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 2024.09.28 04:51:00 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 11 2.77 3 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 2.77 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 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 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 24 2.80 32 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 2.77 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 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 10 2.77 11 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 2.80 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 2.77 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 2.77 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- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 28 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 24 2.77 25 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 38 2.77 23 2.77 30 2.77 17 2.77 37 2.77 39 2.77 31 2.77 22 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 20 2.77 23 2.77 24 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 2.80 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 28 2.77 26 2.77 33 2.79 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 47 2.77 40 2.77 26 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 18 2.77 31 2.77 25 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 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 22 2.76 33 2.77 27 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 26 2.77 29 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 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 35 2.77 42 2.77 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 47 2.78 43 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 22 2.76 39 2.77 44 2.77 34 2.77 24 2.77 46 2.77 36 2.77 33 2.77 51 2.78 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 33 2.77 38 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 21 2.77 33 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 19 2.76 62 2.76 25 2.77 38 2.77 43 2.77 42 2.77 44 2.78 60 2.79 45 2.80 64 2.82 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.76 25 2.77 44 2.77 37 2.77 33 2.77 41 2.77 43 2.78 49 2.78 60 2.79 52 2.82 43 0.328 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 42 2.78 34 2.78 45 2.78 53 2.79 62 2.79 49 2.80 44 0.830 0.328 0.157- 24 2.75 46 2.75 29 2.76 48 2.77 35 2.77 60 2.77 36 2.77 42 2.77 18 2.77 41 2.78 58 2.81 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.75 39 2.76 62 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 32 2.77 39 2.77 24 2.77 47 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 45 2.77 46 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 2.77 40 2.77 32 2.77 46 2.77 30 2.77 37 2.78 29 2.78 52 2.80 54 2.80 59 2.80 49 0.412 0.412 0.235- 66 2.73 33 2.75 52 2.78 50 2.78 42 2.78 53 2.79 51 2.79 60 2.80 43 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 2.78 49 2.79 50 2.79 53 2.79 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 2.80 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 49 2.79 55 2.79 62 2.79 51 2.79 54 0.911 0.912 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 61 2.77 52 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 2.81 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 2.80 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 2.79 60 2.80 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 0.540 0.404 0.320- 69 0.96 66 1.58 66 0.451 0.560 0.303- 69 1.01 65 1.58 62 2.24 49 2.73 67 0.251 0.502 0.327- 70 0.99 68 1.56 68 0.104 0.635 0.325- 70 0.98 67 1.56 53 2.76 69 0.445 0.481 0.318- 65 0.96 66 1.01 70 0.152 0.533 0.322- 68 0.98 67 0.99 71 0.598 0.386 0.381- 72 0.330 0.519 0.398- 73 0.474 0.406 0.408- 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) 0.660946450 0.663128430 0.000624360 0.411155220 0.913060570 0.000456230 0.411112780 0.663150760 0.000531080 0.160874720 0.913189200 0.000689650 0.911019680 0.412936910 0.000678910 0.911317560 0.162768960 0.000966280 0.661233000 0.412905440 0.000659060 0.161218700 0.163163650 0.000803500 0.910919250 0.913065960 0.000827620 0.910675740 0.663185190 0.000494830 0.660985760 0.912915760 0.000683230 0.160852370 0.663137550 0.000387390 0.661208300 0.162634390 0.000834050 0.411272830 0.412776220 0.000543820 0.411145920 0.162868630 0.000957590 0.161115580 0.412810390 0.000655040 0.744573210 0.745965200 0.079765110 0.745037870 0.495731000 0.079622100 0.494694930 0.746319350 0.079546590 0.994689770 0.495954230 0.079507990 0.494816130 0.995876340 0.079917650 0.245209550 0.246456330 0.080187900 0.244729680 0.996683090 0.079555060 0.995406460 0.245993780 0.079954580 0.494927170 0.495823850 0.079322850 0.244445310 0.746149760 0.079286870 0.244801380 0.495788790 0.079339860 0.994548820 0.745853340 0.079510830 0.745041140 0.245584010 0.079748270 0.744487310 0.995942960 0.079979170 0.494678080 0.245982880 0.079913330 0.994800850 0.995863190 0.080065700 0.328634670 0.329267960 0.157849580 0.077924000 0.578846990 0.156714010 0.078606840 0.328953040 0.157801350 0.828186090 0.578481050 0.157300980 0.578039940 0.079025690 0.157870020 0.578063690 0.829180240 0.157638410 0.328035860 0.079533510 0.157798900 0.827887350 0.829660890 0.157421440 0.579033820 0.578899450 0.156845250 0.579256980 0.328498460 0.157015810 0.328492460 0.579433490 0.156347990 0.829731600 0.327720760 0.157300390 0.326966410 0.831321960 0.156675790 0.078213410 0.079433670 0.157828600 0.077871740 0.829682060 0.157294150 0.828451810 0.078945050 0.157837680 0.411704500 0.411889820 0.235217970 0.411646320 0.161134010 0.237173400 0.159349500 0.412741950 0.236331180 0.662045820 0.161628590 0.236793740 0.160916910 0.663993790 0.234597960 0.911116000 0.912488010 0.237052540 0.909695000 0.663282720 0.235616330 0.661333780 0.912379830 0.237043090 0.161363040 0.161813870 0.237180210 0.911221580 0.412080870 0.236788460 0.911765160 0.161810240 0.237178550 0.663956160 0.411919550 0.235399210 0.411377290 0.913097390 0.236824720 0.412024380 0.665740600 0.234289340 0.161466650 0.913036170 0.236789900 0.661695390 0.662634890 0.236742060 0.539561800 0.404059040 0.319627120 0.451457380 0.559752170 0.302822810 0.251481590 0.501899430 0.326577350 0.104334410 0.634529170 0.325187560 0.445436640 0.480639590 0.317740580 0.152014590 0.532588810 0.321926470 0.598362280 0.385952270 0.381396570 0.329693110 0.519051720 0.398396270 0.473806630 0.405624560 0.407531150 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) 0.66094645 0.66312843 0.00062436 0.41115522 0.91306057 0.00045623 0.41111278 0.66315076 0.00053108 0.16087472 0.91318920 0.00068965 0.91101968 0.41293691 0.00067891 0.91131756 0.16276896 0.00096628 0.66123300 0.41290544 0.00065906 0.16121870 0.16316365 0.00080350 0.91091925 0.91306596 0.00082762 0.91067574 0.66318519 0.00049483 0.66098576 0.91291576 0.00068323 0.16085237 0.66313755 0.00038739 0.66120830 0.16263439 0.00083405 0.41127283 0.41277622 0.00054382 0.41114592 0.16286863 0.00095759 0.16111558 0.41281039 0.00065504 0.74457321 0.74596520 0.07976511 0.74503787 0.49573100 0.07962210 0.49469493 0.74631935 0.07954659 0.99468977 0.49595423 0.07950799 0.49481613 0.99587634 0.07991765 0.24520955 0.24645633 0.08018790 0.24472968 0.99668309 0.07955506 0.99540646 0.24599378 0.07995458 0.49492717 0.49582385 0.07932285 0.24444531 0.74614976 0.07928687 0.24480138 0.49578879 0.07933986 0.99454882 0.74585334 0.07951083 0.74504114 0.24558401 0.07974827 0.74448731 0.99594296 0.07997917 0.49467808 0.24598288 0.07991333 0.99480085 0.99586319 0.08006570 0.32863467 0.32926796 0.15784958 0.07792400 0.57884699 0.15671401 0.07860684 0.32895304 0.15780135 0.82818609 0.57848105 0.15730098 0.57803994 0.07902569 0.15787002 0.57806369 0.82918024 0.15763841 0.32803586 0.07953351 0.15779890 0.82788735 0.82966089 0.15742144 0.57903382 0.57889945 0.15684525 0.57925698 0.32849846 0.15701581 0.32849246 0.57943349 0.15634799 0.82973160 0.32772076 0.15730039 0.32696641 0.83132196 0.15667579 0.07821341 0.07943367 0.15782860 0.07787174 0.82968206 0.15729415 0.82845181 0.07894505 0.15783768 0.41170450 0.41188982 0.23521797 0.41164632 0.16113401 0.23717340 0.15934950 0.41274195 0.23633118 0.66204582 0.16162859 0.23679374 0.16091691 0.66399379 0.23459796 0.91111600 0.91248801 0.23705254 0.90969500 0.66328272 0.23561633 0.66133378 0.91237983 0.23704309 0.16136304 0.16181387 0.23718021 0.91122158 0.41208087 0.23678846 0.91176516 0.16181024 0.23717855 0.66395616 0.41191955 0.23539921 0.41137729 0.91309739 0.23682472 0.41202438 0.66574060 0.23428934 0.16146665 0.91303617 0.23678990 0.66169539 0.66263489 0.23674206 0.53956180 0.40405904 0.31962712 0.45145738 0.55975217 0.30282281 0.25148159 0.50189943 0.32657735 0.10433441 0.63452917 0.32518756 0.44543664 0.48063959 0.31774058 0.15201459 0.53258881 0.32192647 0.59836228 0.38595227 0.38139657 0.32969311 0.51905172 0.39839627 0.47380663 0.40562456 0.40753115 position of ions in cartesian coordinates (Angst): 11.00386550 6.36705182 0.01813916 9.61994147 8.76678439 0.01325458 8.23410857 6.36726623 0.01542915 6.84581985 8.76801944 0.02003600 12.38947818 3.96482881 0.01972397 11.00598739 1.56283211 0.02807276 9.61994399 3.96452665 0.01914728 2.69190490 1.56662174 0.02334361 15.16080476 8.76683614 0.02404436 13.77290361 6.36759681 0.01437600 12.38898473 8.76539399 0.01984948 5.45942341 6.36713939 0.01125461 8.23230526 1.56154003 0.02423116 6.84794446 3.96328594 0.01579928 5.46118736 1.56378910 0.02782030 4.07466567 3.96361403 0.01903049 12.39022839 7.16241210 2.31736881 11.00821942 4.75977929 2.31321402 9.62181631 7.16581248 2.31102028 13.77732233 4.76192264 2.30989885 11.00656657 9.56194303 2.32180047 4.08483173 2.36635945 2.32965188 8.23835549 9.56968907 2.31126635 12.39962512 2.36191826 2.32287337 8.23578202 4.76067079 2.30452009 6.84638389 7.16418416 2.30347478 5.46246825 4.76033416 2.30501427 15.16106269 7.16133807 2.30998136 9.62157852 2.35798384 2.31687957 13.77501507 9.56258268 2.32358777 6.84803963 2.36181360 2.32167496 16.54977385 9.56181677 2.32610167 5.46881970 3.16147834 4.58591098 4.07274448 5.55782050 4.55291993 2.69504062 3.15845462 4.58450978 12.38879607 5.55430692 4.56997282 6.84674544 0.75876805 4.58650481 11.00545249 7.96140434 4.57977598 4.07779049 0.76364390 4.58443860 13.77788668 7.96601932 4.57347248 9.62878935 5.55832420 4.55673277 8.24317830 3.15408995 4.56168795 6.85402297 5.56345180 4.54228616 11.01585402 3.14662284 4.56995568 8.23343478 7.98196814 4.55180955 1.30748072 0.76268528 4.58530146 5.46265658 7.96622258 4.56977439 9.62258958 0.75799378 4.58556525 6.84781663 3.95477514 6.83364929 5.45711947 1.54713408 6.89045925 4.05470592 3.96295690 6.86599072 8.23601516 1.55188281 6.87942921 5.46488548 6.37536061 6.81563650 15.15978227 8.76128693 6.88694797 13.76257089 6.36853325 6.84522261 12.38987229 8.76024824 6.88667343 2.68602274 1.55366178 6.89065709 12.38697121 3.95660951 6.87927581 11.00563527 1.55362693 6.89060887 9.64467016 3.95506059 6.83891475 9.62260764 8.76713792 6.88032925 8.25857204 6.39213267 6.80667035 6.85153421 8.76655011 6.87931765 11.00943301 6.36231308 6.87792778 8.22194809 3.87958762 9.28593866 8.10822024 5.37448089 8.79773293 5.57040509 4.81900570 9.48785960 4.67422538 6.09245499 9.44748285 7.60291233 4.61487857 9.23113012 4.63774951 5.11367090 9.35274032 8.77348912 3.70573481 11.08049015 6.53261118 4.98369403 11.57437243 7.50160553 3.89461902 11.83976273 -------------------------------------------------------------------------------------------------------- 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 4622 (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) : 0.4221227E+04 (-0.2538161E+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] -14401.526025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005134 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741525 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -403229.44386343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35494306 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00068882 eigenvalues EBANDS = 2470.27683085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.22667123 eV energy without entropy = 4221.22598241 energy(sigma->0) = 4221.22644162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4324828E+04 (-0.3923527E+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] -14401.526025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005134 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741525 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -403229.44386343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35494306 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00466187 eigenvalues EBANDS = -1854.54571534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.60122564 eV energy without entropy = -103.59656377 energy(sigma->0) = -103.59967169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3235485E+03 (-0.3019865E+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] -14401.526025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005134 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741525 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -403229.44386343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35494306 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00978828 eigenvalues EBANDS = -2178.10862792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.14968808 eV energy without entropy = -427.15947635 energy(sigma->0) = -427.15295084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10768 total energy-change (2. order) :-0.8496106E+01 (-0.8392572E+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] -14401.526025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005134 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741525 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -403229.44386343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35494306 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01101476 eigenvalues EBANDS = -2186.60596066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.64579433 eV energy without entropy = -435.65680909 energy(sigma->0) = -435.64946592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.2945096E+00 (-0.2937164E+00) number of electron 674.0000010 magnetization 69.8706653 augmentation part 188.3091098 magnetization 53.6354748 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14401.526025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98328E+01 rms(broyden)= 0.98324E+01 rms(prec ) = 0.99106E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741525 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -403229.44386343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35494306 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01108712 eigenvalues EBANDS = -2186.90054265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.94030397 eV energy without entropy = -435.95139108 energy(sigma->0) = -435.94399967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9702 total energy-change (2. order) : 0.4606710E+02 (-0.1114146E+02) number of electron 674.0000010 magnetization 67.3056586 augmentation part 199.4065965 