy T*S EENTRO = 0.00834557 eigenvalues EBANDS = -2254.29543471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42913884 eV energy without entropy = -415.43748441 energy(sigma->0) = -415.43192070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13901 total energy-change (2. order) :-0.1613457E+00 (-0.1290318E-02) number of electron 674.0000009 magnetization 2.3312397 augmentation part 200.1003083 magnetization 1.8384376 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.571140 electrons x Angstroem Tr[quadrupol] -14405.607384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009543 eV added-field ion interaction -42.287753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16782E+00 rms(broyden)= 0.16780E+00 rms(prec ) = 0.18450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3090 21.2648 2.6156 2.6156 1.8777 1.8777 1.5235 1.5235 1.4325 0.9990 0.9990 0.8559 0.8559 0.7588 0.7588 0.5464 0.5464 0.5798 0.5798 0.5766 0.4262 0.4262 0.1209 0.3552 0.3078 0.3078 0.2732 0.2732 0.2398 0.2509 0.2509 0.1972 0.1921 0.1926 0.1689 0.1771 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.35498549 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402861.11071396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50419554 PAW double counting = 61295.05321412 -59673.10337608 entropy T*S EENTRO = 0.00510367 eigenvalues EBANDS = -2271.45947665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.59048453 eV energy without entropy = -415.59558820 energy(sigma->0) = -415.59218575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13112 total energy-change (2. order) :-0.6255944E-01 (-0.8870597E-03) number of electron 674.0000009 magnetization 1.3685689 augmentation part 200.1023120 magnetization 1.1147416 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.570004 electrons x Angstroem Tr[quadrupol] -14405.627694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009505 eV added-field ion interaction -38.802271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12780E+00 rms(broyden)= 0.12780E+00 rms(prec ) = 0.14346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3222 22.0492 2.7574 2.7574 1.7697 1.7697 1.5287 1.5287 1.6683 1.0554 1.0554 0.8848 0.8848 0.7422 0.7422 0.6636 0.6193 0.6193 0.5469 0.5469 0.4861 0.4861 0.1209 0.3408 0.3408 0.3128 0.2824 0.2824 0.2556 0.2402 0.2350 0.2350 0.1921 0.1980 0.1951 0.1689 0.1790 0.1790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.84050525 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402849.98165165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33847319 PAW double counting = 61298.94133991 -59677.14033708 entropy T*S EENTRO = 0.00135124 eigenvalues EBANDS = -2285.81830817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65304397 eV energy without entropy = -415.65439521 energy(sigma->0) = -415.65349438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12377 total energy-change (2. order) :-0.1108518E+00 (-0.6360142E-03) number of electron 674.0000009 magnetization 0.7025031 augmentation part 200.1105266 magnetization 0.6471006 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.560098 electrons x Angstroem Tr[quadrupol] -14405.464553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009178 eV added-field ion interaction -36.456812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12047E+00 rms(broyden)= 0.12047E+00 rms(prec ) = 0.14330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3239 22.3877 3.0459 3.0459 1.5421 1.5421 1.6614 1.6614 1.6536 1.1156 1.1156 0.9074 0.9074 0.7553 0.7553 0.6943 0.6943 0.5457 0.5457 0.5903 0.5359 0.5359 0.1209 0.3629 0.3001 0.3001 0.3177 0.2970 0.2970 0.2569 0.2423 0.2399 0.2175 0.1921 0.1959 0.2006 0.1689 0.1798 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.18629212 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402838.11342321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14695569 PAW double counting = 61286.14105742 -59664.31167859 entropy T*S EENTRO = 0.00053067 eigenvalues EBANDS = -2299.97921325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76389581 eV energy without entropy = -415.76442648 energy(sigma->0) = -415.76407270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13019 total energy-change (2. order) :-0.8338962E-01 (-0.9972992E-03) number of electron 674.0000009 magnetization 0.4607099 augmentation part 200.1190807 magnetization 0.5409549 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.531978 electrons x Angstroem Tr[quadrupol] -14404.983266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008279 eV added-field ion interaction -31.452048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79328E-01 rms(broyden)= 0.79326E-01 rms(prec ) = 0.90195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3248 22.7483 3.2238 3.2238 1.5511 1.5511 1.6693 1.5274 1.5274 1.2217 1.2217 0.9305 0.9305 0.7652 0.7652 0.7655 0.7655 0.5455 0.5455 0.5754 0.5754 0.5439 0.4084 0.3662 0.3662 0.1209 0.3189 0.2996 0.2752 0.2752 0.2367 0.2367 0.2375 0.2375 0.1921 0.1955 0.1989 0.1689 0.1794 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.19195425 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402817.61091088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93009040 PAW double counting = 61294.95472319 -59673.30082751 entropy T*S EENTRO = -0.00029235 eigenvalues EBANDS = -2325.17760587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84728543 eV energy without entropy = -415.84699308 energy(sigma->0) = -415.84718798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11712 total energy-change (2. order) :-0.1378871E+00 (-0.3801053E-03) number of electron 674.0000009 magnetization 0.2367187 augmentation part 200.1228131 magnetization 0.3608196 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.515213 electrons x Angstroem Tr[quadrupol] -14404.614265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007766 eV added-field ion interaction -28.923645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68856E-01 rms(broyden)= 0.68854E-01 rms(prec ) = 0.75392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3218 23.1064 3.2967 3.2967 1.5569 1.5569 1.9462 1.3620 1.3620 1.3205 1.3205 0.9590 0.9590 0.7643 0.7643 0.8412 0.8412 0.5458 0.5458 0.6133 0.6133 0.5675 0.4400 0.1209 0.3543 0.3385 0.3385 0.3161 0.2835 0.2835 0.2507 0.2405 0.2324 0.2324 0.1689 0.1794 0.1794 0.1978 0.1921 0.1939 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.72087135 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402805.60123220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72101056 PAW double counting = 61299.06349599 -59677.48045580 entropy T*S EENTRO = 0.00004354 eigenvalues EBANDS = -2339.57448930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98517251 eV energy without entropy = -415.98521605 energy(sigma->0) = -415.98518702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11836 total energy-change (2. order) :-0.8558399E-01 (-0.4344920E-03) number of electron 674.0000009 magnetization 0.1092901 augmentation part 200.1284275 magnetization 0.2598596 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.490696 electrons x Angstroem Tr[quadrupol] -14404.049532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007044 eV added-field ion interaction -27.547274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58816E-01 rms(broyden)= 0.58815E-01 rms(prec ) = 0.63621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3273 23.3378 3.4156 3.4156 2.1915 1.5603 1.5603 1.4607 1.4607 1.2839 1.2839 0.9516 0.9516 0.9197 0.9197 0.7597 0.7597 0.6499 0.6499 0.5460 0.5460 0.6027 0.4758 0.4758 0.1209 0.3539 0.3261 0.3261 0.3102 0.2822 0.2822 0.2446 0.2446 0.2326 0.2326 0.1921 0.1958 0.2000 0.1796 0.1796 0.1689 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.09796333 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402790.96124933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56135841 PAW double counting = 61299.90051324 -59678.34713055 entropy T*S EENTRO = 0.00020572 eigenvalues EBANDS = -2355.48800066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07075651 eV energy without entropy = -416.07096222 energy(sigma->0) = -416.07082508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11749 total energy-change (2. order) :-0.7681528E-01 (-0.3942594E-03) number of electron 674.0000009 magnetization 0.2938202 augmentation part 200.1370041 magnetization 0.4362686 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.464253 electrons x Angstroem Tr[quadrupol] -14403.446013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006305 