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 2024.10.16 15:27:02 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 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 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 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 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 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 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77 18 2.77 11 2.80 1 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78 44 2.78 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 27 2.77 28 2.77 18 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 31 2.77 42 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 25 2.77 27 2.77 29 2.77 37 2.78 13 2.79 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77 55 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 36 2.77 39 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77 37 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 62 2.77 44 2.77 43 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.77 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.76 35 2.77 48 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 45 2.77 40 2.77 53 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.77 53 2.78 51 2.79 43 2.80 62 2.80 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 52 2.77 64 2.77 49 2.77 62 2.78 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.19 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.550 0.390 0.334- 71 1.11 69 1.40 73 1.86 66 1.93 66 0.464 0.568 0.304- 69 1.00 65 1.93 62 2.19 67 0.245 0.510 0.331- 70 0.98 68 1.56 68 0.100 0.645 0.330- 70 0.97 67 1.56 69 0.434 0.520 0.326- 66 1.00 65 1.40 70 0.151 0.552 0.318- 68 0.97 67 0.98 71 0.596 0.342 0.368- 65 1.11 72 0.348 0.457 0.398- 73 0.468 0.476 0.390- 65 1.86 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 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412170 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412170 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660872570 0.662959140 0.000623740 0.411078980 0.913017260 0.000549620 0.410996650 0.663079740 0.000579710 0.160841720 0.913043190 0.000869330 0.910862630 0.412889830 0.000673590 0.911150180 0.162717260 0.001041800 0.661068350 0.412868820 0.000695030 0.161001820 0.163032870 0.000669990 0.910943420 0.912991230 0.001066300 0.910673030 0.663136400 0.000549720 0.660849400 0.912958420 0.000802200 0.160900560 0.663050560 0.000505260 0.661054940 0.162744120 0.000881710 0.411152730 0.412816290 0.000624640 0.411087340 0.162767490 0.000804760 0.160982560 0.412857610 0.000460480 0.744459810 0.745795250 0.079711840 0.744712300 0.495488510 0.079672120 0.494472710 0.746129380 0.079562720 0.994528210 0.495762510 0.079381880 0.494569340 0.995795820 0.079925520 0.244696010 0.245910640 0.079699890 0.244521700 0.996277570 0.079599800 0.994958880 0.245565830 0.079873500 0.494515100 0.495783570 0.079500300 0.244372450 0.745784830 0.079609660 0.244457130 0.495683880 0.079306000 0.994636890 0.745598210 0.079729880 0.744870290 0.245399650 0.079875450 0.744488410 0.995715530 0.080045020 0.494599790 0.245666060 0.079795520 0.994937740 0.995107040 0.080327550 0.328322590 0.328210980 0.157174280 0.077811710 0.578329220 0.156733730 0.077798710 0.328288660 0.157310730 0.827899960 0.578125580 0.157149930 0.578150850 0.078753030 0.157778900 0.578034360 0.828671370 0.157556650 0.327856070 0.078912930 0.157597030 0.827730780 0.829170500 0.157497920 0.578552660 0.578329600 0.157048920 0.579009210 0.328216810 0.157221930 0.327971450 0.578569330 0.156784580 0.828557120 0.327827910 0.157545940 0.327392530 0.830015960 0.156955180 0.077909320 0.078547320 0.157755620 0.078432920 0.827870870 0.158020080 0.828332380 0.078350050 0.157931900 0.412506890 0.409861350 0.235225880 0.411759670 0.160719340 0.236830420 0.160634750 0.409868210 0.235271170 0.661767510 0.161216690 0.237014110 0.161357560 0.660817290 0.235894240 0.910887970 0.911691760 0.237131150 0.909290630 0.662156490 0.235442420 0.661008680 0.911855750 0.236910240 0.161269100 0.160801730 0.236815820 0.910774150 0.411298270 0.236579550 0.911300680 0.161339440 0.237053600 0.662125700 0.411148880 0.236584310 0.411317790 0.911941190 0.236660010 0.412059430 0.663017940 0.235050540 0.161548590 0.911833990 0.236836930 0.661356320 0.661651980 0.236591140 0.550336960 0.389840830 0.334212260 0.463891350 0.567821650 0.303700670 0.245075160 0.509957450 0.330553640 0.100345210 0.645266200 0.330441080 0.433669940 0.520449700 0.326290410 0.151021580 0.551787370 0.317537940 0.595732040 0.342412080 0.368107500 0.348283260 0.456987730 0.398347640 0.467766950 0.475991550 0.389620840 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) 0.030065516 -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 0.970587 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 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412170 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412170 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 