magnetization 50.6948346 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.872322 electrons x Angstroem Tr[quadrupol] -14388.326118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022261 eV added-field ion interaction 9.933958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73425E+01 rms(broyden)= 0.73418E+01 rms(prec ) = 0.79240E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8727 0.8727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.56397841 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402386.14580515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76509653 PAW double counting = 51972.44107745 -50264.38908293 entropy T*S EENTRO = 0.00598774 eigenvalues EBANDS = -2908.64319377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.87320874 eV energy without entropy = -389.87919648 energy(sigma->0) = -389.87520465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11330 total energy-change (2. order) :-0.4194022E+03 (-0.4402872E+02) number of electron 674.0000009 magnetization 65.8551685 augmentation part 181.6669953 magnetization 45.2724857 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.581573 electrons x Angstroem Tr[quadrupol] -14408.570467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.267236 eV added-field ion interaction -74.950576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15033E+02 rms(broyden)= 0.15033E+02 rms(prec ) = 0.20334E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5823 1.0253 0.1392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1277.43446979 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -403177.63101666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.54114759 PAW double counting = 55570.14029449 -53892.67907905 entropy T*S EENTRO = 0.00401841 eigenvalues EBANDS = -2412.61393795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -809.27537041 eV energy without entropy = -809.27938881 energy(sigma->0) = -809.27670988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9957 total energy-change (2. order) : 0.3172968E+03 (-0.1075429E+02) number of electron 674.0000010 magnetization 62.9270935 augmentation part 195.6051304 magnetization 50.9928618 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.624713 electrons x Angstroem Tr[quadrupol] -14404.707322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.077224 eV added-field ion interaction 37.892201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90253E+01 rms(broyden)= 0.90249E+01 rms(prec ) = 0.10110E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6117 1.3593 0.3181 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.46725861 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402985.55891348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.13222345 PAW double counting = 57432.94814204 -55779.40512135 entropy T*S EENTRO = -0.00678567 eigenvalues EBANDS = -2377.08408159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -491.97854501 eV energy without entropy = -491.97175934 energy(sigma->0) = -491.97628312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) : 0.6551491E+02 (-0.6528793E+01) number of electron 674.0000010 magnetization 60.0011313 augmentation part 199.5397449 magnetization 50.0777855 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.917966 electrons x Angstroem Tr[quadrupol] -14385.565504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024652 eV added-field ion interaction -26.886857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61008E+01 rms(broyden)= 0.61005E+01 rms(prec ) = 0.83794E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7132 1.6904 0.6874 0.3562 0.1189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.74077280 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402375.30551453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.70838931 PAW double counting = 60238.34706766 -58615.85024412 entropy T*S EENTRO = -0.00654233 eigenvalues EBANDS = -2830.62629809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.46363632 eV energy without entropy = -426.45709399 energy(sigma->0) = -426.46145554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10319 total energy-change (2. order) : 0.5283255E+02 (-0.3732010E+01) number of electron 674.0000010 magnetization 57.7657310 augmentation part 200.0549962 magnetization 41.6929096 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.880569 electrons x Angstroem Tr[quadrupol] -14409.857645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.103461 eV added-field ion interaction -83.135559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28956E+01 rms(broyden)= 0.28954E+01 rms(prec ) = 0.39217E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7210 1.8534 0.6448 0.6448 0.3409 0.1210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1270.41326155 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402998.51973980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.25339021 PAW double counting = 60837.84663713 -59210.01599752 entropy T*S EENTRO = 0.01423794 eigenvalues EBANDS = -2108.15161003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.63108754 eV energy without entropy = -373.64532548 energy(sigma->0) = -373.63583352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10419 total energy-change (2. order) :-0.1266950E+02 (-0.1789747E+01) number of electron 674.0000010 magnetization 56.4418798 augmentation part 200.6721583 magnetization 40.5551705 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.068831 electrons x Angstroem Tr[quadrupol] -14415.482453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000139 eV added-field ion interaction 2.632140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41778E+01 rms(broyden)= 0.41772E+01 rms(prec ) = 0.55660E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7032 2.1375 0.7005 0.4825 0.4825 0.1213 0.2948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.28428259 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -403032.97365478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.78543233 PAW double counting = 61493.63787639 -59870.72605477 entropy T*S EENTRO = -0.01862473 eigenvalues EBANDS = -2164.81857299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.30058298 eV energy without entropy = -386.28195825 energy(sigma->0) = -386.29437474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9942 total energy-change (2. order) : 0.1253419E+02 (-0.4798615E+00) number of electron 674.0000010 magnetization 55.2853466 augmentation part 200.8406313 magnetization 39.8794569 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.127016 electrons x Angstroem Tr[quadrupol] -14410.333823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000472 eV added-field ion interaction 4.478172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24514E+01 rms(broyden)= 0.24513E+01 rms(prec ) = 0.30588E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6690 2.0391 0.5465 0.5465 0.5749 0.5749 0.1213 0.2796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.12998135 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402932.69216829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.03701478 PAW double counting = 62003.88419839 -60387.27992685 entropy T*S EENTRO = -0.01037306 eigenvalues EBANDS = -2247.36385064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.76639135 eV energy without entropy = -373.75601829 energy(sigma->0) = -373.76293366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10192 total energy-change (2. order) : 0.1955558E+01 (-0.2074815E+00) number of electron 674.0000010 magnetization 54.1647394 augmentation part 201.1317284 magnetization 38.1267956 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.348661 electrons x Angstroem Tr[quadrupol] -14404.952686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003556 eV added-field ion interaction 14.373237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15496E+01 rms(broyden)= 0.15495E+01 rms(prec ) = 0.18729E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6499 2.0777 0.6720 0.6720 0.5588 0.1213 0.4094 0.4094 0.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.02196229 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402799.98252884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.60273480 PAW double counting = 61794.26357731 -60175.62999228 entropy T*S EENTRO = -0.00480917 eigenvalues EBANDS = -2389.61051021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.81083312 eV energy without entropy = -371.80602395 energy(sigma->0) = -371.80923006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10215 total energy-change (2. order) :-0.3156516E+01 (-0.1326916E+00) number of electron 674.0000010 magnetization 51.9458302 augmentation part 201.0350315 magnetization 36.1150502 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.390875 electrons x Angstroem Tr[quadrupol] -14401.706436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004470 eV added-field ion interaction 12.614794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12576E+01 rms(broyden)= 0.12576E+01 rms(prec ) = 0.13351E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6665 2.1250 0.8689 0.8689 0.5765 0.4542 0.4542 0.1213 0.2990 0.2306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.26260540 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402747.30293580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.34576603 PAW double counting = 61885.12514545 -60267.13965091 entropy T*S EENTRO = -0.00895570 eigenvalues EBANDS = -2439.77805697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.96734953 eV energy without entropy = -374.95839383 energy(sigma->0) = -374.96436429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10611 total energy-change (2. order) :-0.6797669E+01 (-0.1530472E+00) number of electron 674.0000010 magnetization 49.6673643 augmentation part 201.0020212 magnetization 34.4466684 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.362094 electrons x Angstroem Tr[quadrupol] -14398.945554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003836 eV added-field ion interaction 21.409069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15455E+01 rms(broyden)= 0.15454E+01 rms(prec ) = 0.18765E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6790 2.0083 0.8800 0.8800 0.6804 0.6804 0.5293 0.5293 0.1213 0.2652 0.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.05751515 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402699.47265904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.04925768 PAW double counting = 62035.22009492 -60417.90977745 entropy T*S EENTRO = -0.01569639 eigenvalues EBANDS = -2498.22248598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.76501813 eV energy without entropy = -381.74932174 energy(sigma->0) = -381.75978600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10998 total energy-change (2. order) :-0.4133180E+01 (-0.2087210E+00) number of electron 674.0000010 magnetization 47.6908524 augmentation part 200.5030428 magnetization 32.0779968 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.185804 electrons x Angstroem Tr[quadrupol] -14400.818318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001010 eV added-field ion interaction 12.648893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12442E+01 rms(broyden)= 0.12442E+01 rms(prec ) = 0.15310E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6886 1.9628 1.1541 0.8472 0.8472 0.7021 0.7021 0.1213 0.3738 0.3738 0.2889 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.30016459 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402773.13002704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.52550562 PAW double counting = 61955.18512776 -60334.87522749 entropy T*S EENTRO = -0.00476900 eigenvalues EBANDS = -2420.42770519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.89819778 eV energy without entropy = -385.89342878 energy(sigma->0) = -385.89660811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10714 total energy-change (2. order) :-0.2918028E+01 (-0.1303999E+00) number of electron 674.0000010 magnetization 45.2082568 augmentation part 200.1540251 magnetization 30.1393717 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.122903 electrons x Angstroem Tr[quadrupol] -14402.726430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000442 eV added-field ion interaction 4.333163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86541E+00 rms(broyden)= 0.86539E+00 rms(prec ) = 0.10187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7218 2.1005 1.6632 1.0209 0.6792 0.6792 0.8121 0.4182 0.4182 0.1213 0.2901 0.2590 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.98500243 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402839.47039383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.26116632 PAW double counting = 61911.38030496 -60289.65201916 entropy T*S EENTRO = -0.00527458 eigenvalues EBANDS = -2347.84374531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.81622620 eV energy without entropy = -388.81095162 energy(sigma->0) = -388.81446801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10754 total energy-change (2. order) :-0.3893691E+01 (-0.9405778E-01) number of electron 674.0000010 magnetization 42.9794772 augmentation part 200.1580433 magnetization 28.6429068 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.077365 electrons x Angstroem Tr[quadrupol] -14403.034308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000175 eV added-field ion interaction 4.112593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82521E+00 rms(broyden)= 0.82519E+00 rms(prec ) = 0.10044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7285 2.0991 2.0991 1.0052 0.7093 0.7093 0.7213 0.4656 0.4656 0.1213 0.3238 0.2764 0.2764 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.76469961 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402845.23226168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.40694270 PAW double counting = 61904.96814845 -60283.65677361 entropy T*S EENTRO = -0.00705158 eigenvalues EBANDS = -2342.48235454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.70991768 eV energy without entropy = -392.70286610 energy(sigma->0) = -392.70756715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10917 total energy-change (2. order) :-0.2631448E+01 (-0.7709659E-01) number of electron 674.0000010 magnetization 40.8781620 augmentation part 200.2843135 magnetization 27.4441347 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.124719 electrons x Angstroem Tr[quadrupol] -14402.585564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000455 eV added-field ion interaction 7.002016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72245E+00 rms(broyden)= 0.72244E+00 rms(prec ) = 0.85542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7345 2.2156 2.2156 0.7871 0.7871 0.8018 0.8018 0.5411 0.5411 0.1213 0.3780 0.3780 0.2815 0.2347 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.65384208 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402824.28750318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.44111499 PAW double counting = 61843.69896739 -60222.55792425 entropy