eV added-field ion interaction -24.677683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54486E-01 rms(broyden)= 0.54485E-01 rms(prec ) = 0.59001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 23.2525 3.7702 3.7702 2.2266 1.5610 1.5610 1.5776 1.5776 1.5443 1.0351 1.0351 0.9446 0.9446 0.9592 0.7580 0.7580 0.7359 0.7359 0.5458 0.5458 0.6008 0.6008 0.4520 0.3958 0.1209 0.3445 0.3445 0.3132 0.3132 0.2767 0.2767 0.2455 0.2406 0.2331 0.2331 0.1921 0.1986 0.1954 0.1793 0.1793 0.1689 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.96829346 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402774.57791405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41415947 PAW double counting = 61298.87142023 -59677.31709007 entropy T*S EENTRO = 0.00079670 eigenvalues EBANDS = -2374.67282086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14757178 eV energy without entropy = -416.14836848 energy(sigma->0) = -416.14783735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13782 total energy-change (2. order) :-0.1092502E+00 (-0.1452914E-02) number of electron 674.0000009 magnetization 0.5936804 augmentation part 200.1503453 magnetization 0.6281756 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.403717 electrons x Angstroem Tr[quadrupol] -14402.038588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004768 eV added-field ion interaction -20.255282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60457E-01 rms(broyden)= 0.60453E-01 rms(prec ) = 0.64726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 23.0044 4.0360 4.0360 2.7662 1.5611 1.5611 1.6477 1.6477 1.3829 1.3829 1.0322 1.0322 0.9528 0.9528 0.7590 0.7590 0.7856 0.7856 0.6305 0.6305 0.5459 0.5459 0.4936 0.4936 0.1209 0.3552 0.3282 0.3282 0.3160 0.2990 0.2788 0.2746 0.2437 0.2412 0.2338 0.2338 0.1921 0.1955 0.1989 0.1794 0.1794 0.1689 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.39223163 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402741.90964001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16868035 PAW double counting = 61310.96097351 -59689.51800069 entropy T*S EENTRO = 0.00116599 eigenvalues EBANDS = -2411.51781609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25682197 eV energy without entropy = -416.25798796 energy(sigma->0) = -416.25721064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12286 total energy-change (2. order) :-0.3419771E-01 (-0.5866510E-03) number of electron 674.0000009 magnetization 0.3189413 augmentation part 200.1325358 magnetization 0.2648237 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.378383 electrons x Angstroem Tr[quadrupol] -14401.209865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004189 eV added-field ion interaction -18.984243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66943E-01 rms(broyden)= 0.66922E-01 rms(prec ) = 0.76280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 23.0688 6.1510 3.2258 3.2258 1.5609 1.5609 1.5922 1.5922 1.5050 1.5050 1.1821 0.9489 0.9489 0.9473 0.9473 0.7593 0.7593 0.6619 0.6497 0.6497 0.5459 0.5459 0.5037 0.5037 0.1209 0.3578 0.3288 0.3288 0.3143 0.3049 0.2819 0.2819 0.2622 0.2440 0.2403 0.2326 0.2326 0.1921 0.1955 0.1988 0.1794 0.1794 0.1689 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.66384949 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402726.48879217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09312249 PAW double counting = 61310.96205060 -59689.47712618 entropy T*S EENTRO = 0.00015221 eigenvalues EBANDS = -2428.20985946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29101968 eV energy without entropy = -416.29117189 energy(sigma->0) = -416.29107042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11759 total energy-change (2. order) :-0.1100408E+00 (-0.3939757E-03) number of electron 674.0000009 magnetization 0.0030317 augmentation part 200.1523041 magnetization -0.0423982 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.366766 electrons x Angstroem Tr[quadrupol] -14400.695053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003935 eV added-field ion interaction -16.212824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67368E-01 rms(broyden)= 0.67365E-01 rms(prec ) = 0.81995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3850 23.5699 5.8076 2.9621 2.1199 1.4845 1.4845 1.6652 1.3886 1.3886 1.2363 0.9674 0.9674 0.8622 0.8622 0.7233 0.5761 0.5761 0.5811 0.5811 0.5635 0.5198 0.3709 0.1373 0.2083 0.2083 0.3201 0.3201 0.3070 0.3070 0.1674 0.1696 0.1790 0.1790 0.1923 0.1960 0.2684 0.2631 0.2444 0.2410 0.2350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.43552173 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402712.50072437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.94864133 PAW double counting = 61312.78804780 -59691.34243506 entropy T*S EENTRO = 0.00084741 eigenvalues EBANDS = -2444.89654262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40106044 eV energy without entropy = -416.40190785 energy(sigma->0) = -416.40134291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12558 total energy-change (2. order) : 0.1104785E-01 (-0.5838587E-03) number of electron 674.0000009 magnetization 0.0755015 augmentation part 200.1436680 magnetization 0.0847125 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.407036 electrons x Angstroem Tr[quadrupol] -14401.291159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004847 eV added-field ion interaction -16.778505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38561E-01 rms(broyden)= 0.38559E-01 rms(prec ) = 0.42581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3682 23.4785 5.9342 2.9313 2.2855 1.4741 1.4741 1.7307 1.4636 1.4636 0.9617 0.9617 0.8934 0.8934 0.9132 0.9132 0.5878 0.5878 0.5755 0.5674 0.5674 0.4912 0.4046 0.4046 0.1427 0.2036 0.2036 0.3224 0.3224 0.3087 0.3087 0.1674 0.1698 0.1792 0.1792 0.1928 0.1961 0.2615 0.2615 0.2446 0.2408 0.2347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.86892994 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402726.78672905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04414536 PAW double counting = 61300.97173123 -59679.38556371 entropy T*S EENTRO = 0.00117658 eigenvalues EBANDS = -2430.26928628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39001259 eV energy without entropy = -416.39118916 energy(sigma->0) = -416.39040478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10602 total energy-change (2. order) :-0.2565902E-01 (-0.6160629E-04) number of electron 674.0000009 magnetization 0.3322055 augmentation part 200.1486348 magnetization 0.3159319 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.405439 electrons x Angstroem Tr[quadrupol] -14401.254645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004809 eV added-field ion interaction -16.712666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33738E-01 rms(broyden)= 0.33730E-01 rms(prec ) = 0.35514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 23.1523 6.7748 2.9315 2.4075 1.4552 1.4552 1.8583 1.5318 1.5318 0.9773 0.9773 0.9958 0.9958 0.8333 0.8333 0.6545 0.6545 0.6236 0.6176 0.6176 0.5383 0.5383 0.4060 0.1407 0.2064 0.2064 0.3437 0.3238 0.3094 0.3094 0.2934 0.1674 0.1697 0.1792 0.1792 0.1927 0.1961 0.2617 0.2617 0.2443 0.2413 0.2348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.93480618 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402726.77552012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03159958 PAW double counting = 61303.67985482 -59682.09536320 entropy T*S EENTRO = 0.00174136 eigenvalues EBANDS = -2430.35837357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41567161 eV energy without entropy = -416.41741297 energy(sigma->0) = -416.41625206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11539 total energy-change (2. order) :-0.2566887E-01 (-0.1505884E-03) number of electron 674.0000009 magnetization 0.3307901 augmentation part 200.1427438 magnetization 0.2538089 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.403503 electrons x Angstroem Tr[quadrupol] -14401.164260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004763 eV added-field ion interaction -16.632888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28434E-01 rms(broyden)= 0.28431E-01 rms(prec ) = 0.29693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3733 23.1798 7.3780 2.9276 2.4203 1.4633 1.4633 1.7715 1.5043 1.5043 1.1447 0.9829 0.9829 0.9257 0.9257 0.7048 0.7048 0.7306 0.7306 0.6148 0.6148 0.5530 0.5530 0.4633 0.3647 0.1408 0.2078 0.2078 0.3171 0.3171 0.3162 0.3162 0.1674 0.1697 0.1792 