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) 0.66087257 0.66295914 0.00062374 0.41107898 0.91301726 0.00054962 0.41099665 0.66307974 0.00057971 0.16084172 0.91304319 0.00086933 0.91086263 0.41288983 0.00067359 0.91115018 0.16271726 0.00104180 0.66106835 0.41286882 0.00069503 0.16100182 0.16303287 0.00066999 0.91094342 0.91299123 0.00106630 0.91067303 0.66313640 0.00054972 0.66084940 0.91295842 0.00080220 0.16090056 0.66305056 0.00050526 0.66105494 0.16274412 0.00088171 0.41115273 0.41281629 0.00062464 0.41108734 0.16276749 0.00080476 0.16098256 0.41285761 0.00046048 0.74445981 0.74579525 0.07971184 0.74471230 0.49548851 0.07967212 0.49447271 0.74612938 0.07956272 0.99452821 0.49576251 0.07938188 0.49456934 0.99579582 0.07992552 0.24469601 0.24591064 0.07969989 0.24452170 0.99627757 0.07959980 0.99495888 0.24556583 0.07987350 0.49451510 0.49578357 0.07950030 0.24437245 0.74578483 0.07960966 0.24445713 0.49568388 0.07930600 0.99463689 0.74559821 0.07972988 0.74487029 0.24539965 0.07987545 0.74448841 0.99571553 0.08004502 0.49459979 0.24566606 0.07979552 0.99493774 0.99510704 0.08032755 0.32832259 0.32821098 0.15717428 0.07781171 0.57832922 0.15673373 0.07779871 0.32828866 0.15731073 0.82789996 0.57812558 0.15714993 0.57815085 0.07875303 0.15777890 0.57803436 0.82867137 0.15755665 0.32785607 0.07891293 0.15759703 0.82773078 0.82917050 0.15749792 0.57855266 0.57832960 0.15704892 0.57900921 0.32821681 0.15722193 0.32797145 0.57856933 0.15678458 0.82855712 0.32782791 0.15754594 0.32739253 0.83001596 0.15695518 0.07790932 0.07854732 0.15775562 0.07843292 0.82787087 0.15802008 0.82833238 0.07835005 0.15793190 0.41250689 0.40986135 0.23522588 0.41175967 0.16071934 0.23683042 0.16063475 0.40986821 0.23527117 0.66176751 0.16121669 0.23701411 0.16135756 0.66081729 0.23589424 0.91088797 0.91169176 0.23713115 0.90929063 0.66215649 0.23544242 0.66100868 0.91185575 0.23691024 0.16126910 0.16080173 0.23681582 0.91077415 0.41129827 0.23657955 0.91130068 0.16133944 0.23705360 0.66212570 0.41114888 0.23658431 0.41131779 0.91194119 0.23666001 0.41205943 0.66301794 0.23505054 0.16154859 0.91183399 0.23683693 0.66135632 0.66165198 0.23659114 0.55033696 0.38984083 0.33421226 0.46389135 0.56782165 0.30370067 0.24507516 0.50995745 0.33055364 0.10034521 0.64526620 0.33044108 0.43366994 0.52044970 0.32629041 0.15102158 0.55178737 0.31753794 0.59573204 0.34241208 0.36810750 0.34828326 0.45698773 0.39834764 0.46776695 0.47599155 0.38962084 position of ions in cartesian coordinates (Angst): 11.00210762 6.36542626 0.01812115 9.61885579 8.76636838 0.01596779 8.23242709 6.36658421 0.01684197 6.84464433 8.76661735 0.02525613 12.38747565 3.96437670 0.01956941 11.00384478 1.56233568 0.03026680 9.61791525 3.96417497 0.02019230 2.68877532 1.56536602 0.01946483 15.16065801 8.76611845 0.03097859 13.77260270 6.36712823 0.01597069 12.38770902 8.76580343 0.02330585 5.45947527 6.36630403 0.01467902 8.23121304 1.56259358 0.02561580 6.84683484 3.96367060 0.01814730 5.45997708 1.56281797 0.02338022 4.07345251 3.96406734 0.01337805 12.38802866 7.16078018 2.31582123 11.00326532 4.75745092 2.31466727 9.61829918 7.16398834 2.31148893 13.77446796 4.76008175 2.30623510 11.00338371 9.56116973 2.32202915 4.07611304 2.36111994 2.31547405 8.23380136 9.56579527 2.31256620 12.39229020 2.35780924 2.32051784 8.23098990 4.76028395 2.30967548 6.84355289 7.16068013 2.31285266 5.45806984 4.75932678 2.30403060 15.16062437 7.15888829 2.31634534 9.61866207 2.35621365 2.32057450 13.77376609 9.56039883 2.32550091 6.84541517 2.35877160 2.31825234 16.54709936 9.55455639 2.33370909 5.45950022 3.15132965 4.56629197 4.06862915 5.55284901 4.55349292 2.68239791 3.15207549 4.57025617 12.38365288 5.55089375 4.56558454 6.84646344 0.75615008 4.58385763 11.00230607 7.95651826 4.57740074 4.07235692 0.75768536 4.57857387 13.77343194 7.96131067 4.57569449 9.62029555 5.55285266 4.56264995 8.23886976 3.15138562 4.56767631 6.84345594 5.55515444 4.55497024 11.00342636 3.14765158 4.57708958 8.23091910 7.96942839 4.55992658 1.29919582 0.75417495 4.58318129 5.45883788 7.94883223 4.59086450 9.61796687 0.75228085 4.58830265 6.84546772 3.93529864 6.83387922 5.45607732 1.54315258 6.88049498 4.05302479 3.93536450 6.83519500 8.23064600 1.54792790 6.88583161 5.45216196 6.34486121 6.85329669 15.15283970 8.75364155 6.88923191 13.75184409 6.35771959 6.84017023 12.38336234 8.75521610 6.88281394 2.67937041 1.54394365 6.88007081 12.37767195 3.94909528 6.87320660 10.99787549 1.54910649 6.88697889 9.62010359 3.94766090 6.87334489 9.61553832 8.75603646 6.87554415 8.24386744 6.36599083 6.82878517 6.84577819 8.75500717 6.88068411 11.00022473 6.35287552 6.87354332 8.26259304 3.74307089 9.70967233 8.29080691 5.45196020 8.82323704 5.54404669 4.89637498 9.60338059 4.68951753 6.19554686 9.60011045 7.69314120 4.99711670 9.47952348 4.73316618 5.29800647 9.22524311 8.50296484 3.28768202 10.69441081 6.39466951 4.38778429 11.57295982 7.82471981 4.57025016 11.31942523 -------------------------------------------------------------------------------------------------------- 