T*S EENTRO = -0.01011679 eigenvalues EBANDS = -2366.80847901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.34136579 eV energy without entropy = -395.33124900 energy(sigma->0) = -395.33799352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11095 total energy-change (2. order) :-0.2530234E+01 (-0.6172135E-01) number of electron 674.0000010 magnetization 39.0104274 augmentation part 200.3858864 magnetization 26.4771689 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.201421 electrons x Angstroem Tr[quadrupol] -14402.218587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001187 eV added-field ion interaction 11.308201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63429E+00 rms(broyden)= 0.63428E+00 rms(prec ) = 0.69955E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7310 2.3468 2.1322 0.8554 0.8554 0.8485 0.8485 0.5961 0.5961 0.3930 0.3930 0.1213 0.2824 0.2496 0.2496 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.95929512 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402804.23507284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.51253260 PAW double counting = 61746.81104669 -60125.23067754 entropy T*S EENTRO = -0.01782498 eigenvalues EBANDS = -2392.19963167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.87159965 eV energy without entropy = -397.85377466 energy(sigma->0) = -397.86565799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10967 total energy-change (2. order) :-0.1832812E+01 (-0.4021752E-01) number of electron 674.0000010 magnetization 36.1023452 augmentation part 200.4317275 magnetization 24.3608122 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.252827 electrons x Angstroem Tr[quadrupol] -14401.853384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001870 eV added-field ion interaction 14.194257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61360E+00 rms(broyden)= 0.61360E+00 rms(prec ) = 0.67381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7751 2.7929 1.9108 1.2914 1.2914 0.7011 0.7011 0.6990 0.6990 0.4536 0.4536 0.1213 0.3430 0.2825 0.2544 0.1973 0.2100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.84466829 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402790.50772617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.19745871 PAW double counting = 61699.93410782 -60078.21745036 entropy T*S EENTRO = -0.01938931 eigenvalues EBANDS = -2409.46481385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.70441190 eV energy without entropy = -399.68502260 energy(sigma->0) = -399.69794880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11750 total energy-change (2. order) :-0.2444158E+01 (-0.7022744E-01) number of electron 674.0000010 magnetization 30.0155419 augmentation part 200.4277216 magnetization 19.2155600 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.287922 electrons x Angstroem Tr[quadrupol] -14401.491949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002425 eV added-field ion interaction 14.446440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70546E+00 rms(broyden)= 0.70546E+00 rms(prec ) = 0.80098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8890 4.2351 2.2970 1.4687 1.4687 0.7364 0.7364 0.7993 0.5781 0.5781 0.4209 0.4209 0.1213 0.3270 0.2783 0.2492 0.1987 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.09629656 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402782.51368466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.49289995 PAW double counting = 61661.33338826 -60039.58549576 entropy T*S EENTRO = -0.01362840 eigenvalues EBANDS = -2418.48707842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.14856949 eV energy without entropy = -402.13494109 energy(sigma->0) = -402.14402669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13166 total energy-change (2. order) :-0.4059073E+01 (-0.2278285E+00) number of electron 674.0000010 magnetization 25.4974152 augmentation part 200.2485913 magnetization 16.8993429 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.192463 electrons x Angstroem Tr[quadrupol] -14402.715838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001084 eV added-field ion interaction 9.082598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56070E+00 rms(broyden)= 0.56069E+00 rms(prec ) = 0.60193E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9782 5.9547 2.3233 1.5556 1.5556 0.7613 0.7613 0.7946 0.6181 0.6181 0.4702 0.4197 0.4197 0.1213 0.3099 0.2792 0.2486 0.1997 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.73379567 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402807.70659688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.66374657 PAW double counting = 61490.83241221 -59867.63856762 entropy T*S EENTRO = -0.01785826 eigenvalues EBANDS = -2390.60330732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.20764266 eV energy without entropy = -406.18978439 energy(sigma->0) = -406.20168990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12448 total energy-change (2. order) :-0.3282568E+01 (-0.1097725E+00) number of electron 674.0000010 magnetization 23.5622864 augmentation part 200.1150501 magnetization 16.8360584 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.042851 electrons x Angstroem Tr[quadrupol] -14404.563699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 2.022175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49971E+00 rms(broyden)= 0.49969E+00 rms(prec ) = 0.50811E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9643 6.3776 2.3409 1.5851 1.5851 0.7667 0.7667 0.7555 0.6328 0.6328 0.4764 0.4164 0.4164 0.1213 0.2864 0.2864 0.2535 0.2244 0.1977 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.67440302 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402840.54600899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.02737977 PAW double counting = 61384.14774239 -59760.21982223 entropy T*S EENTRO = -0.02717281 eigenvalues EBANDS = -2352.07546477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.49021065 eV energy without entropy = -409.46303785 energy(sigma->0) = -409.48115305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10998 total energy-change (2. order) :-0.1519153E+01 (-0.1734894E-01) number of electron 674.0000010 magnetization 23.1155702 augmentation part 200.0686690 magnetization 17.3308463 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.043145 electrons x Angstroem Tr[quadrupol] -14405.470225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction -2.036051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48887E+00 rms(broyden)= 0.48887E+00 rms(prec ) = 0.49229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9175 6.3902 2.3430 1.5863 1.5863 0.7670 0.7670 0.7541 0.6333 0.6333 0.4730 0.4161 0.4161 0.1213 0.2855 0.2855 0.2535 0.2216 0.1980 0.1998 0.0201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.61617605 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402856.19502497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.66328163 PAW double counting = 61352.29167634 -59728.22820785 entropy T*S EENTRO = -0.02931626 eigenvalues EBANDS = -2332.65668124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.00936332 eV energy without entropy = -410.98004706 energy(sigma->0) = -410.99959123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10610 total energy-change (2. order) :-0.4444915E+00 (-0.2281752E-02) number of electron 674.0000010 magnetization 23.0278109 augmentation part 200.0640182 magnetization 17.4748743 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.063459 electrons x Angstroem Tr[quadrupol] -14405.664371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction -2.994726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49020E+00 rms(broyden)= 0.49020E+00 rms(prec ) = 0.49315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8984 6.2515 2.3163 1.5721 1.5721 0.7656 0.7656 0.4356 0.7529 0.6317 0.6317 0.4976 0.4186 0.4186 0.1213 0.3135 0.3135 0.2753 0.2469 0.2000 0.1972 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.65743753 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402859.21954846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.24395925 PAW double counting = 61345.11502966 -59721.02638642 entropy T*S EENTRO = -0.02938740 eigenvalues EBANDS = -2328.72369196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.45385482 eV energy without entropy = -411.42446743 energy(sigma->0) = -411.44405903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11168 total energy-change (2. order) :-0.5981055E-01 (-0.5391387E-03) number of electron 674.0000010 magnetization 24.4935925 augmentation part 200.0615408 magnetization 18.9887231 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.066932 electrons x Angstroem Tr[quadrupol] -14405.701115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction -3.158599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49121E+00 rms(broyden)= 0.49121E+00 rms(prec ) = 0.49426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8959 6.0963 2.2749 1.5536 1.5536 1.1238 0.7666 0.7666 0.7647 0.6376 0.6376 0.4543 0.4543 0.4168 0.4168 0.1213 0.3489 0.2740 0.2498 0.2498 0.1995 0.1964 0.1523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.49355147 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402859.76557237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.18864425 PAW double counting = 61343.48002483 -59719.38211025 entropy T*S EENTRO = -0.02932911 eigenvalues EBANDS = -2328.02760716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.51366537 eV energy without entropy = -411.48433626 energy(sigma->0) = -411.50388900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12086 total energy-change (2. order) : 0.3202023E+00 (-0.3486882E-02) number of electron 674.0000010 magnetization 29.5455586 augmentation part 200.0693744 magnetization 23.1972568 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.035044 electrons x Angstroem Tr[quadrupol] -14405.188440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction -1.653754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47710E+00 rms(broyden)= 0.47710E+00 rms(prec ) = 0.48060E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9899 5.8879 3.4548 2.2816 1.4877 1.4877 0.8634 0.8634 0.7585 0.7585 0.7692 0.5584 0.5584 0.4152 0.4152 0.4303 0.1213 0.3129 0.2805 0.2620 0.2477 0.1996 0.1966 0.1579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.99849196 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402854.22113965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.51910229 PAW double counting = 61373.65384352 -59749.73840657 entropy T*S EENTRO = -0.02885503 eigenvalues EBANDS = -2334.90523254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.19346304 eV energy without entropy = -411.16460802 energy(sigma->0) = -411.18384470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16308 total energy-change (2. order) : 0.6696690E+00 (-0.3416422E-01) number of electron 674.0000010 magnetization 31.9545458 augmentation part 200.0803007 magnetization 22.9032302 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.001409 electrons x Angstroem Tr[quadrupol] -14404.458508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.062308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49830E+00 rms(broyden)= 0.49828E+00 rms(prec ) = 0.52499E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0138 5.7357 4.8589 2.2762 1.4557 1.4557 0.9173 0.9173 0.7534 0.7534 0.6831 0.5680 0.5680 0.4704 0.4148 0.4148 0.1213 0.3041 0.3041 0.2791 0.2791 0.2477 0.1996 0.1966 0.1571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71458972 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402854.77309713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.63299775 PAW double counting = 61417.32435040 -59793.49847673 entropy T*S EENTRO = -0.00968187 eigenvalues EBANDS = -2336.44320919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52379407 eV energy without entropy = -410.51411220 energy(sigma->0) = -410.52056678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13781 total energy-change (2. order) : 0.1043084E+00 (-0.6350299E-02) number of electron 674.0000010 magnetization 26.7929872 augmentation part 200.0880673 magnetization 17.0210663 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.055834 electrons x Angstroem Tr[quadrupol] -14403.862415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction 2.468293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55583E+00 rms(broyden)= 0.55583E+00 rms(prec ) = 0.58538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9398 6.0987 3.0442 2.2200 1.4707 1.4707 0.9173 0.9173 0.7558 0.7558 0.5594 0.7393 0.5644 0.5644 0.4791 0.4161 0.4161 0.1213 0.3220 0.3220 0.2757 0.2640 0.2477 0.1996 0.1966 0.1571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.12048371 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402847.83290663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.86279477 PAW double counting = 61447.90439798 -59824.28818550 entropy T*S EENTRO = -0.01247435 eigenvalues EBANDS = -2345.70232865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.41948571 eV energy without entropy = -410.40701135 energy(sigma->0) = -410.41532759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15240 total energy-change (2. order) :-0.9954138E+00 (-0.2264298E-01) number of electron 674.0000010 magnetization 20.5580929 augmentation part 200.0449798 magnetization 12.4988662 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.081848 electrons x Angstroem Tr[quadrupol] -14405.763249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction -3.129902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50161E+00 rms(broyden)= 0.50160E+00 rms(prec ) = 0.54473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9817 7.1544 2.0261 2.0261 2.1707 1.5218 1.5218 0.9752 0.9752 0.7547 0.7547 0.6452 0.5833 0.5833 0.5074 0.4217 0.4217 0.4270 0.1213 0.3213 0.2854 0.2854 0.2481 0.2399 0.1996 0.1966 0.1572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.52218390 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402874.10842971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.67600616 PAW double counting = 61401.45886931 -59777.59236263 entropy T*S EENTRO = -0.01374339 eigenvalues EBANDS = -2313.88615610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.41489948 eV energy without entropy = -411.40115610 energy(sigma->0) = -411.41031835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16166 total energy-change (2. order) :-0.8762699E+00 (-0.3903591E-01) number of electron 674.0000010 magnetization 20.3154698 augmentation part 199.5328712 magnetization 14.6921749 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.275289 electrons x Angstroem Tr[quadrupol] -14408.297229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002217 eV added-field ion interaction -9.705830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80144E+00 rms(broyden)= 0.80053E+00 rms(prec ) = 0.86409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 7.1586 2.0287 2.0287 2.1717 1.5229 1.5229 0.9743 0.9743 0.7547 0.7547 0.6484 0.5833 0.5833 0.5039 0.4217 0.4217 0.4282 0.1213 0.3213 0.2854 0.2854 0.2481 0.2400 0.1996 0.1966 0.1572 