0.1792 0.1927 0.1961 0.2898 0.2621 0.2621 0.2442 0.2414 0.2346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.01462998 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402727.13620731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03175026 PAW double counting = 61308.73405664 -59687.14965222 entropy T*S EENTRO = 0.00156905 eigenvalues EBANDS = -2430.10307022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44134048 eV energy without entropy = -416.44290952 energy(sigma->0) = -416.44186349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10994 total energy-change (2. order) :-0.2685877E-01 (-0.6711140E-04) number of electron 674.0000009 magnetization 0.1551596 augmentation part 200.1411747 magnetization 0.0742047 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.407932 electrons x Angstroem Tr[quadrupol] -14400.295873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004868 eV added-field ion interaction -32.637867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24096E-01 rms(broyden)= 0.24096E-01 rms(prec ) = 0.25983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 23.4172 7.8317 2.9256 2.6408 1.4520 1.4520 1.9039 1.9039 1.3801 1.3801 0.9864 0.9864 0.9299 0.9299 0.7430 0.7430 0.7546 0.7546 0.6003 0.6003 0.5841 0.5841 0.5155 0.3917 0.1360 0.2112 0.2112 0.3565 0.3292 0.3292 0.3128 0.1672 0.1698 0.1759 0.1813 0.1925 0.1961 0.3007 0.2741 0.2622 0.2359 0.2471 0.2421 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.00954616 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402726.26686050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01100726 PAW double counting = 61309.19712621 -59687.61703072 entropy T*S EENTRO = 0.00105226 eigenvalues EBANDS = -2414.96862327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46819925 eV energy without entropy = -416.46925151 energy(sigma->0) = -416.46855000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11411 total energy-change (2. order) :-0.3580459E-01 (-0.7728392E-04) number of electron 674.0000009 magnetization 0.1535933 augmentation part 200.1436447 magnetization 0.1109019 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.412832 electrons x Angstroem Tr[quadrupol] -14399.872947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004986 eV added-field ion interaction -40.420329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19956E-01 rms(broyden)= 0.19955E-01 rms(prec ) = 0.22113E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1564 13.4888 7.0697 3.0213 2.3247 1.7917 1.3115 1.3115 1.0066 1.0066 1.1495 1.1495 1.1341 0.8173 0.8173 0.7203 0.7203 0.6583 0.5675 0.5237 0.5237 0.4771 0.0839 0.3845 0.3421 0.3421 0.3291 0.3164 0.3059 0.1721 0.1721 0.1670 0.1679 0.1899 0.1958 0.2170 0.2818 0.2405 0.2454 0.2535 0.2587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.22696683 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402725.45104616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.97838845 PAW double counting = 61307.96734511 -59686.39546842 entropy T*S EENTRO = 0.00051409 eigenvalues EBANDS = -2407.99628708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50400384 eV energy without entropy = -416.50451793 energy(sigma->0) = -416.50417520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11558 total energy-change (2. order) :-0.4196499E-01 (-0.5956559E-04) number of electron 674.0000009 magnetization 0.2175053 augmentation part 200.1444540 magnetization 0.1790430 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.415992 electrons x Angstroem Tr[quadrupol] -14399.615164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005063 eV added-field ion interaction -44.453143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17325E-01 rms(broyden)= 0.17323E-01 rms(prec ) = 0.19961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1924 13.7769 8.1861 3.2221 2.3203 1.8887 1.3456 1.3456 1.4917 1.1090 1.1090 1.0393 1.0393 0.7879 0.7879 0.8102 0.7163 0.7163 0.5925 0.5219 0.5219 0.5432 0.0843 0.4019 0.3666 0.3401 0.3401 0.1719 0.1719 0.1684 0.1669 0.1899 0.1958 0.2171 0.3180 0.3083 0.2993 0.2801 0.2405 0.2454 0.2526 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.19407607 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402724.78327368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.94584934 PAW double counting = 61307.52185733 -59685.94739080 entropy T*S EENTRO = 0.00002232 eigenvalues EBANDS = -2404.64269274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54596883 eV energy without entropy = -416.54599114 energy(sigma->0) = -416.54597627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11701 total energy-change (2. order) :-0.3927508E-01 (-0.5166968E-04) number of electron 674.0000009 magnetization 0.2277386 augmentation part 200.1442170 magnetization 0.1758258 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.413956 electrons x Angstroem Tr[quadrupol] -14399.532318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005013 eV added-field ion interaction -44.235584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16582E-01 rms(broyden)= 0.16581E-01 rms(prec ) = 0.18667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2018 13.9904 8.6455 3.3672 2.2747 1.9717 1.3542 1.3542 1.5068 1.2651 1.2651 1.0303 1.0303 0.8637 0.7620 0.7620 0.7095 0.7095 0.5838 0.5838 0.5148 0.5148 0.0841 0.4181 0.4181 0.3493 0.3493 0.1704 0.1704 0.1686 0.1671 0.1893 0.1959 0.2163 0.3253 0.3180 0.3041 0.2973 0.2805 0.2406 0.2450 0.2524 0.2572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.41168430 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402723.43616415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.91285145 PAW double counting = 61308.20696034 -59686.62964675 entropy T*S EENTRO = -0.00042270 eigenvalues EBANDS = -2406.21608972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58524390 eV energy without entropy = -416.58482120 energy(sigma->0) = -416.58510300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9931 total energy-change (2. order) :-0.1399415E-01 (-0.1700914E-04) number of electron 674.0000009 magnetization 0.1303126 augmentation part 200.1456353 magnetization 0.0756982 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.411107 electrons x Angstroem Tr[quadrupol] -14399.738607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004944 eV added-field ion interaction -39.024818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15985E-01 rms(broyden)= 0.15985E-01 rms(prec ) = 0.17635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2237 14.9560 8.5453 3.6807 2.1715 2.1715 1.3062 1.3062 1.4364 1.4364 1.5072 0.9957 0.9957 0.9249 0.7794 0.7794 0.7143 0.7143 0.6242 0.6242 0.5186 0.5186 0.4932 0.4932 0.0841 0.3767 0.3402 0.3402 0.1706 0.1706 0.1670 0.1686 0.1893 0.1959 0.2164 0.3257 0.3189 0.3045 0.2892 0.2720 0.2406 0.2451 0.2574 0.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.62251932 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402722.64133615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.90232609 PAW double counting = 61307.71600079 -59686.13443818 entropy T*S EENTRO = -0.00057071 eigenvalues EBANDS = -2412.22932256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59923805 eV energy without entropy = -416.59866735 energy(sigma->0) = -416.59904782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9478 total energy-change (2. order) :-0.6008856E-02 (-0.9300797E-05) number of electron 674.0000009 magnetization 0.0696840 augmentation part 200.1479792 magnetization 0.0346248 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.411851 electrons x Angstroem Tr[quadrupol] -14399.608613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004962 eV added-field ion interaction -41.553021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13051E-01 rms(broyden)= 0.13050E-01 rms(prec ) = 0.14854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2434 15.8247 8.6528 3.8121 2.2435 2.2435 1.2987 1.2987 1.7430 1.4056 1.4056 0.9921 0.9921 1.0004 0.8282 0.8282 0.7325 0.7325 0.6397 0.6397 0.5262 0.5262 0.5359 0.5359 0.0846 0.3743 0.3605 0.3416 0.3416 0.1691 0.1691 0.1694 0.1667 0.1889 0.1959 0.2179 0.3222 0.3096 0.3096 0.2847 0.2697 0.2405 0.2451 0.2572 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.09429833 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402722.37731267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89857080 PAW double counting = 61306.32050995 -59684.73688946 entropy T*S EENTRO = -0.00068095 eigenvalues EBANDS = -2409.96932625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60524691 