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 4616 (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) : 0.4227414E+04 (-0.2538529E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14392.890703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006157 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847196 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -404276.15292683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93311256 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00094310 eigenvalues EBANDS = 2475.48393333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.41396282 eV energy without entropy = 4227.41490592 energy(sigma->0) = 4227.41427719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4329880E+04 (-0.3925605E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14392.890703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006157 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847196 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -404276.15292683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93311256 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00096089 eigenvalues EBANDS = -1854.39762133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.46568784 eV energy without entropy = -102.46664873 energy(sigma->0) = -102.46600814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3231518E+03 (-0.3025606E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14392.890703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006157 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847196 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -404276.15292683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93311256 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00846414 eigenvalues EBANDS = -2177.55690862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.61747188 eV energy without entropy = -425.62593603 energy(sigma->0) = -425.62029327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.8570723E+01 (-0.8460326E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14392.890703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006157 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847196 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -404276.15292683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93311256 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00557920 eigenvalues EBANDS = -2186.12474667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.18819487 eV energy without entropy = -434.19377407 energy(sigma->0) = -434.19005461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.2914826E+00 (-0.2906936E+00) number of electron 674.0000010 magnetization 69.8035629 augmentation part 188.6216452 magnetization 54.4314692 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14392.890703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98664E+01 rms(broyden)= 0.98660E+01 rms(prec ) = 0.99362E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847196 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -404276.15292683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93311256 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00542875 eigenvalues EBANDS = -2186.41607880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.47967745 eV energy without entropy = -434.48510621 energy(sigma->0) = -434.48148704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9689 total energy-change (2. order) : 0.5580477E+02 (-0.1139673E+02) number of electron 674.0000010 magnetization 66.6566385 augmentation part 198.5891480 magnetization 48.1990284 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.225581 electrons x Angstroem Tr[quadrupol] -14383.337646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001489 eV added-field ion interaction 1.939542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68236E+01 rms(broyden)= 0.68234E+01 rms(prec ) = 0.70732E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0364 1.0364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.59036877 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403535.82578501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.76152977 PAW double counting = 51997.45812783 -50288.76517585 entropy T*S EENTRO = -0.00312235 eigenvalues EBANDS = -2790.53123780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.67490343 eV energy without entropy = -378.67178108 energy(sigma->0) = -378.67386265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10277 total energy-change (2. order) :-0.1819638E+03 (-0.2078393E+02) number of electron 674.0000010 magnetization 64.3542679 augmentation part 191.3570786 magnetization 47.3601279 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -3.263733 electrons x Angstroem Tr[quadrupol] -14402.642481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.311629 eV added-field ion interaction -57.274940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10259E+02 rms(broyden)= 0.10259E+02 rms(prec ) = 