0.0016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.94423410 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402906.45833328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74300155 PAW double counting = 61355.61337451 -59731.67051563 entropy T*S EENTRO = -0.02469204 eigenvalues EBANDS = -2274.96697155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.29116937 eV energy without entropy = -412.26647733 energy(sigma->0) = -412.28293869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11314 total energy-change (2. order) : 0.2506156E+00 (-0.1897900E-02) number of electron 674.0000010 magnetization 19.7510625 augmentation part 199.5933446 magnetization 14.1887509 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.278253 electrons x Angstroem Tr[quadrupol] -14408.299777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002265 eV added-field ion interaction -9.810315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76606E+00 rms(broyden)= 0.76603E+00 rms(prec ) = 0.81882E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9328 7.4319 2.1251 2.1251 2.1316 1.4700 1.4700 1.0024 1.0024 0.7536 0.7536 0.5781 0.5781 0.6376 0.4241 0.4241 0.4515 0.4515 0.1213 0.3215 0.2810 0.2810 0.2477 0.2367 0.1996 0.1966 0.1572 0.1326 0.1326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.83970140 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402905.36130575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96594114 PAW double counting = 61351.70420062 -59727.76624904 entropy T*S EENTRO = -0.02464540 eigenvalues EBANDS = -2275.92692974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.04055380 eV energy without entropy = -412.01590840 energy(sigma->0) = -412.03233867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12326 total energy-change (2. order) :-0.4921590E+00 (-0.5092705E-02) number of electron 674.0000010 magnetization 11.8876463 augmentation part 199.3263545 magnetization 7.0722684 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.305254 electrons x Angstroem Tr[quadrupol] -14408.755810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002726 eV added-field ion interaction -10.762296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90472E+00 rms(broyden)= 0.90445E+00 rms(prec ) = 0.10075E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0177 8.8498 2.8450 2.8450 2.1438 1.4368 1.4368 1.0216 1.0216 0.7523 0.7523 0.5815 0.5815 0.5870 0.5870 0.4213 0.4213 0.3835 0.3835 0.1213 0.3416 0.3253 0.2738 0.2696 0.2477 0.1996 0.1966 0.2249 0.1572 0.1038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.88725953 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402916.89310542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.79806447 PAW double counting = 61351.61057474 -59727.67833045 entropy T*S EENTRO = -0.02707031 eigenvalues EBANDS = -2263.75883830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.53271277 eV energy without entropy = -412.50564246 energy(sigma->0) = -412.52368934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16720 total energy-change (2. order) :-0.1364328E+01 (-0.4997390E-01) number of electron 674.0000010 magnetization 6.7710248 augmentation part 199.5680282 magnetization 4.3356539 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.478877 electrons x Angstroem Tr[quadrupol] -14410.084497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006709 eV added-field ion interaction -32.600277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71291E+00 rms(broyden)= 0.71263E+00 rms(prec ) = 0.78820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0879 10.5350 3.3302 3.3302 2.0792 1.3627 1.3627 1.0316 1.0316 0.7425 0.7425 0.6293 0.6293 0.5505 0.5505 0.5679 0.5679 0.4251 0.4251 0.1213 0.3652 0.3336 0.2959 0.2829 0.2497 0.2465 0.1996 0.1966 0.1572 0.1626 0.1319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.04529551 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402928.39515281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63004451 PAW double counting = 61257.12412055 -59633.05316230 entropy T*S EENTRO = 0.00534688 eigenvalues EBANDS = -2230.78226652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.89704120 eV energy without entropy = -413.90238808 energy(sigma->0) = -413.89882349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15907 total energy-change (2. order) :-0.9430752E+00 (-0.1829896E-01) number of electron 674.0000010 magnetization 4.3431618 augmentation part 199.5905672 magnetization 2.6908428 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.568068 electrons x Angstroem Tr[quadrupol] -14410.900953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009441 eV added-field ion interaction -47.146563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58188E+00 rms(broyden)= 0.58186E+00 rms(prec ) = 0.66554E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1059 11.5850 3.4079 3.4079 2.0540 1.3794 1.3794 0.9855 0.9855 0.7631 0.7631 0.7549 0.7549 0.6018 0.5178 0.5178 0.4739 0.4487 0.4487 0.3252 0.3252 0.1213 0.3261 0.3121 0.2726 0.2647 0.2468 0.1996 0.1966 0.1849 0.1572 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.49627781 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402939.01336446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.74761535 PAW double counting = 61248.88741068 -59625.19898757 entropy T*S EENTRO = 0.01874708 eigenvalues EBANDS = -2205.30654831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.84011644 eV energy without entropy = -414.85886352 energy(sigma->0) = -414.84636547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14596 total energy-change (2. order) :-0.4147533E+00 (-0.6844485E-02) number of electron 674.0000010 magnetization 3.3660939 augmentation part 199.6273129 magnetization 2.1137617 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.606421 electrons x Angstroem Tr[quadrupol] -14411.133749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010758 eV added-field ion interaction -53.948363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55516E+00 rms(broyden)= 0.55515E+00 rms(prec ) = 0.64035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1314 12.7159 3.3671 3.3671 1.9937 1.5069 1.5069 0.8996 0.8996 0.9501 0.9501 0.7607 0.7607 0.6251 0.5131 0.5131 0.4965 0.4357 0.4357 0.4327 0.4327 0.1213 0.3370 0.3140 0.2780 0.2640 0.2469 0.2346 0.1996 0.1966 0.1572 0.1668 0.1255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.69315977 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402939.03083397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30030499 PAW double counting = 61253.18458150 -59629.78214995 entropy T*S EENTRO = 0.01506798 eigenvalues EBANDS = -2198.16373299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.25486971 eV energy without entropy = -415.26993769 energy(sigma->0) = -415.25989237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13890 total energy-change (2. order) :-0.1041542E+00 (-0.4273128E-02) number of electron 674.0000010 magnetization 3.8002936 augmentation part 199.6524504 magnetization 2.7555273 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.643949 electrons x Angstroem Tr[quadrupol] -14411.222035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012131 eV added-field ion interaction -57.286907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52603E+00 rms(broyden)= 0.52602E+00 rms(prec ) = 0.60408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1871 14.4086 3.4582 3.4582 1.7879 1.7574 1.7574 0.9932 0.9932 1.0151 1.0151 0.7574 0.7574 0.5734 0.5734 0.5517 0.5517 0.4943 0.4943 0.4207 0.4207 0.3482 0.3482 0.1213 0.3046 0.2802 0.2521 0.2466 0.1996 0.1966 0.1879 0.1572 0.1696 0.1247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.35324329 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402934.80031512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.10888027 PAW double counting = 61266.97781684 -59643.86671882 entropy T*S EENTRO = 0.01584289 eigenvalues EBANDS = -2198.67650621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.35902388 eV energy without entropy = -415.37486677 energy(sigma->0) = -415.36430484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14581 total energy-change (2. order) :-0.2088575E+00 (-0.6230417E-02) number of electron 674.0000010 magnetization 4.1597176 augmentation part 199.6911739 magnetization 3.1137417 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.640808 electrons x Angstroem Tr[quadrupol] -14410.881005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012013 eV added-field ion interaction -57.007484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45913E+00 rms(broyden)= 0.45913E+00 rms(prec ) = 0.53006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2629 16.9474 3.5151 3.5151 2.1602 2.1602 1.4001 1.1234 1.1234 0.9667 0.9667 0.7527 0.7527 0.6272 0.5883 0.5883 0.5740 0.5740 0.4525 0.4525 0.4028 0.4028 0.3729 0.1213 0.3124 0.2832 0.2761 0.2466 0.2524 0.1996 0.1966 0.1826 0.1572 0.1658 0.1248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.63278415 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402920.12936799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66550264 PAW double counting = 61312.84639972 -59690.35900864 entropy T*S EENTRO = 0.01578623 eigenvalues EBANDS = -2212.76871047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56788139 eV energy without entropy = -415.58366762 energy(sigma->0) = -415.57314347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14287 total energy-change (2. order) : 0.4856721E-01 (-0.8817696E-02) number of electron 674.0000010 magnetization 3.0714959 augmentation part 199.7275736 magnetization 1.9789723 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.599528 electrons x Angstroem Tr[quadrupol] -14410.347675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010515 eV added-field ion interaction -51.546405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43649E+00 rms(broyden)= 0.43649E+00 rms(prec ) = 0.50285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3143 19.6461 3.2311 3.2311 2.3362 2.3362 1.3360 1.2205 1.2205 0.9300 0.9300 0.7565 0.7565 0.6830 0.6830 0.6502 0.5455 0.5455 0.4670 0.4670 0.4112 0.4112 0.3718 0.1213 0.3256 0.3118 0.2789 0.2748 0.2505 0.2465 0.1996 0.1966 0.1803 0.1572 0.1673 0.1247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.09536121 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402895.43362278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.38823896 PAW double counting = 61342.85250327 -59720.87604205 entropy T*S EENTRO = 0.01565716 eigenvalues EBANDS = -2242.09014292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51931418 eV energy without entropy = -415.53497134 energy(sigma->0) = -415.52453323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12852 total energy-change (2. order) : 0.2319229E+00 (-0.3518923E-02) number of electron 674.0000010 magnetization 2.2235353 augmentation part 199.7523853 magnetization 1.2641171 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.580965 electrons x Angstroem Tr[quadrupol] -14410.240181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009874 eV added-field ion interaction -48.216951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42668E+00 rms(broyden)= 0.42668E+00 rms(prec ) = 0.49105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3329 21.2265 2.9924 2.9924 2.4297 2.4297 1.3836 1.2692 1.2692 0.9621 0.9621 0.7613 0.7613 0.7525 0.7525 0.5908 0.5332 0.5332 0.5092 0.5092 0.4151 0.4151 0.3646 0.3646 0.3330 0.1213 0.2991 0.2803 0.2515 0.2463 0.2463 0.1996 0.1966 0.1804 0.1572 0.1668 0.1248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.42545688 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402881.01545817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39196453 PAW double counting = 61338.84109486 -59717.00871258 entropy T*S EENTRO = 0.01444926 eigenvalues EBANDS = -2259.46491900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.28739125 eV energy without entropy = -415.30184050 energy(sigma->0) = -415.29220766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11329 total energy-change (2. order) : 0.1213658E+00 (-0.1075628E-02) number of electron 674.0000010 magnetization 2.1647206 augmentation part 199.7658719 magnetization 1.2930388 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.551966 electrons x Angstroem Tr[quadrupol] -14410.162528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008913 eV added-field ion interaction -42.516502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41689E+00 rms(broyden)= 0.41689E+00 rms(prec ) = 0.47996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3184 21.4262 2.9822 2.9822 2.4823 2.4823 1.4401 1.2680 1.2680 0.9907 0.9907 0.7622 0.7622 0.7894 0.7894 0.5401 0.5401 0.5243 0.5243 0.5055 0.4244 0.4244 0.3903 0.3903 0.3636 0.3090 0.1213 0.2839 0.2744 0.2524 0.2467 0.2237 0.1996 0.1966 0.1803 0.1572 0.1670 0.1248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.12686648 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402867.78994418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33860291 PAW double counting = 61334.37422890 -59712.57935856 entropy T*S EENTRO = 0.01368541 eigenvalues EBANDS = -2278.17883941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16602548 eV energy without entropy = -415.17971089 energy(sigma->0) = -415.17058728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10862 total energy-change (2. order) : 0.4059171E-01 (-0.7650204E-03) number of electron 674.0000010 magnetization 2.5315566 augmentation part 199.7760230 magnetization 1.6518952 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.511850 electrons x Angstroem Tr[quadrupol] -14409.923212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007664 eV added-field ion interaction -36.372146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40100E+00 rms(broyden)= 0.40100E+00 rms(prec ) = 0.46314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3023 21.1695 3.0849 3.0849 2.5184 2.5184 1.5011 1.2376 1.2376 1.0443 1.0443 0.7638 0.7638 0.8156 0.8156 0.6109 0.6109 0.5346 0.5346 0.4771 0.4771 0.4793 0.4068 0.4068 0.3766 0.3155 0.1213 0.2920 0.2788 0.2621 0.2465 0.2496 0.1996 0.1966 0.1572 0.1847 0.1788 0.1669 0.1248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.27247121 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402854.03296362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25101174 PAW double counting = 61337.15747660 -59715.39014463 entropy T*S EENTRO = 0.01310544 eigenvalues EBANDS = -2297.92512348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12543377 eV energy without entropy = -415.13853921 energy(sigma->0) = -415.12980225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11969 total energy-change (2. order) : 0.3859209E-01 (-0.1844444E-02) number of electron 674.0000010 magnetization 2.8579559 augmentation part 199.7900525 magnetization 1.9107247 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.440976 electrons x Angstroem Tr[quadrupol] -14409.273852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005689 eV added-field ion interaction -30.020113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38091E+00 