eV energy without entropy = -416.60456595 energy(sigma->0) = -416.60501992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8757 total energy-change (2. order) :-0.2926762E-02 (-0.5863017E-05) number of electron 674.0000009 magnetization 0.0797816 augmentation part 200.1491761 magnetization 0.0563034 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.410959 electrons x Angstroem Tr[quadrupol] -14399.601631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004941 eV added-field ion interaction -41.463078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11454E-01 rms(broyden)= 0.11453E-01 rms(prec ) = 0.12763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1447 12.3130 6.2560 3.7962 2.4182 1.4816 1.4816 1.8607 1.4386 1.3075 1.3075 0.8171 0.8171 0.8484 0.8484 0.6855 0.6855 0.6345 0.5858 0.5858 0.5046 0.0895 0.4195 0.3497 0.3497 0.3481 0.3481 0.1528 0.1667 0.1694 0.1694 0.1859 0.2065 0.3217 0.3026 0.2359 0.2758 0.2670 0.2599 0.2465 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.18426228 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402722.11913201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89696604 PAW double counting = 61305.64604162 -59684.06067635 entropy T*S EENTRO = -0.00069607 eigenvalues EBANDS = -2410.32052252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60817367 eV energy without entropy = -416.60747760 energy(sigma->0) = -416.60794165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7376 total energy-change (2. order) :-0.6969094E-03 (-0.2536601E-05) number of electron 674.0000009 magnetization 0.0541280 augmentation part 200.1494999 magnetization 0.0286821 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.409696 electrons x Angstroem Tr[quadrupol] -14399.544579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004910 eV added-field ion interaction -42.558020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10562E-01 rms(broyden)= 0.10562E-01 rms(prec ) = 0.11596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1572 13.1485 6.0694 4.0101 2.4059 1.4617 1.4617 1.8757 1.5046 1.4152 1.1305 1.1305 0.8345 0.8345 0.7470 0.7470 0.7739 0.6562 0.6000 0.6000 0.5145 0.4861 0.0895 0.3747 0.3644 0.3644 0.3373 0.3373 0.1485 0.1667 0.1695 0.1695 0.1859 0.2061 0.3066 0.2933 0.2737 0.2358 0.2613 0.2567 0.2464 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.08935113 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402722.14535481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89805743 PAW double counting = 61305.80087267 -59684.21624666 entropy T*S EENTRO = -0.00071448 eigenvalues EBANDS = -2409.20041920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60887058 eV energy without entropy = -416.60815610 energy(sigma->0) = -416.60863242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7246 total energy-change (2. order) :-0.7662059E-03 (-0.2493060E-05) number of electron 674.0000009 magnetization 0.0333059 augmentation part 200.1506311 magnetization 0.0137415 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.408536 electrons x Angstroem Tr[quadrupol] -14399.532708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004883 eV added-field ion interaction -42.437556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91801E-02 rms(broyden)= 0.91798E-02 rms(prec ) = 0.10036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1900 14.1918 5.9588 4.3360 2.3911 2.1748 1.4545 1.4545 1.8051 1.3922 1.2867 1.2867 0.7831 0.7831 0.7617 0.7617 0.8023 0.5922 0.5922 0.6185 0.6154 0.4977 0.0886 0.4654 0.3589 0.3589 0.3544 0.3544 0.1483 0.1681 0.1681 0.1665 0.1859 0.2060 0.3118 0.3053 0.2842 0.2713 0.2611 0.2377 0.2460 0.2494 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.20984294 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402721.78059729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89811308 PAW double counting = 61305.61468491 -59684.03140827 entropy T*S EENTRO = -0.00071811 eigenvalues EBANDS = -2409.68513740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60963679 eV energy without entropy = -416.60891868 energy(sigma->0) = -416.60939742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7058 total energy-change (2. order) :-0.4397266E-03 (-0.1911618E-05) number of electron 674.0000009 magnetization 0.0440342 augmentation part 200.1515558 magnetization 0.0288770 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.407467 electrons x Angstroem Tr[quadrupol] -14399.517705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004857 eV added-field ion interaction -42.326423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80369E-02 rms(broyden)= 0.80366E-02 rms(prec ) = 0.88230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1915 14.3307 5.9572 4.5830 1.4903 1.4903 2.3439 2.2195 1.8797 1.3516 1.3516 1.3518 0.7923 0.7923 0.9209 0.7893 0.7893 0.5974 0.5974 0.6282 0.6282 0.5666 0.4979 0.0824 0.3804 0.3610 0.3610 0.3291 0.3291 0.1459 0.1859 0.1674 0.1674 0.1664 0.2049 0.3112 0.3007 0.2766 0.2766 0.2614 0.2373 0.2469 0.2469 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.32100109 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402721.34077756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89757832 PAW double counting = 61305.43771145 -59683.85552030 entropy T*S EENTRO = -0.00072046 eigenvalues EBANDS = -2410.23493239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61007651 eV energy without entropy = -416.60935605 energy(sigma->0) = -416.60983636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6855 total energy-change (2. order) :-0.3336164E-03 (-0.1934105E-05) number of electron 674.0000009 magnetization 0.0599227 augmentation part 200.1519670 magnetization 0.0431481 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.406036 electrons x Angstroem Tr[quadrupol] -14399.504107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004823 eV added-field ion interaction -42.177767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69301E-02 rms(broyden)= 0.69298E-02 rms(prec ) = 0.75879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2095 14.3500 5.6854 5.6854 2.3672 2.1383 2.1383 1.4411 1.4411 1.4178 1.4178 1.2323 1.1830 0.8507 0.8507 0.7942 0.7942 0.6937 0.6937 0.5949 0.5949 0.6188 0.4968 0.0833 0.4554 0.1438 0.3666 0.3541 0.3541 0.3423 0.3423 0.1683 0.1683 0.1666 0.1860 0.2043 0.3126 0.3016 0.2763 0.2730 0.2611 0.2372 0.2488 0.2488 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.46969156 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402720.99659580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89848838 PAW double counting = 61305.63612370 -59684.05494495 entropy T*S EENTRO = -0.00072392 eigenvalues EBANDS = -2410.72803243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61041013 eV energy without entropy = -416.60968621 energy(sigma->0) = -416.61016882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7141 total energy-change (2. order) :-0.2071897E-03 (-0.2548537E-05) number of electron 674.0000009 magnetization 0.0367986 augmentation part 200.1525267 magnetization 0.0178777 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.402520 electrons x Angstroem Tr[quadrupol] -14400.345917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004740 eV added-field ion interaction -24.999069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61388E-02 rms(broyden)= 0.61382E-02 rms(prec ) = 0.67507E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1310 12.2925 4.9827 3.9003 2.1961 1.9588 1.9588 1.3439 1.3439 1.3899 1.3899 0.9256 0.9256 0.8268 0.6488 0.6488 0.6784 0.6784 0.6165 0.6165 0.6012 0.5372 0.0800 0.1155 0.3721 0.3648 0.3485 0.3485 0.1676 0.1665 0.1828 0.1859 0.3099 0.3099 0.2370 0.2883 0.2797 0.2582 0.2694 0.2445 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.64847261 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402720.62716842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.90046989 PAW double counting = 61305.92603157 -59684.34620262 entropy T*S EENTRO = -0.00070834 eigenvalues EBANDS = -2428.27709535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61061732 eV energy without entropy = -416.60990898 energy(sigma->0) = -416.61038120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7080 total energy-change (2. order) : 0.2192419E-03 (-0.1774858E-05) number of electron 674.0000009 magnetization 0.0441938 augmentation part 200.1534429 magnetization 0.0308823 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.402173 electrons x Angstroem Tr[quadrupol] -14400.697655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004732 