0.12484E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8192 1.3440 0.2944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.06574644 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -404300.57322415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.15552972 PAW double counting = 56790.92044503 -55125.54310666 entropy T*S EENTRO = 0.00715337 eigenvalues EBANDS = -2092.31164483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -560.63870988 eV energy without entropy = -560.64586325 energy(sigma->0) = -560.64109433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10292 total energy-change (2. order) : 0.4343423E+02 (-0.1067178E+02) number of electron 674.0000010 magnetization 62.7442884 augmentation part 198.1276529 magnetization 48.6049899 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 3.469934 electrons x Angstroem Tr[quadrupol] -14402.212779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.352250 eV added-field ion interaction 112.658639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88624E+01 rms(broyden)= 0.88616E+01 rms(prec ) = 0.11051E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7275 1.5713 0.4269 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1465.95870385 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403898.82391478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.58608881 PAW double counting = 59518.90932997 -57885.41452655 entropy T*S EENTRO = 0.00904762 eigenvalues EBANDS = -2590.06959896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -517.20447884 eV energy without entropy = -517.21352645 energy(sigma->0) = -517.20749471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10171 total energy-change (2. order) : 0.1212494E+03 (-0.4442019E+01) number of electron 674.0000010 magnetization 60.3385878 augmentation part 201.5112596 magnetization 46.8426346 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -1.045406 electrons x Angstroem Tr[quadrupol] -14389.592774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031973 eV added-field ion interaction -24.583948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41910E+01 rms(broyden)= 0.41898E+01 rms(prec ) = 0.56493E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7819 1.9006 0.7158 0.3728 0.1382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.03639418 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403629.33677380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.21574240 PAW double counting = 60874.59094742 -59256.46311883 entropy T*S EENTRO = -0.00691390 eigenvalues EBANDS = -2587.63175812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.95508944 eV energy without entropy = -395.94817554 energy(sigma->0) = -395.95278481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10548 total energy-change (2. order) :-0.3092889E+02 (-0.4937836E+01) number of electron 674.0000010 magnetization 58.6245452 augmentation part 199.4577631 magnetization 44.4044620 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 1.344675 electrons x Angstroem Tr[quadrupol] -14403.281040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.052898 eV added-field ion interaction 19.585556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58772E+01 rms(broyden)= 0.58770E+01 rms(prec ) = 0.76693E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7335 2.1015 0.7774 0.3307 0.3307 0.1270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.18497294 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403974.96557470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.14035799 PAW double counting = 61454.71380789 -59835.95111931 entropy T*S EENTRO = -0.01009596 eigenvalues EBANDS = -2316.63671907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.88397901 eV energy without entropy = -426.87388305 energy(sigma->0) = -426.88061369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9645 total energy-change (2. order) : 0.4714618E+02 (-0.1181745E+01) number of electron 674.0000010 magnetization 57.9394811 augmentation part 200.5472147 magnetization 43.1901482 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.143191 electrons x Angstroem Tr[quadrupol] -14400.595694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000600 eV added-field ion interaction -0.803925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29933E+01 rms(broyden)= 0.29932E+01 rms(prec ) = 0.34190E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6841 1.8421 0.7866 0.7866 0.2807 0.2807 0.1280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.84779000 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403955.31222496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.42278140 PAW double counting = 61969.83543654 -60355.84833378 entropy T*S EENTRO = 0.01634724 eigenvalues EBANDS = -2266.33999120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.73780355 eV energy without entropy = -379.75415079 energy(sigma->0) = -379.74325263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) : 0.4873430E+01 (-0.6947817E+00) number of electron 674.0000010 magnetization 