rms(broyden)= 0.38091E+00 rms(prec ) = 0.44348E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2896 20.9376 3.1312 3.1312 2.6376 2.6376 1.4819 1.1842 1.1842 1.1213 1.1213 0.9064 0.9064 0.7460 0.7460 0.6637 0.6637 0.5530 0.5530 0.4848 0.4848 0.4727 0.4094 0.4094 0.4329 0.1213 0.3353 0.3185 0.2926 0.2800 0.2545 0.2467 0.2435 0.1996 0.1966 0.1572 0.1806 0.1669 0.1747 0.1248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.62648006 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402832.20172423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12756377 PAW double counting = 61342.59216904 -59720.82931697 entropy T*S EENTRO = 0.01163698 eigenvalues EBANDS = -2325.94238331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.08684168 eV energy without entropy = -415.09847866 energy(sigma->0) = -415.09072067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12633 total energy-change (2. order) : 0.5023466E-01 (-0.2252403E-02) number of electron 674.0000010 magnetization 2.6264427 augmentation part 200.1823505 magnetization 2.4867716 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.350602 electrons x Angstroem Tr[quadrupol] -14408.316765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003596 eV added-field ion interaction -21.775658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53940E+00 rms(broyden)= 0.53803E+00 rms(prec ) = 0.55530E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2610 20.9997 3.1484 3.1484 2.6088 2.6088 1.5029 1.2155 1.2155 1.1513 1.1513 0.8634 0.8634 0.7418 0.7418 0.6756 0.6756 0.5447 0.5447 0.4935 0.4935 0.4868 0.4100 0.4100 0.4151 0.3333 0.3174 0.2921 0.2802 0.1213 0.0389 0.2551 0.2469 0.2443 0.1996 0.1966 0.1572 0.1801 0.1668 0.1753 0.1248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.87302731 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402800.22351610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00371318 PAW double counting = 61350.23957963 -59728.51176012 entropy T*S EENTRO = 0.00301387 eigenvalues EBANDS = -2365.94939775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.03660702 eV energy without entropy = -415.03962088 energy(sigma->0) = -415.03761164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11266 total energy-change (2. order) :-0.6494040E-01 (-0.1015646E-02) number of electron 674.0000010 magnetization 2.6386160 augmentation part 200.1762851 magnetization 2.5213570 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.369314 electrons x Angstroem Tr[quadrupol] -14408.531798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003990 eV added-field ion interaction -21.835960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50639E+00 rms(broyden)= 0.50633E+00 rms(prec ) = 0.52451E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2431 20.9766 3.1869 3.1869 2.5762 2.5762 1.5026 1.2528 1.2528 1.1299 1.1299 0.7755 0.7755 0.7420 0.7420 0.7470 0.7470 0.5299 0.5299 0.4602 0.4602 0.4803 0.4803 0.4142 0.4142 0.3118 0.3118 0.3214 0.3214 0.1213 0.2905 0.2799 0.2545 0.2462 0.2421 0.1996 0.1966 0.1572 0.1804 0.1670 0.1739 0.1248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.81233172 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402804.49135361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97161024 PAW double counting = 61344.61529050 -59722.81427104 entropy T*S EENTRO = 0.00263382 eigenvalues EBANDS = -2361.72652202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10154741 eV energy without entropy = -415.10418124 energy(sigma->0) = -415.10242536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11148 total energy-change (2. order) :-0.9068627E-01 (-0.9789051E-03) number of electron 674.0000010 magnetization 2.6651175 augmentation part 200.1668194 magnetization 2.5245099 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.383297 electrons x Angstroem Tr[quadrupol] -14408.595796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004298 eV added-field ion interaction -24.949965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47054E+00 rms(broyden)= 0.47054E+00 rms(prec ) = 0.48973E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2353 21.0121 3.1890 3.1890 2.5661 2.5661 1.4711 1.2808 1.2808 1.0029 1.0029 0.9626 0.9626 0.7620 0.7620 0.7856 0.7856 0.5280 0.5280 0.5423 0.5423 0.4481 0.4481 0.4637 0.4637 0.4000 0.4000 0.3350 0.1213 0.3168 0.2970 0.2809 0.2553 0.2553 0.2455 0.2327 0.1996 0.1966 0.1572 0.1804 0.1672 0.1728 0.1248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.69801826 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402810.29631503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94169935 PAW double counting = 61345.18429275 -59723.34138170 entropy T*S EENTRO = 0.00271016 eigenvalues EBANDS = -2352.90999044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.19223368 eV energy without entropy = -415.19494384 energy(sigma->0) = -415.19313707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12154 total energy-change (2. order) :-0.1366906E+00 (-0.2011122E-02) number of electron 674.0000010 magnetization 2.4616685 augmentation part 200.1605678 magnetization 2.2969406 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.411652 electrons x Angstroem Tr[quadrupol] -14408.782511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004957 eV added-field ion interaction -26.795618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41769E+00 rms(broyden)= 0.41769E+00 rms(prec ) = 0.43403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2381 21.2755 3.1325 3.1325 2.5380 2.5380 1.3228 1.3228 1.4880 1.3029 1.3029 0.9646 0.9646 0.7590 0.7590 0.8343 0.8343 0.5628 0.5628 0.5628 0.5628 0.5167 0.4921 0.4921 0.4096 0.4096 0.1213 0.3497 0.2913 0.2913 0.3198 0.2986 0.2986 0.2810 0.2557 0.2461 0.2419 0.1996 0.1966 0.1572 0.1803 0.1671 0.1733 0.1248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.85170648 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402817.11823025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87940121 PAW double counting = 61350.39682677 -59728.54903165 entropy T*S EENTRO = 0.00303890 eigenvalues EBANDS = -2344.32136870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.32892427 eV energy without entropy = -415.33196317 energy(sigma->0) = -415.32993724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12087 total energy-change (2. order) :-0.1544937E+00 (-0.1752226E-02) number of electron 674.0000010 magnetization 2.0604017 augmentation part 200.1610273 magnetization 1.9124002 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.435443 electrons x Angstroem Tr[quadrupol] -14408.926237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005547 eV added-field ion interaction -28.344290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37000E+00 rms(broyden)= 0.37000E+00 rms(prec ) = 0.38730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2540 21.6434 2.9993 2.9993 2.4911 2.4911 1.8138 1.8138 1.5852 1.3209 1.3209 0.9466 0.9466 0.9900 0.9900 0.7550 0.7550 0.6240 0.6240 0.5358 0.5358 0.5095 0.5095 0.5383 0.4154 0.4154 0.4345 0.3275 0.3275 0.1213 0.3187 0.3187 0.2900 0.2800 0.2556 0.2525 0.2455 0.2373 0.1996 0.1966 0.1572 0.1803 0.1671 0.1731 0.1248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.30244466 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402820.82541598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77593753 PAW double counting = 61349.78811772 -59727.91617253 entropy T*S EENTRO = 0.00288594 eigenvalues EBANDS = -2339.13994831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48341801 eV energy without entropy = -415.48630395 energy(sigma->0) = -415.48437999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13405 total energy-change (2. order) :-0.1753564E+00 (-0.3871123E-02) number of electron 674.0000010 magnetization 3.2366893 augmentation part 200.1591886 magnetization 3.1150857 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.456173 electrons x Angstroem Tr[quadrupol] -14408.998566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006088 eV added-field ion interaction -29.693618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28785E+00 rms(broyden)= 0.28785E+00 rms(prec ) = 0.30898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2322 19.7223 2.9342 2.9342 3.0935 1.8191 1.8191 1.3565 1.3565 1.2641 1.2641 0.8632 0.8632 0.8225 0.8225 0.5715 0.5715 0.5804 0.5804 0.5304 0.4659 0.4659 0.3519 0.3519 0.1374 0.1374 0.3795 0.1572 0.3023 0.3023 0.1683 0.1751 0.1804 0.1960 0.1997 0.2793 0.2793 0.2439 0.2464 0.2496 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.95257587 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402821.36238276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63940074 PAW double counting = 61348.70751716 -59726.81687257 entropy T*S EENTRO = 0.00085082 eigenvalues EBANDS = -2337.30859668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65877445 eV energy without entropy = -415.65962527 energy(sigma->0) = -415.65905806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16994 total energy-change (2. order) :-0.8373524E-01 (-0.1948663E-01) number of electron 674.0000010 magnetization 1.6234567 augmentation part 200.1897672 magnetization 1.1821081 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.331779 electrons x Angstroem Tr[quadrupol] -14407.294828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003220 eV added-field ion interaction -19.616658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13278E+00 rms(broyden)= 0.13275E+00 rms(prec ) = 0.14072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2662 21.0916 3.1163 3.1163 3.2145 1.7788 1.7788 1.9236 1.3622 1.3622 0.8571 0.8571 0.9508 0.9508 0.5700 0.5700 0.6855 0.6855 0.5797 0.5797 0.4688 0.4688 0.4720 0.3218 0.3218 0.1519 0.1519 0.3360 0.1566 0.1566 0.3133 0.1731 0.1790 0.1956 0.1997 0.2886 0.2886 0.2755 0.2393 0.2393 0.2421 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.03240308 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402774.09487857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47518753 PAW double counting = 61400.36904267 -59778.89007635 entropy T*S EENTRO = 0.00242755 eigenvalues EBANDS = -2394.16534857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74250968 eV energy without entropy = -415.74493724 energy(sigma->0) = -415.74331887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14811 total energy-change (2. order) :-0.2262349E+00 (-0.2057941E-02) number of electron 674.0000010 magnetization 0.6416030 augmentation part 200.2174811 magnetization 0.4910896 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.314025 electrons x Angstroem Tr[quadrupol] -14406.809498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002885 eV added-field ion interaction -17.630025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78092E-01 rms(broyden)= 0.78086E-01 rms(prec ) = 0.86165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2920 22.1824 3.2459 3.2459 3.4512 1.7498 1.7498 1.8796 1.4604 1.1812 1.1812 1.1038 0.8610 0.8610 0.7436 0.7436 0.5631 0.5631 0.5785 0.5785 0.4721 0.4721 0.4861 0.3908 0.3340 0.3340 0.1316 0.1316 0.3557 0.3151 0.3000 0.2834 0.2834 0.1572 0.1670 0.1737 0.1785 0.1961 0.1995 0.2473 0.2473 0.2416 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.01937140 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402753.07243893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16164310 PAW double counting = 61383.91996338 -59762.40950144 entropy T*S EENTRO = -0.00017656 eigenvalues EBANDS = -2417.11633854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96874460 eV energy without entropy = -415.96856805 energy(sigma->0) = -415.96868575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13717 total energy-change (2. order) :-0.1826420E+00 (-0.1297865E-02) number of electron 674.0000010 magnetization 0.2369963 augmentation part 200.2370023 magnetization 0.2615711 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.275368 electrons x Angstroem Tr[quadrupol] -14406.062785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002218 eV added-field ion interaction -15.459767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77984E-01 rms(broyden)= 0.77982E-01 rms(prec ) = 0.89569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3037 22.8033 3.2955 3.2955 3.5528 1.7395 1.7395 1.8710 1.8710 1.1743 1.1743 1.1671 0.8608 0.8608 0.7383 0.7383 0.5645 0.5645 0.6213 0.6213 0.4808 0.4808 0.4770 0.4405 0.4405 0.3520 0.3520 0.1352 0.1352 0.3114 0.3114 0.1574 0.1641 0.1779 0.1732 0.1961 0.1996 0.2858 0.2858 0.2775 0.2356 0.2462 0.2462 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.19029653 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402730.04366440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91326450 PAW double counting = 61374.99788735 -59753.46142668 entropy T*S EENTRO = -0.00012112 eigenvalues EBANDS = -2442.27635581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15138665 eV energy without entropy = -416.15126553 energy(sigma->0) = -416.15134627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12579 total energy-change (2. order) :-0.8756795E-01 (-0.8047943E-03) number of electron 674.0000010 magnetization 0.1369732 augmentation part 200.2344515 magnetization 0.2115791 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.257333 electrons x Angstroem Tr[quadrupol] -14405.597625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001937 eV added-field ion interaction -13.679444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89349E-01 rms(broyden)= 0.89349E-01 rms(prec ) = 0.99153E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3129 23.1371 3.3316 3.3316 3.6404 1.7339 1.7339 2.0049 2.0049 1.4445 1.2308 1.2308 0.8718 0.8718 0.7688 0.7688 0.5670 0.5670 0.5820 0.5820 0.5901 0.5901 0.4900 0.4459 0.4459 0.3734 0.3297 0.3297 0.1313 0.1590 0.1590 0.1570 0.3114 0.3114 0.1759 0.1729 0.1962 0.1997 0.2834 0.2733 0.2733 0.2448 0.2448 0.2382 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.97090037 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402718.40153975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79517660 PAW double counting = 61374.78060121 -59753.20519267 entropy T*S EENTRO = 0.00009911 eigenvalues EBANDS = -2455.70773244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23895460 eV energy without entropy = -416.23905371 energy(sigma->0) = -416.23898764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11700 total energy-change (2. order) :-0.1241279E+00 (-0.3620809E-03) number of electron 674.0000010 magnetization 0.0817952 augmentation part 200.2286159 magnetization 0.1504965 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.232619 electrons x Angstroem Tr[quadrupol] -14405.065857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001583 eV added-field ion interaction -12.365688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84437E-01 rms(broyden)= 0.84437E-01 rms(prec ) = 0.94307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9842 9.5949 3.4569 2.2839 2.2839 2.2307 2.2307 1.9803 1.9803 0.8021 0.8021 0.9880 0.7989 0.7989 0.4910 0.4910 0.6044 0.6044 0.6289 0.6289 0.4756 0.4756 0.3659 0.3659 0.1142 0.3390 0.3390 0.1567 0.1698 