eV added-field ion interaction -17.777969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45702E-02 rms(broyden)= 0.45698E-02 rms(prec ) = 0.49671E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1284 12.4580 5.0759 3.9997 2.2526 2.0395 2.0395 1.3372 1.3372 1.3428 1.3428 0.9632 0.9632 0.6748 0.6748 0.7549 0.7219 0.7219 0.6213 0.6213 0.6071 0.5399 0.0546 0.4333 0.1151 0.3762 0.3629 0.3514 0.3514 0.1677 0.1666 0.1823 0.1859 0.3068 0.3068 0.2849 0.2367 0.2692 0.2641 0.2641 0.2450 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.86958088 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402720.18358498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.90059938 PAW double counting = 61305.69421791 -59684.11503949 entropy T*S EENTRO = -0.00071204 eigenvalues EBANDS = -2435.94104306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61039808 eV energy without entropy = -416.60968603 energy(sigma->0) = -416.61016073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6378 total energy-change (2. order) :-0.4653812E-04 (-0.8749511E-06) number of electron 674.0000009 magnetization 0.0453772 augmentation part 200.1537079 magnetization 0.0308101 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.401726 electrons x Angstroem Tr[quadrupol] -14400.866726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004721 eV added-field ion interaction -14.162413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41343E-02 rms(broyden)= 0.41340E-02 rms(prec ) = 0.45034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1350 12.4668 5.3480 4.2978 2.4434 2.0084 2.0084 1.3462 1.3462 1.3088 1.3088 1.1052 1.1052 0.7908 0.7908 0.7707 0.6626 0.6626 0.6142 0.6142 0.6049 0.5587 0.0490 0.5111 0.1150 0.3842 0.3629 0.3561 0.3561 0.1678 0.1665 0.1822 0.1858 0.3090 0.3090 0.2859 0.2724 0.2724 0.2610 0.2299 0.2367 0.2497 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.48514739 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402719.86496382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.90082353 PAW double counting = 61305.80062391 -59684.22180165 entropy T*S EENTRO = -0.00070459 eigenvalues EBANDS = -2439.87515273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61044461 eV energy without entropy = -416.60974002 energy(sigma->0) = -416.61020975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5605 total energy-change (2. order) :-0.9846163E-04 (-0.5556546E-06) number of electron 674.0000009 magnetization 0.0374968 augmentation part 200.1540302 magnetization 0.0229248 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.401066 electrons x Angstroem Tr[quadrupol] -14400.852944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004706 eV added-field ion interaction -14.139177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36920E-02 rms(broyden)= 0.36917E-02 rms(prec ) = 0.40326E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1433 12.7139 5.8408 4.2344 2.5053 2.1265 1.3634 1.3634 1.7321 1.7321 1.2822 1.2822 0.9281 0.9281 0.7889 0.7889 0.6634 0.6634 0.5913 0.5913 0.6171 0.6171 0.0502 0.5145 0.1176 0.4151 0.1664 0.1676 0.1805 0.1851 0.1865 0.3641 0.3544 0.3544 0.3138 0.3138 0.3072 0.2368 0.2828 0.2771 0.2692 0.2566 0.2489 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.50839905 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402719.52837202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.90074619 PAW double counting = 61305.84982246 -59684.27123115 entropy T*S EENTRO = -0.00070974 eigenvalues EBANDS = -2440.23478121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61054308 eV energy without entropy = -416.60983334 energy(sigma->0) = -416.61030650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5329 total energy-change (2. order) :-0.5426643E-04 (-0.2827356E-06) number of electron 674.0000009 magnetization 0.0202990 augmentation part 200.1542900 magnetization 0.0079294 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.400431 electrons x Angstroem Tr[quadrupol] -14400.844654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004691 eV added-field ion interaction -14.116778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33045E-02 rms(broyden)= 0.33043E-02 rms(prec ) = 0.35575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1752 13.1527 6.3660 4.2599 2.9324 2.2556 1.8733 1.8733 1.3487 1.3487 1.2752 1.2752 0.9803 0.9803 0.7937 0.7937 0.6689 0.6689 0.6339 0.6327 0.6327 0.5984 0.5984 0.0444 0.5144 0.1183 0.4090 0.3624 0.3606 0.3606 0.1664 0.1692 0.1723 0.1828 0.1859 0.3108 0.3108 0.2365 0.2922 0.2459 0.2496 0.2543 0.2632 0.2709 0.2836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.53081225 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402719.28347107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.90059472 PAW double counting = 61305.86447369 -59684.28617930 entropy T*S EENTRO = -0.00070465 eigenvalues EBANDS = -2440.50170634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61059734 eV energy without entropy = -416.60989270 energy(sigma->0) = -416.61036246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6528 total energy-change (2. order) :-0.7010213E-04 (-0.7369569E-06) number of electron 674.0000009 magnetization 0.0045097 augmentation part 200.1549290 magnetization -0.0033949 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.399398 electrons x Angstroem Tr[quadrupol] -14400.709068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004667 eV added-field ion interaction -16.463649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23783E-02 rms(broyden)= 0.23779E-02 rms(prec ) = 0.26180E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1960 11.7752 6.8277 4.8833 2.8605 2.2634 1.7545 1.7545 1.2825 1.2825 1.1405 1.1405 0.7083 0.7083 0.7846 0.5888 0.5888 0.6379 0.6041 0.5439 0.5439 0.0389 0.3897 0.3897 0.1194 0.3709 0.3709 0.1906 0.1646 0.1674 0.1715 0.3556 0.3183 0.2310 0.2934 0.2846 0.2754 0.2754 0.2615 0.2490 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.18396549 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402718.84586863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.90041680 PAW double counting = 61305.84133307 -59684.26409047 entropy T*S EENTRO = -0.00069894 eigenvalues EBANDS = -2438.59130810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61066744 eV energy without entropy = -416.60996850 energy(sigma->0) = -416.61043446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6321 total energy-change (2. order) :-0.9739324E-04 (-0.6590429E-06) number of electron 674.0000009 magnetization 0.0070146 augmentation part 200.1555362 magnetization 0.0034590 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.398287 electrons x Angstroem Tr[quadrupol] -14400.515038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004641 eV added-field ion interaction -19.982870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16430E-02 rms(broyden)= 0.16424E-02 rms(prec ) = 0.19231E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1902 11.8274 6.5760 5.4294 2.8249 2.2867 1.7904 1.7904 1.3407 1.3407 1.1113 1.1113 0.7136 0.7136 0.7839 0.7839 0.5867 0.5867 0.6306 0.0384 0.5249 0.5420 0.3871 0.3871 0.1182 0.3881 0.3881 0.1901 0.1669 0.1655 0.1720 0.3480 0.3480 0.3040 0.2794 0.2794 0.2812 0.2812 0.2299 0.2555 0.2475 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.66477084 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402718.45573845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.90047317 PAW double counting = 61305.81835210 -59684.24201596 entropy T*S EENTRO = -0.00069305 eigenvalues EBANDS = -2435.46149683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61076484 eV energy without entropy = -416.61007178 energy(sigma->0) = -416.61053382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4410 total energy-change (2. order) :-0.2185097E-03 (-0.2219323E-06) number of electron 674.0000009 magnetization 0.0032535 augmentation part 200.1557051 magnetization -0.0003333 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.397503 electrons x Angstroem Tr[quadrupol] -14400.385934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004623 eV added-field ion interaction -22.315509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13479E-02 rms(broyden)= 0.13474E-02 rms(prec ) = 0.15986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2114 12.2172 6.2967 6.2967 2.8906 2.3018 1.8606 1.8606 1.4154 1.4154 1.0295 1.0295 1.0433 0.8881 0.6753 0.6753 0.6337 0.6337 0.6266 0.0393 0.5305 0.5305 0.5450 0.3809 0.3809 0.1178 0.3985 0.3985 0.3579 0.1899 0.1655 