56.8454379 augmentation part 201.0050731 magnetization 40.0905203 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.107820 electrons x Angstroem Tr[quadrupol] -14396.864270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000340 eV added-field ion interaction -1.003135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22566E+01 rms(broyden)= 0.22565E+01 rms(prec ) = 0.28339E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6480 1.9267 0.7088 0.7088 0.5131 0.2757 0.2757 0.1270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.64883981 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403861.46916269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.79075681 PAW double counting = 61408.97580668 -59786.79774322 entropy T*S EENTRO = -0.00196959 eigenvalues EBANDS = -2365.65129208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.86437306 eV energy without entropy = -374.86240347 energy(sigma->0) = -374.86371653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10286 total energy-change (2. order) :-0.2419840E+01 (-0.2783875E+00) number of electron 674.0000010 magnetization 55.4340609 augmentation part 200.9051649 magnetization 39.4491317 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.000196 electrons x Angstroem Tr[quadrupol] -14395.704539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.001687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15656E+01 rms(broyden)= 0.15655E+01 rms(prec ) = 0.17418E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6364 2.0175 0.7353 0.7353 0.6753 0.2811 0.2811 0.1273 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65400261 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403839.19089070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.10949680 PAW double counting = 61520.72032752 -59898.62705067 entropy T*S EENTRO = -0.00644698 eigenvalues EBANDS = -2387.58404244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.28421265 eV energy without entropy = -377.27776567 energy(sigma->0) = -377.28206365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10300 total energy-change (2. order) :-0.1951786E+01 (-0.1329451E+00) number of electron 674.0000010 magnetization 53.0990802 augmentation part 200.8465363 magnetization 36.6302944 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.162489 electrons x Angstroem Tr[quadrupol] -14395.552796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000772 eV added-field ion interaction -1.397080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11096E+01 rms(broyden)= 0.11095E+01 rms(prec ) = 0.12160E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6398 2.0463 0.7958 0.7958 0.6091 0.6091 0.2801 0.2801 0.1272 0.2146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.25446244 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403843.64379773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.70581983 PAW double counting = 61753.05547076 -60133.05328108 entropy T*S EENTRO = -0.00477167 eigenvalues EBANDS = -2379.19029201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.23599826 eV energy without entropy = -379.23122658 energy(sigma->0) = -379.23440770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10281 total energy-change (2. order) :-0.3791381E+01 (-0.8426597E-01) number of electron 674.0000010 magnetization 50.5250089 augmentation part 200.7711185 magnetization 34.0727616 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.126031 electrons x Angstroem Tr[quadrupol] -14396.007287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000465 eV added-field ion interaction -0.707581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10752E+01 rms(broyden)= 0.10752E+01 rms(prec ) = 0.12583E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6901 2.0800 0.9606 0.9606 0.7307 0.7307 0.5478 0.2778 0.2778 0.1272 0.2079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.94426894 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403866.61067993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.50659277 PAW double counting = 61835.86943392 -60216.33751272 entropy T*S EENTRO = 0.00445097 eigenvalues EBANDS = -2358.04432462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02737947 eV energy without entropy = -383.03183043 energy(sigma->0) = -383.02886312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10771 total energy-change (2. order) :-0.3191263E+01 (-0.1146232E+00) number of electron 674.0000010 magnetization 47.5618625 augmentation part 200.5037181 magnetization 31.9188444 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.026125 electrons x Angstroem Tr[quadrupol] -14396.828163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -0.068727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97221E+00 rms(broyden)= 0.97219E+00 rms(prec ) = 0.10739E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7084 2.1245 1.5218 0.8036 0.8036 0.7011 0.7011 0.2798 0.2798 0.1272 0.2441 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58356810 