0.1731 0.1790 0.3029 0.2846 0.2846 0.1975 0.2264 0.2264 0.2632 0.2632 0.2436 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.28501076 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402708.26898666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66558045 PAW double counting = 61378.68074358 -59757.09330279 entropy T*S EENTRO = 0.00008890 eigenvalues EBANDS = -2467.16094974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36308252 eV energy without entropy = -416.36317142 energy(sigma->0) = -416.36311215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11807 total energy-change (2. order) :-0.9720274E-01 (-0.3579632E-03) number of electron 674.0000010 magnetization -0.1734153 augmentation part 200.2221692 magnetization -0.1080742 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.224026 electrons x Angstroem Tr[quadrupol] -14404.619115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001468 eV added-field ion interaction -11.908880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76562E-01 rms(broyden)= 0.76561E-01 rms(prec ) = 0.85022E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0619 13.3577 3.5238 2.4074 2.4074 2.2337 1.9967 1.9967 1.7820 1.0343 0.8053 0.8053 0.8537 0.8537 0.5155 0.5155 0.6185 0.6185 0.6228 0.6228 0.4987 0.4347 0.3616 0.3616 0.3823 0.3478 0.1408 0.3157 0.1556 0.1654 0.1654 0.1739 0.1921 0.1921 0.3006 0.2793 0.2793 0.2290 0.2290 0.2642 0.2534 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.74193337 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402700.47567211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55798678 PAW double counting = 61382.52965446 -59760.96878700 entropy T*S EENTRO = -0.00011717 eigenvalues EBANDS = -2475.37401656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46028526 eV energy without entropy = -416.46016809 energy(sigma->0) = -416.46024620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11409 total energy-change (2. order) :-0.4373071E-01 (-0.2249074E-03) number of electron 674.0000010 magnetization 0.0061410 augmentation part 200.2290972 magnetization 0.1107108 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.203104 electrons x Angstroem Tr[quadrupol] -14404.248475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001207 eV added-field ion interaction -10.796716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72388E-01 rms(broyden)= 0.72388E-01 rms(prec ) = 0.80483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0971 14.4255 3.6693 2.3654 2.3654 2.4610 2.1264 2.1264 1.5334 1.5334 0.8107 0.8107 0.8402 0.8402 0.7285 0.4956 0.4956 0.6163 0.6163 0.6236 0.6236 0.4704 0.4704 0.3801 0.3801 0.1258 0.3461 0.3461 0.1565 0.1689 0.1689 0.1739 0.1870 0.1960 0.3076 0.3076 0.2807 0.2807 0.2326 0.2326 0.2417 0.2531 0.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.85435838 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402691.53780644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48900510 PAW double counting = 61381.96215182 -59760.40833347 entropy T*S EENTRO = 0.00007081 eigenvalues EBANDS = -2485.39219515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50401597 eV energy without entropy = -416.50408678 energy(sigma->0) = -416.50403957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11479 total energy-change (2. order) :-0.7649034E-01 (-0.2717152E-03) number of electron 674.0000010 magnetization 0.2992137 augmentation part 200.2257838 magnetization 0.3579947 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.188298 electrons x Angstroem Tr[quadrupol] -14403.881970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001037 eV added-field ion interaction -10.009626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57943E-01 rms(broyden)= 0.57943E-01 rms(prec ) = 0.67516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1107 14.1478 4.3391 2.3043 2.3043 2.6349 2.2870 2.2870 1.7685 1.7685 0.8007 0.8007 0.8676 0.8676 0.7924 0.4775 0.4775 0.6146 0.6146 0.6357 0.6357 0.4711 0.4711 0.4086 0.4086 0.1250 0.3658 0.3458 0.3315 0.1569 0.1705 0.1705 0.1738 0.1867 0.1958 0.3054 0.2299 0.2299 0.2755 0.2755 0.2411 0.2533 0.2651 0.2768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.64161802 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402685.71184418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40720867 PAW double counting = 61385.39536276 -59763.85898323 entropy T*S EENTRO = -0.00013266 eigenvalues EBANDS = -2491.98246867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58050630 eV energy without entropy = -416.58037365 energy(sigma->0) = -416.58046208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11880 total energy-change (2. order) :-0.3835611E-01 (-0.5779919E-03) number of electron 674.0000010 magnetization 0.2917316 augmentation part 200.2161679 magnetization 0.2851228 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.186176 electrons x Angstroem Tr[quadrupol] -14403.594044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001014 eV added-field ion interaction -9.896830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51461E-01 rms(broyden)= 0.51460E-01 rms(prec ) = 0.60344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1187 14.4530 4.6293 2.6831 2.2275 2.2275 2.3561 2.3561 1.8449 1.8449 0.7900 0.7900 0.9509 0.9509 0.5070 0.5070 0.7346 0.6799 0.6799 0.6323 0.6323 0.5347 0.5347 0.3643 0.3643 0.4012 0.3767 0.3290 0.3290 0.1429 0.1569 0.1662 0.1662 0.3056 0.1734 0.1860 0.1963 0.2768 0.2768 0.2561 0.2561 0.2291 0.2291 0.2411 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.75443727 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402683.16195620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37067348 PAW double counting = 61389.16193255 -59767.64636756 entropy T*S EENTRO = -0.00044430 eigenvalues EBANDS = -2494.62587064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61886242 eV energy without entropy = -416.61841811 energy(sigma->0) = -416.61871432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.1407905E-01 (-0.1048254E-03) number of electron 674.0000010 magnetization 0.2966698 augmentation part 200.2132746 magnetization 0.2860635 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.198539 electrons x Angstroem Tr[quadrupol] -14403.608197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001153 eV added-field ion interaction -10.554046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52800E-01 rms(broyden)= 0.52800E-01 rms(prec ) = 0.60649E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0743 11.6589 5.0021 2.5701 2.3465 2.1998 2.1998 1.8015 1.8015 1.0710 0.6901 0.6901 0.8497 0.7248 0.7248 0.7249 0.5952 0.5952 0.5687 0.4946 0.4946 0.4030 0.4030 0.2810 0.2810 0.3770 0.3381 0.3073 0.3073 0.1408 0.1581 0.1707 0.1707 0.1742 0.1898 0.2116 0.2663 0.2590 0.2508 0.2358 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.09708206 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402684.80930504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34866887 PAW double counting = 61387.26132492 -59765.74358141 entropy T*S EENTRO = -0.00039487 eigenvalues EBANDS = -2492.31546898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63294147 eV energy without entropy = -416.63254659 energy(sigma->0) = -416.63280984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11681 total energy-change (2. order) :-0.2975222E-01 (-0.1320057E-03) number of electron 674.0000010 magnetization 0.2318912 augmentation part 200.2103853 magnetization 0.2100347 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.217908 electrons x Angstroem Tr[quadrupol] -14403.686303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001389 eV added-field ion interaction -11.583654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51157E-01 rms(broyden)= 0.51157E-01 rms(prec ) = 0.58388E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1016 11.7630 5.9583 2.6998 1.8778 1.8778 2.2920 2.1147 2.1147 1.5325 0.8773 0.6675 0.6675 0.7036 0.7036 0.7273 0.7273 0.6069 0.6069 0.5374 0.5374 0.4262 0.4262 0.3876 0.3017 0.3017 0.3411 0.3257 0.3257 0.1378 0.1651 0.1651 0.1582 0.1736 0.1796 0.2088 0.2963 0.2654 0.2591 0.2506 0.2358 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.06723835 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402688.12968283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30782932 PAW double counting = 61384.21095634 -59762.68605205 entropy T*S EENTRO = -0.00034111 eigenvalues EBANDS = -2487.96137468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66269369 eV energy without entropy = -416.66235258 energy(sigma->0) = -416.66257998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12600 total energy-change (2. order) :-0.4658741E-01 (-0.2614154E-03) number of electron 674.0000010 magnetization 0.1985788 augmentation part 200.2063191 magnetization 0.1722492 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.245393 electrons x Angstroem Tr[quadrupol] -14403.806355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001762 eV added-field ion interaction -13.044729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40410E-01 rms(broyden)= 0.40409E-01 rms(prec ) = 0.47352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1095 11.7666 6.5554 1.8756 1.8756 2.7942 2.1046 2.1046 2.0369 2.0369 0.8956 0.6732 0.6732 0.6139 0.6139 0.7114 0.7114 0.7528 0.7528 0.5325 0.5325 0.4762 0.4190 0.4190 0.3574 0.3384 0.3384 0.2927 0.2927 0.1395 0.1650 0.1650 0.1582 0.1736 0.1792 0.2074 0.3189 0.2924 0.2360 0.2413 0.2655 0.2508 0.2586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.60579114 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402692.62243660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24683724 PAW double counting = 61380.93174524 -59759.38983731 entropy T*S EENTRO = -0.00031488 eigenvalues EBANDS = -2482.00979890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70928110 eV energy without entropy = -416.70896622 energy(sigma->0) = -416.70917614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11260 total energy-change (2. order) :-0.2960107E-01 (-0.6182830E-04) number of electron 674.0000010 magnetization 0.2282590 augmentation part 200.2045745 magnetization 0.2009892 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.259281 electrons x Angstroem Tr[quadrupol] -14403.593471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001967 eV added-field ion interaction -19.198181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36816E-01 rms(broyden)= 0.36816E-01 rms(prec ) = 0.43378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1273 11.3275 7.7084 1.8716 1.8716 2.7912 2.1006 2.1006 2.2413 2.2413 1.0186 0.8028 0.7656 0.7656 0.6731 0.6731 0.6105 0.6105 0.6818 0.6818 0.5381 0.5381 0.4446 0.4446 0.1355 0.3754 0.2927 0.2927 0.3462 0.3462 0.1638 0.1638 0.1578 0.1739 0.1816 0.2057 0.3089 0.3089 0.2723 0.2365 0.2399 0.2507 0.2607 0.2591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.45213345 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402694.74227648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21126332 PAW double counting = 61380.18809989 -59758.64551511 entropy T*S EENTRO = -0.00033175 eigenvalues EBANDS = -2473.73098846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73888217 eV energy without entropy = -416.73855042 energy(sigma->0) = -416.73877158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11286 total energy-change (2. order) :-0.2866339E-01 (-0.4704003E-04) number of electron 674.0000010 magnetization 0.0799945 augmentation part 200.2021840 magnetization 0.0434628 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.268744 electrons x Angstroem Tr[quadrupol] -14403.797761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002113 eV added-field ion interaction -16.691505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36765E-01 rms(broyden)= 0.36765E-01 rms(prec ) = 0.42779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1555 11.8782 8.1651 1.9049 1.9049 2.5987 2.5987 2.5797 2.1615 2.1615 1.1377 0.6983 0.6983 0.8224 0.8224 0.7935 0.6118 0.6118 0.6707 0.6707 0.6178 0.5065 0.5065 0.4084 0.4084 0.3659 0.3473 0.2956 0.2956 0.3162 0.3162 0.1304 0.1573 0.1630 0.1630 0.1739 0.1839 0.2057 0.2949 0.2311 0.2666 0.2587 0.2538 0.2410 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.95866327 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402696.94015513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18142304 PAW double counting = 61380.92752225 -59759.39350509 entropy T*S EENTRO = -0.00035701 eigenvalues EBANDS = -2474.02986987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76754556 eV energy without entropy = -416.76718855 energy(sigma->0) = -416.76742656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11849 total energy-change (2. order) :-0.2671518E-01 (-0.6087934E-04) number of electron 674.0000010 magnetization -0.0950204 augmentation part 200.2012542 magnetization -0.1014105 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.286189 electrons x Angstroem Tr[quadrupol] -14403.983998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002396 eV added-field ion interaction -16.921114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35166E-01 rms(broyden)= 0.35166E-01 rms(prec ) = 0.40576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0262 8.6480 4.2310 3.0536 3.0536 2.4580 2.4580 1.3358 1.3358 1.5379 0.8356 0.8356 0.9111 0.7344 0.7344 0.7298 0.5893 0.5893 0.6236 0.6052 0.6052 0.0826 0.4124 0.4124 0.1344 0.3750 0.1600 0.1713 0.1766 0.1744 0.3319 0.3319 0.3042 0.3042 0.2822 0.2307 0.2644 0.2619 0.2497 0.2392 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.72877174 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402700.86670349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14559290 PAW double counting = 61379.52434600 -59757.99293779 entropy T*S EENTRO = -0.00036821 eigenvalues EBANDS = -2469.86169486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79426074 eV energy without entropy = -416.79389253 energy(sigma->0) = -416.79413801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11663 total energy-change (2. order) :-0.6894705E-02 (-0.5170728E-04) number of electron 674.0000010 magnetization -0.0668305 augmentation part 200.2015974 magnetization -0.0385578 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.304806 electrons x Angstroem Tr[quadrupol] -14404.115875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002718 eV added-field ion interaction -18.021851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33040E-01 rms(broyden)= 0.33040E-01 rms(prec ) = 0.37825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0252 8.7264 4.2645 3.0613 3.0613 2.5448 2.5448 1.2495 1.2495 1.6266 0.8340 0.8340 0.9651 0.7843 0.7843 0.6955 0.6955 0.6583 0.6583 0.5753 0.5753 0.5317 0.0644 0.4727 0.1073 0.3928 0.3741 0.1591 0.1697 0.1744 0.1794 0.3423 0.3084 0.3084 0.2836 0.2809 0.2658 0.2658 0.2312 0.2496 0.2393 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.62771242 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402704.27526675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.12667877 PAW double counting = 61377.75446913 -59756.22495625 entropy T*S EENTRO = -0.00031083 eigenvalues EBANDS = -2465.33821492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80115545 eV energy without entropy = -416.80084462 energy(sigma->0) = -416.80105184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10031 total energy-change (2. order) :-0.2592029E-02 (-0.1749168E-04) number of electron 674.0000010 magnetization -0.0753170 augmentation part 200.1990836 magnetization -0.0538525 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.313623 electrons x Angstroem Tr[quadrupol] -14404.203015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002877 eV added-field ion interaction -18.543214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30018E-01 rms(broyden)= 0.30018E-01 rms(prec ) = 0.34711E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0431 9.2448 4.2669 3.2986 3.0280 3.0280 2.1031 2.1031 1.2692 1.2692 1.0650 0.8327 0.8327 0.8122 0.8122 0.7944 0.7249 0.6453 0.6453 0.5750 0.5750 0.4974 0.4974 0.0823 0.1010 0.3998 0.3722 0.1587 0.1695 0.1743 0.1805 0.3431 0.3239 0.3040 0.2128 0.2891 0.2773 0.2509 0.2509 0.2670 0.2415 0.2427 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.10619020 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402706.96988141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.12411372 PAW double counting = 61378.30555738 -59756.77463356 entropy T*S EENTRO = -0.00033451 eigenvalues EBANDS = -2462.12349228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80374748 eV energy without entropy = -416.80341296 energy(sigma->0) = -416.80363597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10078 total energy-change (2. order) :-0.5443841E-03 (-0.1581132E-04) number of electron 674.0000010 magnetization -0.0635477 augmentation part 200.1967963 magnetization -0.0407981 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.324427 electrons x Angstroem Tr[quadrupol] -14404.309976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003079 eV added-field ion interaction -19.181971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28295E-01 rms(broyden)= 0.28295E-01 rms(prec ) = 0.32634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0540 9.9780 4.1952 3.3713 3.0880 3.0880 2.1814 2.1814 1.3356 1.3356 0.8345 0.8345 0.9037 0.8789 0.8312 0.8312 0.7232 0.6710 0.6710 0.5791 0.5791 0.0730 0.4905 0.4689 0.4689 0.1116 0.3630 0.3630 0.3429 0.1592 0.1699 0.1745 0.1754 0.1867 0.3046 0.3046 0.2319 0.2874 0.2815 0.2675 0.2675 0.2493 0.2457 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.46723135 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402710.10637143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.12222846 PAW double counting = 61378.25529711 -59756.72255488 entropy T*S EENTRO = -0.00034213 eigenvalues EBANDS = -2458.34851331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80429186 eV energy without entropy = -416.80394973 energy(sigma->0) = -416.80417782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9201 total energy-change (2. order) :-0.1218286E-03 (-0.8496476E-05) number of electron 674.0000010 magnetization -0.0324835 augmentation part 200.1947403 magnetization -0.0133350 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.331178 electrons x Angstroem Tr[quadrupol] -14404.367088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003209 eV added-field ion interaction -19.581169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26755E-01 rms(broyden)= 0.26755E-01 rms(prec ) = 0.30826E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0570 10.3124 4.1829 3.2096 3.2096 3.3384 2.2238 2.2238 1.3544 1.3544 0.8348 0.8348 0.9042 0.9042 0.8528 0.8528 0.6960 0.6960 0.6267 0.6267 0.5496 0.5496 0.5040 0.5040 0.0995 0.0995 0.3974 0.3788 0.3342 0.3342 0.3419 0.1572 0.1638 0.1742 0.1742 0.1749 0.2292 0.2292 0.2953 0.2878 0.2782 0.2667 0.2502 0.2502 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.06790351 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402712.00633164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.12100212 PAW double counting = 61378.41521041 -59756.88087419 entropy T*S EENTRO = -0.00036671 eigenvalues EBANDS = -2456.04969016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80441369 eV energy without entropy = -416.80404698 energy(sigma->0) = -416.80429145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9205 total energy-change (2. order) : 0.6044577E-03 (-0.9924877E-05) number of electron 674.0000010 magnetization -0.0071751 augmentation part 200.1924813 magnetization 0.0052478 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.338977 electrons x Angstroem Tr[quadrupol] -14404.442091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003362 eV added-field ion interaction -20.042249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25718E-01 rms(broyden)= 0.25718E-01 rms(prec ) = 0.29429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0344 10.8519 3.5946 3.5946 2.7119 2.0779 0.8889 0.8889 1.4942 1.4942 0.9815 0.9815 1.0784 0.8754 0.8082 0.6910 0.6910 0.6439 0.6439 0.5723 0.5723 0.4506 0.4506 0.1967 0.1967 0.3517 0.3469 0.3431 0.1463 0.1606 0.1696 0.1696 0.1741 0.3032 0.2855 0.2281 0.2414 0.2414 0.2533 0.2595 0.2685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.60667084 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402714.41083423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.12102630 PAW double counting = 61378.44565276 -59756.90945560 entropy T*S EENTRO = -0.00037785 eigenvalues EBANDS = -2453.18522443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80380923 eV energy without entropy = -416.80343138 energy(sigma->0) = -416.80368328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10027 total energy-change (2. order) : 0.1553215E-02 (-0.1757720E-04) number of electron 674.0000010 magnetization -0.0145575 augmentation part 200.1896852 magnetization -0.0082276 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.351030 electrons x Angstroem Tr[quadrupol] -14404.564820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003605 eV added-field ion interaction -20.754921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23927E-01 rms(broyden)= 0.23927E-01 rms(prec ) = 0.27126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0376 10.9130 4.0034 3.6536 2.4854 0.8806 0.8806 1.5809 1.5809 1.5452 1.5452 1.1001 1.1001 0.8903 0.8431 0.7074 0.7074 0.6608 0.6608 0.5786 0.5786 0.4584 0.4584 0.1306 0.2756 0.2756 0.3620 0.3504 0.3389 0.1642 0.1642 0.1687 0.1739 0.1917 0.2993 0.2993 0.2764 0.2380 0.2433 0.2627 0.2627 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.89375598 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402718.05197765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.12007714 PAW double counting = 61378.00054615 -59756.46152249 entropy T*S EENTRO = -0.00039742 eigenvalues EBANDS = -2448.83147070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80225602 eV energy without entropy = -416.80185860 energy(sigma->0) = -416.80212354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10297 total energy-change (2. order) : 0.1518634E-02 (-0.2299558E-04) number of electron 674.0000010 magnetization -0.0047501 augmentation part 200.1870276 magnetization 0.0019670 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.365562 electrons x Angstroem Tr[quadrupol] -14404.660717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003909 eV added-field ion interaction -22.704839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20365E-01 rms(broyden)= 0.20364E-01 rms(prec ) = 0.23132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0479 11.4216 4.4056 3.5365 2.4384 1.0791 1.0791 1.6620 1.6620 1.5181 1.2549 1.2549 1.0135 1.0135 0.8448 0.7243 0.7243 0.6522 0.6522 0.5814 0.5814 0.4683 0.4683 0.3166 0.3166 0.1176 0.1176 0.3606 0.3606 0.1666 0.1694 0.1753 0.1815 0.1953 0.3382 0.3252 0.2918 0.2837 0.2345 0.2686 0.2510 0.2510 0.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.94353347 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402722.16300574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11714206 PAW double counting = 61377.33985141 -59755.79889759 entropy T*S EENTRO = -0.00042022 eigenvalues EBANDS = -2442.76767374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80073738 eV energy without entropy = -416.80031716 energy(sigma->0) = -416.80059731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9150 total energy-change (2. order) : 0.1062247E-02 (-0.1072172E-04) number of electron 674.0000010 magnetization -0.0011299 augmentation part 200.1848727 magnetization 0.0025093 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.375295 electrons x Angstroem Tr[quadrupol] -14404.697213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004120 eV added-field ion interaction -24.429062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18137E-01 rms(broyden)= 0.18137E-01 rms(prec ) = 0.20533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0711 11.6215 4.8999 3.4783 2.4604 1.7147 1.7147 1.6922 1.7189 1.7189 1.1246 1.1246 0.7493 0.7493 0.8283 0.8283 0.8451 0.6433 0.6433 0.5741 0.5741 0.3142 0.3142 0.4903 0.4903 0.1214 0.3827 0.1686 0.1686 0.1687 0.1907 0.1907 0.1753 0.3632 0.3397 0.3249 0.3154 0.2915 0.2915 0.2348 0.2685 0.2500 0.2500 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.21909907 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402724.88767398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11533527 PAW double counting = 61377.00120147 -59755.45923998 entropy T*S EENTRO = -0.00043735 eigenvalues EBANDS = -2438.31669261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79967514 eV energy without entropy = -416.79923779 energy(sigma->0) = -416.79952935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10253 total energy-change (2. order) : 0.1100677E-02 (-0.2219517E-04) number of electron 674.0000010 magnetization -0.0049000 augmentation part 200.1815459 magnetization -0.0026043 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.389340 electrons x Angstroem Tr[quadrupol] -14404.779282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004435 eV added-field ion interaction -26.504943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14745E-01 rms(broyden)= 0.14744E-01 rms(prec ) = 0.16650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0952 11.8513 5.3684 3.3972 2.6618 2.1055 2.1055 1.8036 1.7062 1.7062 1.0824 1.0824 0.8885 0.6516 0.6516 0.8258 0.4044 0.4044 0.7304 0.7304 0.6148 0.6148 0.5006 0.5006 0.5049 0.5049 0.1178 0.3848 0.1694 0.1694 0.1683 0.1803 0.1758 0.3652 0.3380 0.3242 0.3242 0.2738 0.2738 0.2834 0.2321 0.2693 0.2380 0.2506 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.14290405 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402728.95377992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11231212 PAW double counting = 61376.47040631 -59754.92716088 entropy T*S EENTRO = -0.00045257 eigenvalues EBANDS = -2432.17153655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79857446 eV energy without entropy = -416.79812189 energy(sigma->0) = -416.79842360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10869 total energy-change (2. order) : 0.8758682E-03 (-0.3213597E-04) number of electron 674.0000010 magnetization 0.0163273 augmentation part 200.1771525 magnetization 0.0186910 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.406638 electrons x Angstroem Tr[quadrupol] -14404.753537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004837 eV added-field ion interaction -31.322279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10015E-01 rms(broyden)= 0.10013E-01 rms(prec ) = 0.11197E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9196 8.3905 3.5430 2.4750 2.4750 0.7205 0.7205 1.3880 1.3880 1.0556 1.0556 1.1333 0.9552 0.9552 0.9127 0.8169 0.7615 0.7615 0.6645 0.5997 0.4806 0.4806 0.1206 0.4281 0.4018 0.3687 0.1681 0.1694 0.1741 0.1748 0.2163 0.3430 0.3343 0.3122 0.3017 0.2328 0.2751 0.2719 0.2595 0.2504 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.32516547 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402733.63077994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10827779 PAW double counting = 61376.02462738 -59754.48005578 entropy T*S EENTRO = -0.00048408 eigenvalues EBANDS = -2422.67318241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79769859 eV energy without entropy = -416.79721451 energy(sigma->0) = -416.79753723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9943 total energy-change (2. order) : 0.3190062E-03 (-0.1830461E-04) number of electron 674.0000010 magnetization 0.0155210 augmentation part 200.1732660 magnetization 0.0131773 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.419517 electrons x Angstroem Tr[quadrupol] -14404.676762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005149 eV added-field ion interaction -36.069371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70969E-02 rms(broyden)= 0.70942E-02 rms(prec ) = 0.76166E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9228 8.5542 3.5156 2.4490 2.4490 0.7950 0.7950 1.3593 1.3593 1.1794 1.1794 1.0651 1.0651 1.1066 0.9121 0.8153 0.7729 0.7729 0.6815 0.6134 0.5709 0.1156 0.4359 0.4359 0.4197 0.3943 0.3687 0.1646 0.1687 0.1744 0.1753 0.1996 0.3350 0.3142 0.3103 0.2334 0.2822 0.2765 0.2665 0.2551 0.2470 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.57776218 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402737.25694209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10586269 PAW double counting = 61375.69912516 -59754.15286562 entropy T*S EENTRO = -0.00050809 eigenvalues EBANDS = -2414.29854678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79737958 eV energy without entropy = -416.79687149 energy(sigma->0) = -416.79721022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6699 total energy-change (2. order) :-0.2403719E-03 (-0.1078948E-05) number of electron 674.0000010 magnetization 0.0108755 augmentation part 200.1729631 magnetization 0.0087686 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.420531 electrons x Angstroem Tr[quadrupol] -14404.625081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005174 eV added-field ion interaction -37.411220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61934E-02 rms(broyden)= 0.61931E-02 rms(prec ) = 0.67263E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9435 8.6542 3.5673 2.3505 2.3505 1.9905 1.9905 1.4058 0.7453 0.7453 1.2314 1.0180 1.0180 1.0408 0.9415 0.8347 0.7407 0.7407 0.6630 0.6630 0.5968 0.4796 0.4647 0.4647 0.1161 0.3970 0.3759 0.3640 0.1679 0.1688 0.1748 0.1744 0.2117 0.3354 0.3157 0.3115 0.2330 0.2814 0.2766 0.2682 0.2592 0.2495 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.23588795 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402737.54511789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10499077 PAW double counting = 61375.72499611 -59754.17776903 entropy T*S EENTRO = -0.00051145 eigenvalues EBANDS = -2412.66882938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79761996 eV energy without entropy = -416.79710850 energy(sigma->0) = -416.79744947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7421 total energy-change (2. order) :-0.1332906E-03 (-0.4565230E-05) number