0.1673 0.1717 0.3255 0.2194 0.3122 0.2887 0.2887 0.2741 0.2679 0.2413 0.2509 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.33214979 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402718.23998013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.90042177 PAW double counting = 61305.84167246 -59684.26512902 entropy T*S EENTRO = -0.00069187 eigenvalues EBANDS = -2433.34500969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61098335 eV energy without entropy = -416.61029148 energy(sigma->0) = -416.61075272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5475 total energy-change (2. order) :-0.1711496E-03 (-0.4117869E-06) number of electron 674.0000009 magnetization -0.0001816 augmentation part 200.1561060 magnetization -0.0023234 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.396407 electrons x Angstroem Tr[quadrupol] -14400.191433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004597 eV added-field ion interaction -25.802167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74242E-03 rms(broyden)= 0.74138E-03 rms(prec ) = 0.88792E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2333 12.5265 7.9557 5.3322 3.1857 2.2849 1.9254 1.9254 1.4681 1.4681 1.1334 1.1334 1.0462 0.8660 0.7023 0.7023 0.6277 0.6277 0.6286 0.6286 0.0370 0.5392 0.5392 0.3801 0.3801 0.1191 0.3958 0.3958 0.3575 0.3366 0.3366 0.1889 0.1657 0.1673 0.1717 0.2063 0.3038 0.2887 0.2752 0.2752 0.2662 0.2407 0.2506 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.84551737 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402717.86023262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.90035852 PAW double counting = 61305.86195294 -59684.28568194 entropy T*S EENTRO = -0.00068891 eigenvalues EBANDS = -2430.23796319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61115450 eV energy without entropy = -416.61046558 energy(sigma->0) = -416.61092486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5764 total energy-change (2. order) :-0.2686653E-03 (-0.4639101E-06) number of electron 674.0000009 magnetization -0.0016501 augmentation part 200.1565072 magnetization -0.0022804 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.395115 electrons x Angstroem Tr[quadrupol] -14400.056823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004567 eV added-field ion interaction -28.075832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39392E-03 rms(broyden)= 0.39185E-03 rms(prec ) = 0.52592E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2540 12.9895 8.7030 4.9292 3.4671 2.2940 2.0609 2.0609 1.4455 1.4455 1.2058 1.2058 1.0452 0.9942 0.6976 0.6976 0.7259 0.6307 0.6307 0.6337 0.0361 0.5702 0.5247 0.4609 0.3853 0.3853 0.1190 0.3932 0.3932 0.1672 0.1658 0.1721 0.1863 0.1930 0.3538 0.3538 0.3089 0.3089 0.2365 0.2866 0.2670 0.2757 0.2757 0.2501 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.57188209 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402717.44357677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.90023438 PAW double counting = 61305.89195616 -59684.31583216 entropy T*S EENTRO = -0.00068737 eigenvalues EBANDS = -2428.38098284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61142316 eV energy without entropy = -416.61073580 energy(sigma->0) = -416.61119404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5479 total energy-change (2. order) :-0.2286263E-03 (-0.3187261E-06) number of electron 674.0000009 magnetization -0.0020815 augmentation part 200.1567210 magnetization -0.0019630 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.395375 electrons x Angstroem Tr[quadrupol] -14400.882164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004573 eV added-field ion interaction -11.579254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10333E-02 rms(broyden)= 0.10326E-02 rms(prec ) = 0.14465E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1195 9.8102 7.3015 3.5638 2.6961 2.3266 1.7076 1.4910 1.3214 1.3214 0.9867 0.9867 0.9930 0.7765 0.7765 0.7315 0.6220 0.6220 0.5945 0.0302 0.4923 0.4362 0.4362 0.1034 0.4121 0.1666 0.1709 0.1776 0.1776 0.3626 0.3626 0.3506 0.2349 0.3111 0.3111 0.2988 0.2466 0.2506 0.2683 0.2756 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.06845470 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402717.15705029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.90012193 PAW double counting = 61305.91602667 -59684.34001044 entropy T*S EENTRO = -0.00068964 eigenvalues EBANDS = -2445.16408806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61165179 eV energy without entropy = -416.61096214 energy(sigma->0) = -416.61142191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3261 total energy-change (2. order) :-0.3186888E-04 (-0.5159101E-07) number of electron 674.0000009 magnetization -0.0021725 augmentation part 200.1566209 magnetization -0.0021473 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.395381 electrons x Angstroem Tr[quadrupol] -14401.242993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004573 eV added-field ion interaction -4.501435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44231E-03 rms(broyden)= 0.44106E-03 rms(prec ) = 0.61492E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1355 9.8272 8.1988 3.7787 2.8795 2.1926 1.7810 1.4916 1.2808 1.2808 1.0577 1.0577 0.8867 0.8142 0.8142 0.7821 0.6800 0.0322 0.5333 0.5333 0.5672 0.5672 0.1045 0.4003 0.4003 0.4123 0.1667 0.1709 0.1774 0.1774 0.3656 0.3570 0.3295 0.2337 0.3130 0.2466 0.2513 0.2972 0.2669 0.2733 0.2895 0.2834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.14627303 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402717.21729291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89990383 PAW double counting = 61305.92208731 -59684.34599691 entropy T*S EENTRO = -0.00068906 eigenvalues EBANDS = -2452.18155229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61168366 eV energy without entropy = -416.61099460 energy(sigma->0) = -416.61145397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3313 total energy-change (2. order) :-0.7764684E-04 (-0.5302773E-07) number of electron 674.0000009 magnetization -0.0016035 augmentation part 200.1566604 magnetization -0.0013785 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.394734 electrons x Angstroem Tr[quadrupol] -14401.357688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004558 eV added-field ion interaction -2.138604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21056E-03 rms(broyden)= 0.20789E-03 rms(prec ) = 0.27139E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1525 10.0468 8.5011 3.9691 2.8928 2.1053 2.1053 1.4942 1.3164 1.2613 1.2613 1.1581 0.8662 0.8662 0.8098 0.8098 0.6951 0.5816 0.5816 0.0305 0.5925 0.5133 0.1017 0.4726 0.4161 0.4161 0.4006 0.1667 0.1751 0.1751 0.1707 0.3648 0.3545 0.3187 0.3167 0.3014 0.2333 0.2751 0.2751 0.2674 0.2436 0.2516 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.50911880 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402717.13000197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89975978 PAW double counting = 61305.94908347 -59684.37306395 entropy T*S EENTRO = -0.00068634 eigenvalues EBANDS = -2454.63155444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61176130 eV energy without entropy = -416.61107497 energy(sigma->0) = -416.61153253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3542 total energy-change (2. order) :-0.6196463E-04 (-0.5711185E-07) number of electron 674.0000009 magnetization -0.0013428 augmentation part 200.1567073 magnetization -0.0011389 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.394103 electrons x Angstroem Tr[quadrupol] -14401.352898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004544 eV added-field ion interaction -2.135186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40703E-03 rms(broyden)= 0.40567E-03 rms(prec ) = 0.58792E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1919 10.9581 9.3382 3.9927 2.8885 2.2661 2.2661 1.5171 1.4155 1.2858 1.2858 0.9990 0.9990 0.8801 0.8801 0.7997 0.6696 0.6696 0.6004 0.6004 0.0317 0.5843 0.5253 0.1060 0.4164 0.4164 0.3982 0.3949 0.1722 0.1722 0.1676 0.1709 0.3696 0.2103 0.3200 0.3200 0.3160 0.3031 0.2318 0.2745 0.2686 0.2686 0.2479 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.51255193 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402717.05075084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89968332 PAW double counting = 61305.96358623 -59684.38765970 entropy T*S EENTRO = -0.00068548 eigenvalues EBANDS = -2454.71413207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61182327 