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403901.46530933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.78600542 PAW double counting = 61835.05811563 -60214.94669709 entropy T*S EENTRO = 0.00598257 eigenvalues EBANDS = -2325.88069878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.21864227 eV energy without entropy = -386.22462484 energy(sigma->0) = -386.22063646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10875 total energy-change (2. order) :-0.3950086E+01 (-0.1010671E+00) number of electron 674.0000010 magnetization 45.4124487 augmentation part 200.2972219 magnetization 30.3283704 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.018344 electrons x Angstroem Tr[quadrupol] -14397.524383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.048258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68905E+00 rms(broyden)= 0.68903E+00 rms(prec ) = 0.74740E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7131 1.9894 1.9894 0.8104 0.8104 0.6624 0.6624 0.4901 0.2791 0.2791 0.1272 0.2547 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70056300 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403930.92051917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.15512301 PAW double counting = 61796.62816085 -60175.75606011 entropy T*S EENTRO = -0.00101756 eigenvalues EBANDS = -2298.61536956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.16872834 eV energy without entropy = -390.16771077 energy(sigma->0) = -390.16838915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10747 total energy-change (2. order) :-0.3079730E+01 (-0.6161841E-01) number of electron 674.0000010 magnetization 41.9944070 augmentation part 200.2705605 magnetization 27.5761105 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.028208 electrons x Angstroem Tr[quadrupol] -14397.523780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -1.084154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64890E+00 rms(broyden)= 0.64889E+00 rms(prec ) = 0.71971E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7382 2.1797 2.1797 0.8622 0.8622 0.7146 0.7146 0.6349 0.1272 0.2777 0.2777 0.3310 0.2313 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.56813778 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403933.70400167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.08169183 PAW double counting = 61707.76156548 -60086.06850279 entropy T*S EENTRO = -0.00629353 eigenvalues EBANDS = -2296.52144691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.24845862 eV energy without entropy = -393.24216509 energy(sigma->0) = -393.24636078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11867 total energy-change (2. order) :-0.4392464E+01 (-0.1343074E+00) number of electron 674.0000010 magnetization 39.9672277 augmentation part 200.2734816 magnetization 27.1675330 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.055851 electrons x Angstroem Tr[quadrupol] -14397.865465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction -2.979768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61820E+00 rms(broyden)= 0.61818E+00 rms(prec ) = 0.65811E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7174 2.2022 2.2022 0.9259 0.9259 0.7277 0.7277 0.5586 0.4401 0.2777 0.2777 0.1272 0.2303 0.2201 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.67245611 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403937.64064934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.16493894 PAW double counting = 61573.57494520 -59950.68341791 entropy T*S EENTRO = -0.02209004 eigenvalues EBANDS = -2293.34749709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.64092294 eV energy without entropy = -397.61883289 energy(sigma->0) = -397.63355959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11044 total energy-change (2. order) :-0.1859518E+01 (-0.4356514E-01) number of electron 674.0000010 magnetization 38.4744263 augmentation part 200.2666826 magnetization 26.5911355 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.041371 electrons x Angstroem Tr[quadrupol] -14398.266666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction -2.330701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54903E+00 rms(broyden)= 0.54903E+00 rms(prec ) = 0.56758E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7136 2.1850 2.1850 1.0194 1.0194 0.7357 0.7357 0.5454 0.5454 0.1272 0.2798 0.2798 0.3402 0.2870 0.2046 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.32156438 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403943.41775958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.88183926 PAW double counting = 61529.39657140 -59906.11046511 entropy T*S EENTRO = -0.02092015 eigenvalues EBANDS = -2289.19166205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.50044065 eV energy without entropy = -399.47952050 energy(sigma->0) = -399.49346726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.1171814E+01 (-0.2014229E-01) number of electron 674.0000010 magnetization 29.7659188 augmentation part 200.2417972 magnetization 18.4672998 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.033771 