of electron 674.0000010 magnetization 0.0101676 augmentation part 200.1714943 magnetization 0.0088112 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.422471 electrons x Angstroem Tr[quadrupol] -14405.561419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005221 eV added-field ion interaction -19.936936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43997E-02 rms(broyden)= 0.43990E-02 rms(prec ) = 0.54106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9547 8.6928 4.0696 2.3179 2.3179 2.1592 2.1592 1.4715 0.7709 0.7709 1.1811 1.0197 1.0197 1.0303 1.0303 0.8989 0.7310 0.7310 0.6753 0.6074 0.6074 0.6320 0.0781 0.4726 0.4726 0.3989 0.3989 0.3673 0.1683 0.1716 0.1755 0.1742 0.2052 0.3392 0.3195 0.3125 0.2879 0.2879 0.2322 0.2752 0.2699 0.2475 0.2497 0.2554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.71012423 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402738.77669891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10304133 PAW double counting = 61375.80967371 -59754.26091101 entropy T*S EENTRO = -0.00051574 eigenvalues EBANDS = -2428.91119983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79775325 eV energy without entropy = -416.79723751 energy(sigma->0) = -416.79758133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6030 total energy-change (2. order) :-0.7117294E-04 (-0.6238085E-06) number of electron 674.0000010 magnetization 0.0052084 augmentation part 200.1711148 magnetization 0.0037353 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.423201 electrons x Angstroem Tr[quadrupol] -14406.014399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005240 eV added-field ion interaction -11.132739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35237E-02 rms(broyden)= 0.35234E-02 rms(prec ) = 0.40747E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9650 8.7057 4.1738 2.6188 2.6188 2.1877 2.1877 1.4119 1.1200 1.1200 0.7153 0.7153 1.0939 1.0939 0.9802 0.9279 0.7609 0.7486 0.7486 0.6848 0.6848 0.6160 0.0588 0.5024 0.5024 0.4229 0.3991 0.1757 0.1744 0.1679 0.1679 0.2031 0.3665 0.3556 0.3383 0.3198 0.3126 0.2325 0.2460 0.2489 0.2567 0.2775 0.2775 0.2670 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.51430326 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402738.90374507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10240882 PAW double counting = 61375.89754342 -59754.34870936 entropy T*S EENTRO = -0.00052256 eigenvalues EBANDS = -2437.58783590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79782442 eV energy without entropy = -416.79730186 energy(sigma->0) = -416.79765023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6934 total energy-change (2. order) :-0.2473129E-04 (-0.2468145E-05) number of electron 674.0000010 magnetization 0.0054443 augmentation part 200.1697763 magnetization 0.0049760 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.428488 electrons x Angstroem Tr[quadrupol] -14406.184429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005371 eV added-field ion interaction -8.714921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26898E-02 rms(broyden)= 0.26887E-02 rms(prec ) = 0.33565E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9603 8.4482 4.1786 2.6618 2.2368 1.5369 1.5369 0.8805 0.8805 1.4019 1.1473 1.0576 1.0576 0.9935 0.8204 0.7789 0.7789 0.7053 0.0203 0.6399 0.5463 0.4853 0.4853 0.4939 0.4210 0.3882 0.1680 0.1721 0.1752 0.1851 0.3487 0.3405 0.3263 0.3087 0.2890 0.2662 0.2662 0.2402 0.2446 0.2493 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.93198971 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402739.81338357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10130667 PAW double counting = 61375.95935662 -59754.40927707 entropy T*S EENTRO = -0.00054291 eigenvalues EBANDS = -2439.09603157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79784915 eV energy without entropy = -416.79730625 energy(sigma->0) = -416.79766818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5699 total energy-change (2. order) :-0.2495836E-04 (-0.3650116E-06) number of electron 674.0000010 magnetization 0.0045087 augmentation part 200.1695988 magnetization 0.0040029 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.429572 electrons x Angstroem Tr[quadrupol] -14406.195682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005398 eV added-field ion interaction -8.736979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21932E-02 rms(broyden)= 0.21929E-02 rms(prec ) = 0.27401E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9581 8.4406 4.1499 2.3993 2.3993 1.7387 1.7387 0.9190 0.9190 1.4090 1.3051 1.0656 1.0656 0.8544 0.8544 0.7621 0.7621 0.7332 0.6583 0.6583 0.0240 0.4909 0.4909 0.5101 0.4200 0.3887 0.1681 0.1718 0.1767 0.1833 0.3598 0.3419 0.3264 0.3113 0.2324 0.2882 0.2882 0.2670 0.2670 0.2435 0.2483 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.90990372 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402740.01716966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10098403 PAW double counting = 61375.87402603 -59754.32303213 entropy T*S EENTRO = -0.00054211 eigenvalues EBANDS = -2438.87077697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79787411 eV energy without entropy = -416.79733200 energy(sigma->0) = -416.79769341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4212 total energy-change (2. order) :-0.3202038E-04 (-0.1277302E-06) number of electron 674.0000010 magnetization 0.0033752 augmentation part 200.1698486 magnetization 0.0031352 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.428948 electrons x Angstroem Tr[quadrupol] -14406.187751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005383 eV added-field ion interaction -8.724279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20469E-02 rms(broyden)= 0.20466E-02 rms(prec ) = 0.24026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9540 8.5042 4.1263 2.5144 2.5144 1.7076 1.7076 0.8856 0.8856 1.4345 1.3162 1.0848 1.0848 0.9222 0.9222 0.8233 0.7763 0.7763 0.6585 0.6585 0.0253 0.4944 0.4944 0.5098 0.4181 0.3830 0.3830 0.1684 0.1738 0.1738 0.1796 0.3499 0.3305 0.3305 0.2177 0.3068 0.2890 0.2681 0.2644 0.2644 0.2465 0.2465 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.92261953 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402739.78236598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10107563 PAW double counting = 61375.89331427 -59754.34165110 entropy T*S EENTRO = -0.00054119 eigenvalues EBANDS = -2439.11909026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79790613 eV energy without entropy = -416.79736494 energy(sigma->0) = -416.79772573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.9180694E-05 (-0.2888401E-07) number of electron 674.0000010 magnetization 0.0033752 augmentation part 200.1698486 magnetization 0.0031352 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.429333 electrons x Angstroem Tr[quadrupol] -14406.192489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005392 eV added-field ion interaction -8.732106 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.91478327 Ewald energy TEWEN = 352739.57809966 -Hartree energ DENC = -402739.86591624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10098497 PAW double counting = 61375.87591730 -59754.32403152 entropy T*S EENTRO = -0.00053869 eigenvalues EBANDS = -2439.02784737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79791531 eV energy without entropy = -416.79737662 energy(sigma->0) = -416.79773575 -------------------------------------------------------------------------------------------------------- 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 -73.7033 2 -73.6933 3 -73.6975 4 -73.6982 5 -73.7071 6 -73.7032 7 -73.7033 8 -73.7074 9 -73.7045 10 -73.6927 11 -73.7012 12 -73.6878 13 -73.7010 14 -73.6890 15 -73.7100 16 -73.7013 17 -74.2135 18 -74.2281 19 -74.2181 20 -74.2154 21 -74.2082 22 -74.2251 23 -74.2178 24 -74.2373 25 -74.2226 26 -74.2137 27 -74.2148 28 -74.2119 29 -74.2207 30 -74.2176 31 -74.2156 32 -74.2315 33 -74.2616 34 -74.2133 35 -74.2439 36 -74.2236 37 -74.2042 38 -74.2065 39 -74.2132 40 -74.2101 41 -74.2270 42 -74.2160 43 -74.2206 44 -74.2219 45 -74.2064 46 -74.2195 47 -74.2318 48 -74.2056 49 -73.8146 50 -73.6634 51 -73.7259 52 -73.6869 53 -73.7331 54 -73.6896 55 -73.7184 56 -73.7063 57 -73.6919 58 -73.7072 59 -73.6981 60 -73.7120 61 -73.7244 62 -73.7341 63 -73.7021 64 -73.7071 65 -40.3946 66 -39.6926 67 -39.4289 68 -39.7348 69 -76.5726 70 -76.0339 71 -77.1361 72 -77.1624 73 -95.2683 E-fermi : -0.0508 XC(G=0): -5.1455 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---------------------------------------- ----------------------------------------------------------------------------- | | | 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) -37.70021 E6 (eV) : -19.9331 E8 (eV) : -17.7671 % 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 388377.64320387628.66274************ -483.46286 -162.42645 35.05629 Hartree398689.27715398079.51525************ -301.70807 -110.00400 74.67540 E(xc) -2990.20553 -2990.69579 -3009.69467 -0.73652 -0.23917 -0.21074 Local ************************805093.33249 762.82809 275.70587 -109.96939 n-local 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-.757E+01 0.161E-02 0.685E-02 0.811E-02 ----------------------------------------------------------------------------------------------- -.522E+02 0.155E+01 -.992E+01 0.199E-12 0.227E-12 -.150E-10 0.522E+02 -.153E+01 0.111E+02 0.689E-02 -.245E-01 -.119E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00387 6.36705 0.01814 0.002633 -0.002851 -0.006578 9.61994 8.76678 0.01325 -0.000593 -0.002105 0.001308 8.23411 6.36727 0.01543 -0.002485 -0.002249 -0.020786 6.84582 8.76802 0.02004 -0.000301 -0.001689 -0.012488 12.38948 3.96483 0.01972 0.005314 -0.004160 -0.008320 11.00599 1.56283 0.02807 0.001188 -0.003549 -0.005843 9.61994 3.96453 0.01915 -0.000027 -0.004225 -0.017011 2.69190 1.56662 0.02334 -0.000034 0.001581 0.002233 15.16080 8.76684 0.02404 0.003255 -0.002489 -0.007618 13.77290 6.36760 0.01438 0.002138 -0.002433 -0.002705 12.38898 8.76539 0.01985 0.002811 -0.004094 0.004441 5.45942 6.36714 0.01125 0.000631 -0.002910 -0.008656 8.23231 1.56154 0.02423 0.001175 -0.001762 -0.004776 6.84794 3.96329 0.01580 -0.002768 -0.000641 -0.013135 5.46119 1.56379 0.02782 0.000247 -0.002449 0.002182 4.07467 3.96361 0.01903 0.001189 0.000788 -0.007459 12.39023 7.16241 2.31737 0.003915 -0.001460 -0.007985 11.00822 4.75978 2.31321 0.004362 0.001394 -0.027743 9.62182 7.16581 2.31102 0.000956 0.001380 -0.020181 13.77732 4.76192 2.30990 0.007395 0.001451 -0.002295 11.00657 9.56194 2.32180 0.001827 0.004049 -0.007168 4.08483 2.36636 2.32965 0.002272 0.007609 -0.004090 8.23836 9.56969 2.31127 -0.000782 0.007504 -0.014763 12.39963 2.36192 2.32287 0.005041 0.008154 -0.003931 8.23578 4.76067 2.30452 -0.003174 0.002469 -0.023160 6.84638 7.16418 2.30347 0.005267 -0.000875 -0.016288 5.46247 4.76033 2.30501 0.005092 0.006480 -0.010229 15.16106 7.16134 2.30998 0.001526 0.000441 -0.012114 9.62158 2.35798 2.31688 -0.002360 0.007036 -0.013021 13.77502 9.56258 2.32359 0.003827 0.000742 -0.010319 6.84804 2.36181 2.32167 0.004634 0.007771 -0.012281 16.54977 9.56182 2.32610 0.003037 0.005018 -0.016554 5.46882 3.16148 4.58591 0.023093 0.018202 0.026600 4.07274 5.55782 4.55292 0.006243 0.006602 0.003685 2.69504 3.15845 4.58451 0.019792 0.011586 0.012714 12.38880 5.55431 4.56997 0.007535 0.005925 -0.013841 6.84675 0.75877 4.58650 0.005974 0.008532 -0.007555 11.00545 7.96140 4.57978 0.004497 0.011300 -0.018456 4.07779 0.76364 4.58444 0.003937 0.005630 -0.010765 13.77789 7.96602 4.57347 0.004021 0.001346 -0.008075 9.62879 5.55832 4.55673 -0.003224 0.011043 -0.024755 8.24318 3.15409 4.56169 -0.022839 0.012304 -0.010645 6.85402 5.56345 4.54229 0.008120 -0.005425 -0.012991 11.01585 3.14662 4.56996 0.001133 0.012869 -0.024316 8.23343 7.98197 4.55181 0.003428 -0.005040 -0.016157 1.30748 0.76269 4.58530 0.003115 0.008504 -0.018061 5.46266 7.96622 4.56977 0.004142 0.008060 -0.033319 9.62259 0.75799 4.58557 -0.003014 0.013201 -0.016539 6.84782 3.95478 6.83365 0.005076 0.028107 0.059131 5.45712 1.54713 6.89046 0.011823 0.015236 -0.006322 4.05471 3.96296 6.86599 0.030722 0.032712 0.038340 8.23602 1.55188 6.87943 0.008151 0.010985 -0.011766 5.46489 6.37536 6.81564 0.005062 0.033830 -0.031199 15.15978 8.76129 6.88695 0.007698 0.008244 -0.013845 13.76257 6.36853 6.84522 0.010664 0.009011 0.008913 12.38987 8.76025 6.88667 0.005910 0.014087 -0.010743 2.68602 1.55366 6.89066 0.011449 0.010635 -0.011699 12.38697 3.95661 6.87928 0.005183 0.012359 -0.019430 11.00564 1.55363 6.89061 0.003722 0.013430 -0.025661 9.64467 3.95506 6.83891 0.027598 0.008191 -0.063440 9.62261 8.76714 6.88033 -0.002744 -0.004597 -0.022766 8.25857 6.39213 6.80667 0.016848 0.029969 -0.017832 6.85153 8.76655 6.87932 0.006067 -0.001329 -0.025121 11.00943 6.36231 6.87793 -0.002902 0.004268 -0.030004 8.22195 3.87959 9.28594 0.707660 -0.404151 -0.130016 8.10822 5.37448 8.79773 -0.284657 -0.496013 0.246513 5.57041 4.81901 9.48786 -0.160502 0.187536 -0.050314 4.67423 6.09245 9.44748 -0.065867 -0.317342 -0.035788 7.60291 4.61488 9.23113 -1.033936 1.073237 -1.425006 4.63775 5.11367 9.35274 0.201221 0.065941 0.201443 8.77349 3.70573 11.08049 -1.286592 0.198962 1.626123 6.53261 4.98369 11.57437 1.369004 -1.021228 0.443439 7.50161 3.89462 11.83976 0.280179 0.339355 -0.213138 ----------------------------------------------------------------------------------- total drift: -0.000345 0.000902 0.011546 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.4981262482 eV energy without entropy= -454.4975875591 energy(sigma->0) = -454.49794669 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 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 7.197 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 7.836 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.836 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 7.840 35 0.366 0.275 7.194 7.834 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.835 38 0.365 0.271 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.836 41 0.367 0.274 7.198 7.839 42 0.366 0.274 7.198 7.839 43 0.367 0.275 7.199 7.841 44 0.366 0.275 7.199 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 7.207 7.782 52 0.375 0.214 7.207 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 7.202 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.203 7.792 60 0.377 0.218 7.215 7.810 61 0.377 0.217 7.200 7.794 62 0.384 0.225 7.220 7.829 63 0.375 0.215 7.203 7.794 64 0.376 0.216 7.203 7.794 65 1.190 0.689 0.381 2.260 66 1.137 0.636 0.331 2.103 67 1.156 0.638 0.344 2.138 68 1.168 0.618 0.344 2.130 69 0.148 0.641 0.000 0.789 70 0.148 0.637 0.000 0.785 71 0.156 0.618 0.000 0.774 72 0.156 0.617 0.000 0.773 73 0.526 0.684 0.097 1.308 -------------------------------------------------- tot 29.48 21.41 462.36 513.24 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): 6516.071 User time (sec): 5952.194 System time (sec): 563.878 Elapsed time (sec): 6520.653 Maximum memory used (kb): 221296. Average memory used (kb): N/A Minor page faults: 215841 Major page faults: 0 Voluntary context switches: 3714