eV energy without entropy = -416.61113779 energy(sigma->0) = -416.61159478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3292 total energy-change (2. order) :-0.3865499E-04 (-0.4839186E-07) number of electron 674.0000009 magnetization -0.0009521 augmentation part 200.1567522 magnetization -0.0006857 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.393684 electrons x Angstroem Tr[quadrupol] -14401.348563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004534 eV added-field ion interaction -2.132917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38577E-03 rms(broyden)= 0.38435E-03 rms(prec ) = 0.53585E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1948 11.0386 9.3947 4.0773 2.8790 2.4894 2.3136 1.5121 1.3730 1.3730 1.4064 1.0624 1.0624 0.9028 0.9028 0.7664 0.6304 0.6304 0.6713 0.6713 0.0319 0.6198 0.5385 0.1113 0.4534 0.4213 0.4213 0.1721 0.1721 0.1681 0.1709 0.3972 0.3756 0.2148 0.3315 0.3315 0.3229 0.3121 0.3023 0.2294 0.2740 0.2740 0.2684 0.2481 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.51483055 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402716.97300686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89962662 PAW double counting = 61305.96296527 -59684.38702361 entropy T*S EENTRO = -0.00068490 eigenvalues EBANDS = -2454.79415234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61186192 eV energy without entropy = -416.61117703 energy(sigma->0) = -416.61163363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2638 total energy-change (2. order) :-0.1405679E-04 (-0.1510671E-07) number of electron 674.0000009 magnetization -0.0000177 augmentation part 200.1567491 magnetization 0.0001639 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.393521 electrons x Angstroem Tr[quadrupol] -14401.287852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004530 eV added-field ion interaction -3.306146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32891E-03 rms(broyden)= 0.32726E-03 rms(prec ) = 0.43855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0261 8.5873 4.9053 3.1302 2.6830 1.9875 1.8052 1.4568 1.3125 1.2149 1.2149 0.9697 0.9527 0.9527 0.8145 0.6817 0.6817 0.0188 0.6028 0.5810 0.4989 0.4989 0.4198 0.4198 0.4171 0.1659 0.1711 0.1816 0.1967 0.3965 0.2328 0.3332 0.3332 0.3094 0.3094 0.2475 0.2511 0.2652 0.2715 0.2762 0.2964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.34160540 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402716.95778970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89957520 PAW double counting = 61305.95486832 -59684.37887006 entropy T*S EENTRO = -0.00068560 eigenvalues EBANDS = -2453.63616288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61187598 eV energy without entropy = -416.61119038 energy(sigma->0) = -416.61164745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1799126E-04 (-0.3131986E-07) number of electron 674.0000009 magnetization 0.0001168 augmentation part 200.1566062 magnetization -0.0001014 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.393709 electrons x Angstroem Tr[quadrupol] -14401.234033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004535 eV added-field ion interaction -4.482401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28965E-03 rms(broyden)= 0.28769E-03 rms(prec ) = 0.41980E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0292 8.9597 5.0743 3.1235 2.8566 2.0665 1.7785 1.4591 1.3135 1.1835 1.1835 1.0323 1.0323 0.8568 0.7500 0.7500 0.0235 0.5462 0.5462 0.6157 0.5983 0.5323 0.5323 0.4396 0.4002 0.4002 0.1656 0.1710 0.1830 0.2017 0.3501 0.2270 0.3286 0.3186 0.2992 0.2992 0.2512 0.2484 0.2725 0.2725 0.2795 0.2763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.16534555 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402717.09295414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89945984 PAW double counting = 61305.93682116 -59684.36065174 entropy T*S EENTRO = -0.00068641 eigenvalues EBANDS = -2452.32477558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61185799 eV energy without entropy = -416.61117158 energy(sigma->0) = -416.61162919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2370 total energy-change (2. order) :-0.8649491E-05 (-0.6051511E-08) number of electron 674.0000009 magnetization 0.0001168 augmentation part 200.1566062 magnetization -0.0001014 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.393609 electrons x Angstroem Tr[quadrupol] -14401.233464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004532 eV added-field ion interaction -4.481265 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.16648440 Ewald energy TEWEN = 352726.21495003 -Hartree energ DENC = -402717.08694065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89944283 PAW double counting = 61305.94148618 -59684.36533896 entropy T*S EENTRO = -0.00068646 eigenvalues EBANDS = -2452.33189731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61186664 eV energy without entropy = -416.61118018 energy(sigma->0) = -416.61163782 -------------------------------------------------------------------------------------------------------- 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 -73.7282 2 -73.7176 3 -73.7230 4 -73.7234 5 -73.7324 6 -73.7286 7 -73.7285 8 -73.7328 9 -73.7287 10 -73.7174 11 -73.7255 12 -73.7120 13 -73.7254 14 -73.7135 15 -73.7345 16 -73.7265 17 -74.2373 18 -74.2522 19 -74.2422 20 -74.2399 21 -74.2323 22 -74.2500 23 -74.2415 24 -74.2623 25 -74.2474 26 -74.2389 27 -74.2387 28 -74.2357 29 -74.2459 30 -74.2416 31 -74.2394 32 -74.2558 33 -74.2842 34 -74.2366 35 -74.2685 36 -74.2467 37 -74.2275 38 -74.2289 39 -74.2370 40 -74.2331 41 -74.2511 42 -74.2408 43 -74.2461 44 -74.2476 45 -74.2298 46 -74.2440 47 -74.2550 48 -74.2301 49 -73.8325 50 -73.6872 51 -73.7516 52 -73.7106 53 -73.7545 54 -73.7136 55 -73.7430 56 -73.7302 57 -73.7155 58 -73.7307 59 -73.7212 60 -73.7357 61 -73.7483 62 -73.7623 63 -73.7258 64 -73.7292 65 -40.4223 66 -39.3895 67 -39.3595 68 -39.6708 69 -76.5251 70 -76.0442 71 -77.0036 72 -77.2332 73 -95.2337 E-fermi : -0.0749 XC(G=0): -5.1404 alpha+bet : -5.3905 Fermi energy: -0.0749283740 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3138 1.00000 2 -21.2988 1.00000 3 -20.8021 1.00000 4 -20.4199 1.00000 5 -11.2266 1.00000 6 -9.6782 1.00000 7 -9.1867 1.00000 8 -8.3442 1.00000 9 -8.3047 1.00000 10 -7.8413 1.00000 11 -7.8391 1.00000 12 -7.8379 1.00000 13 -7.8327 1.00000 14 -7.8307 1.00000 15 -7.8290 1.00000 16 -7.2606 1.00000 17 -7.1912 1.00000 18 -7.1508 1.00000 19 -6.9620 1.00000 20 -6.9143 1.00000 21 -6.9054 1.00000 22 -6.9031 1.00000 23 -6.8944 1.00000 24 -6.7645 1.00000 25 -6.7632 1.00000 26 -6.7616 1.00000 27 -6.7545 1.00000 28 -6.7476 1.00000 29 -6.7436 1.00000 30 -6.7402 1.00000 31 -6.7396 1.00000 32 -6.7379 1.00000 33 -6.3046 1.00000 34 -6.3018 1.00000 35 -6.3002 1.00000 36 -6.0161 1.00000 37 -6.0095 1.00000 38 -6.0041 1.00000 39 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-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | 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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.70105 E6 (eV) : -19.9336 E8 (eV) : -17.7674 % 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 388368.63258387625.56357************ -485.23139 -149.87279 33.14543 Hartree398668.46186398056.27478************ -300.22323 -101.44678 73.24385 E(xc) -2989.99858 -2990.45080 -3009.48498 -0.74627 -0.23820 -0.22580 Local ************************805078.27107 761.52675 255.21129 -106.75950 n-local 306.64891 307.52845 244.08409 -0.26368 -0.21426 0.01225 augment 3335.63721 3335.54661 3451.74289 1.03622 -0.45575 -0.25268 Kinetic 9844.27728 9845.12258 10186.80379 23.92964 -5.10451 2.49750 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.67259 -39.61647 -26.67119 0.02650 0.01713 -0.01873 ------------------------------------------------------------------------------------- Total -70.70188 -68.25490 2.61485 0.05455 -2.10388 1.64232 in kB -36.62761 -35.35993 1.35464 0.02826 -1.08993 0.85081 external pressure = -23.54 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.854E+00 0.325E+00 0.287E+04 0.841E+00 -.287E+00 -.287E+04 0.175E-01 -.407E-01 -.998E+00 -.207E-03 0.295E-03 0.505E-02 -.802E-01 -.177E+01 0.287E+04 0.875E-01 0.177E+01 -.287E+04 -.577E-02 0.354E-02 -.101E+01 -.156E-03 0.171E-04 0.494E-02 -.288E+00 -.489E+00 0.287E+04 0.291E+00 0.502E+00 -.287E+04 -.642E-02 -.169E-01 -.105E+01 0.113E-03 0.339E-03 0.487E-02 0.302E+00 -.253E+01 0.287E+04 -.305E+00 0.251E+01 -.287E+04 0.175E-02 0.107E-01 -.105E+01 0.927E-04 0.220E-03 0.501E-02 0.772E-01 0.194E+01 0.287E+04 -.857E-01 -.192E+01 -.287E+04 0.146E-01 -.201E-01 -.105E+01 -.227E-03 -.256E-03 0.484E-02 -.327E+00 0.906E-01 0.286E+04 0.321E+00 -.113E+00 -.286E+04 0.543E-02 0.192E-01 -.109E+01 0.130E-03 -.302E-03 0.505E-02 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-.786E+01 -.412E-04 0.307E-03 -.324E-02 ----------------------------------------------------------------------------------------------- -.540E+02 0.264E+01 -.696E+01 -.824E-12 -.256E-12 0.250E-11 0.540E+02 -.264E+01 0.616E+01 -.635E-04 -.155E-02 0.800E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00395 6.36722 0.01841 0.003350 -0.002586 -0.008567 9.62002 8.76694 0.01310 0.001314 -0.003327 0.000877 8.23445 6.36744 0.01624 -0.003401 -0.003599 -0.026066 6.84602 8.76824 0.02017 -0.000948 -0.002666 -0.015906 12.38953 3.96504 0.02030 0.005901 -0.004802 -0.012233 11.00628 1.56300 0.02833 -0.000112 -0.003127 -0.008415 9.62018 3.96472 0.01979 -0.000631 -0.004649 -0.020989 2.69221 1.56659 0.02362 -0.000037 0.004224 0.001536 15.16078 8.76696 0.02384 0.003574 -0.002754 -0.009124 13.77296 6.36763 0.01448 0.002278 -0.001710 -0.005463 12.38910 8.76553 0.01955 0.002418 -0.004442 0.003028 5.45950 6.36733 0.01137 0.000542 -0.003871 -0.012885 8.23243 1.56150 0.02438 0.000978 -0.001131 -0.007087 6.84819 3.96331 0.01605 -0.002817 -0.000810 -0.014331 5.46131 1.56393 0.02807 0.000689 -0.001890 0.001311 4.07478 3.96359 0.01994 0.001447 -0.000213 -0.013230 12.39035 7.16262 2.31718 0.003734 -0.002555 -0.002911 11.00852 4.75991 2.31368 0.004641 0.001222 -0.026975 9.62217 7.16582 2.31115 0.000097 0.002520 -0.014775 13.77726 4.76197 2.30977 0.009880 0.002763 0.002716 11.00688 9.56193 2.32145 0.000294 0.002668 -0.001019 4.08535 2.36631 2.33051 0.002668 0.009486 -0.004555 8.23874 9.56984 2.31107 -0.000731 0.007852 -0.012653 12.40017 2.36192 2.32279 0.003184 0.009532 0.000415 8.23620 4.76039 2.30466 -0.002250 0.005178 -0.023264 6.84640 7.16433 2.30268 0.005903 0.002120 -0.009652 5.46281 4.76008 2.30466 0.001382 0.008985 -0.003781 15.16103 7.16153 2.30933 0.003125 -0.000052 -0.006693 9.62182 2.35795 2.31669 -0.000587 0.006007 -0.011176 13.77496 9.56269 2.32348 0.005829 0.001466 -0.008983 6.84816 2.36186 2.32193 0.004339 0.005824 -0.010732 16.54987 9.56234 2.32558 0.003700 0.003162 -0.011922 5.46934 3.16188 4.58723 0.007247 0.012586 -0.000161 4.07254 5.55798 4.55241 0.012282 0.008444 0.006364 2.69499 3.15842 4.58466 0.026981 0.014454 0.019312 12.38908 5.55428 4.57054 0.005956 0.008171 -0.012728 6.84652 0.75856 4.58675 0.007092 0.010437 -0.008564 11.00558 7.96122 4.58038 0.004609 0.012551 -0.018898 4.07814 0.76387 4.58489 0.002978 0.004250 -0.009224 13.77812 7.96648 4.57327 0.003609 -0.001805 -0.006033 9.62945 5.55838 4.55717 -0.001521 0.010387 -0.028757 8.24451 3.15342 4.56094 -0.025529 0.020236 -0.006252 6.85443 5.56476 4.54091 0.008313 -0.012704 -0.001632 11.01701 3.14592 4.57001 -0.004030 0.019313 -0.020210 8.23352 7.98299 4.55150 0.004606 -0.001175 -0.017645 1.30801 0.76326 4.58585 0.004551 0.004502 -0.018997 5.46289 7.96756 4.56885 0.002961 0.002552 -0.028707 9.62307 0.75806 4.58578 -0.003363 0.011785 -0.017521 6.84675 3.95382 6.82936 0.030630 0.051170 0.107083 5.45662 1.54663 6.89150 0.017573 0.023227 -0.008630 4.05282 3.96336 6.86684 0.049346 0.040168 0.044283 8.23605 1.55110 6.87894 0.009039 0.022759 -0.011831 5.46478 6.37678 6.81462 0.017133 0.025036 -0.031391 15.15986 8.76182 6.88750 0.010634 0.005248 -0.016915 13.76284 6.36903 6.84541 0.011778 0.010225 0.009088 12.39017 8.76019 6.88759 0.005475 0.013938 -0.013926 2.68623 1.55414 6.89216 0.010481 0.008144 -0.014849 12.38756 3.95667 6.88088 0.003160 0.013525 -0.024961 11.00620 1.55352 6.89192 0.000940 0.015561 -0.029354 9.64709 3.95523 6.83812 -0.004887 0.013991 -0.057136 9.62340 8.76828 6.88186 -0.005631 -0.006605 -0.030622 8.26035 6.39488 6.80444 -0.013269 -0.041601 0.078443 6.85182 8.76778 6.88041 0.006284 -0.006730 -0.033657 11.01026 6.36277 6.87991 -0.001796 0.005047 -0.039423 8.22221 3.85192 9.29214 0.893224 -0.425825 -0.255715 8.10242 5.38806 8.80263 -0.588306 -1.261269 0.570041 5.57311 4.80541 9.48184 -0.464611 0.324052 -0.100491 4.66942 6.09121 9.43790 -0.036407 -0.596329 -0.052971 7.61415 4.59315 9.25890 -1.040431 1.978850 -1.985351 4.63200 5.10477 9.35665 0.487031 0.193978 0.248117 8.78976 3.72103 11.06043 -1.979378 0.337695 2.205834 6.52296 5.00460 11.59570 1.222133 -0.686092 0.241438 7.48058 3.90470 11.80466 1.243360 -0.210969 -0.333948 ----------------------------------------------------------------------------------- total drift: -0.000450 0.000327 0.005667 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.3129212581 eV energy without entropy= -454.3122348000 energy(sigma->0) = -454.31269244 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.202 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.791 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 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.198 7.835 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.197 7.836 20 0.366 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.274 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.274 7.197 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 7.834 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 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.198 7.836 41 0.367 0.274 7.198 7.839 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 7.839 45 0.366 0.273 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 0.220 7.206 7.788 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 7.792 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 7.809 61 0.377 0.217 7.200 7.793 62 0.384 0.225 7.218 7.827 63 0.375 0.215 7.203 7.793 64 0.376 0.216 7.203 7.794 65 1.195 0.696 0.385 2.276 66 1.099 0.592 0.304 1.995 67 1.145 0.625 0.336 2.105 68 1.160 0.607 0.337 2.104 69 0.148 0.640 0.000 0.788 70 0.148 0.635 0.000 0.784 71 0.156 0.616 0.000 0.772 72 0.156 0.617 0.000 0.774 73 0.527 0.681 0.096 1.304 -------------------------------------------------- tot 29.43 21.34 462.32 513.08 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 0.000 0.000 2 -0.000 -0.000 0.000 0.000 3 -0.000 -0.000 0.000 0.000 4 -0.000 0.000 0.000 0.000 5 -0.000 -0.000 0.000 0.000 6 -0.000 -0.000 0.000 0.000 7 -0.000 -0.000 0.000 0.000 8 -0.000 -0.000 0.000 0.000 9 -0.000 0.000 0.000 0.000 10 -0.000 -0.000 0.000 0.000 11 -0.000 0.000 0.000 0.000 12 -0.000 -0.000 0.000 0.000 13 -0.000 0.000 0.000 0.000 14 -0.000 -0.000 0.000 0.000 15 -0.000 -0.000 0.000 0.000 16 -0.000 -0.000 0.000 0.000 17 0.000 -0.000 0.000 0.000 18 0.000 -0.000 0.000 0.000 19 0.000 -0.000 0.000 0.000 20 0.000 -0.000 0.000 0.000 21 0.000 -0.000 0.000 0.000 22 0.000 -0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 0.000 -0.000 0.000 0.000 25 0.000 -0.000 0.000 0.000 26 0.000 -0.000 0.000 0.000 27 0.000 -0.000 0.000 0.000 28 0.000 -0.000 0.000 0.000 29 0.000 -0.000 0.000 0.000 30 0.000 -0.000 0.000 0.000 31 0.000 -0.000 0.000 0.000 32 0.000 -0.000 0.000 0.000 33 -0.000 -0.000 0.000 0.000 34 0.000 -0.000 0.000 0.000 35 0.000 -0.000 0.000 0.000 36 0.000 -0.000 0.000 0.000 37 -0.000 -0.000 0.000 0.000 38 0.000 -0.000 0.000 0.000 39 0.000 -0.000 0.000 0.000 40 -0.000 -0.000 0.000 0.000 41 0.000 -0.000 0.000 0.000 42 -0.000 -0.000 0.000 0.000 43 -0.000 -0.000 0.000 0.000 44 0.000 -0.000 0.000 0.000 45 0.000 -0.000 0.000 0.000 46 0.000 -0.000 0.000 0.000 47 0.000 -0.000 0.000 0.000 48 0.000 -0.000 0.000 0.000 49 -0.000 -0.000 0.000 0.000 50 -0.000 -0.000 0.000 0.000 51 -0.000 -0.000 0.000 0.000 52 -0.000 -0.000 0.000 0.000 53 0.000 -0.000 0.000 0.000 54 0.000 -0.000 0.000 0.000 55 -0.000 -0.000 0.000 0.000 56 0.000 -0.000 0.000 0.000 57 -0.000 -0.000 0.000 0.000 58 -0.000 -0.000 0.000 0.000 59 0.000 -0.000 0.000 0.000 60 0.000 -0.000 0.000 0.000 61 0.000 -0.000 0.000 0.000 62 -0.000 -0.000 0.000 0.000 63 0.000 -0.000 0.000 0.000 64 0.000 -0.000 0.000 0.000 65 -0.000 0.000 0.000 -0.000 66 -0.000 -0.000 0.000 -0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 0.000 0.000 0.000 69 0.000 0.000 0.000 0.000 70 0.000 0.000 -0.000 0.000 71 0.000 0.000 -0.000 0.000 72 0.000 0.000 -0.000 0.000 73 -0.000 -0.000 0.000 -0.000 -------------------------------------------------- tot -0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 7069.032 User time (sec): 5759.242 System time (sec): 1309.790 Elapsed time (sec): 7084.320 Maximum memory used (kb): 221104. Average memory used (kb): N/A Minor page faults: 230899 Major page faults: 6 Voluntary context switches: 3778