electrons x Angstroem Tr[quadrupol] -14398.589509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction -1.902503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51101E+00 rms(broyden)= 0.51101E+00 rms(prec ) = 0.52686E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8997 4.2167 2.2953 1.3432 1.3432 0.7080 0.7080 0.8400 0.6358 0.6358 0.1272 0.2787 0.2787 0.3298 0.2456 0.2044 0.2046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.74977864 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403949.22947819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.02264294 PAW double counting = 61517.40446222 -59894.03016274 entropy T*S EENTRO = -0.01785780 eigenvalues EBANDS = -2284.21203086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.67225459 eV energy without entropy = -400.65439679 energy(sigma->0) = -400.66630199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14382 total energy-change (2. order) :-0.5581761E+01 (-0.3920699E+00) number of electron 674.0000010 magnetization 22.7523054 augmentation part 200.0570434 magnetization 14.4138758 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.147228 electrons x Angstroem Tr[quadrupol] -14399.383470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000634 eV added-field ion interaction -7.415710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65458E+00 rms(broyden)= 0.65457E+00 rms(prec ) = 0.74159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0595 7.2204 2.2754 1.4274 1.4274 0.8940 0.7243 0.7243 0.6377 0.6377 0.3941 0.2787 0.2787 0.1272 0.3099 0.2458 0.2045 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.23597143 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403966.88751816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.39967492 PAW double counting = 61347.56602657 -59722.78313505 entropy T*S EENTRO = -0.01311409 eigenvalues EBANDS = -2264.41231203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.25401522 eV energy without entropy = -406.24090113 energy(sigma->0) = -406.24964385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13942 total energy-change (2. order) :-0.2412689E+01 (-0.2045307E+00) number of electron 674.0000010 magnetization 19.3117841 augmentation part 199.9056818 magnetization 13.7912924 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.223934 electrons x Angstroem Tr[quadrupol] -14400.062487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001467 eV added-field ion interaction -9.274897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74941E+00 rms(broyden)= 0.74940E+00 rms(prec ) = 0.85712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0960 8.5382 2.2852 1.5008 1.5008 0.8576 0.7319 0.7319 0.6533 0.6533 0.1272 0.2787 0.2787 0.3691 0.3232 0.2522 0.2382 0.2040 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.37595102 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403973.08702862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.92628034 PAW double counting = 61201.24786516 -59575.32594443 entropy T*S EENTRO = -0.02407214 eigenvalues EBANDS = -2258.42014639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.66670386 eV energy without entropy = -408.64263172 energy(sigma->0) = -408.65867981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11755 total energy-change (2. order) :-0.8028266E+00 (-0.3367389E-01) number of electron 674.0000010 magnetization 17.4323047 augmentation part 199.8566762 magnetization 13.4363241 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.243482 electrons x Angstroem Tr[quadrupol] -14400.576990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001734 eV added-field ion interaction -8.631621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65800E+00 rms(broyden)= 0.65799E+00 rms(prec ) = 0.72167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0934 9.2132 2.2858 1.5594 1.5594 0.7353 0.7353 0.8226 0.6791 0.6791 0.1272 0.3135 0.3135 0.2789 0.2789 0.3247 0.2444 0.2044 0.2044 0.2153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.01895931 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403972.34069832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.12875897 PAW double counting = 61153.39175169 -59527.32084545 entropy T*S EENTRO = -0.03110262 eigenvalues EBANDS = -2259.95674527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.46953049 eV energy without entropy = -409.43842787 energy(sigma->0) = -409.45916295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10740 total energy-change (2. order) :-0.9879993E+00 (-0.9418267E-02) number of electron 674.0000010 magnetization 15.7706560 augmentation part 199.8487120 magnetization 12.6752347 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.260282 electrons x Angstroem Tr[quadrupol] -14400.738943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001982 eV added-field ion interaction -8.450599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63127E+00 rms(broyden)= 0.63127E+00 rms(prec ) = 0.68188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0894 9.7140 2.2852 1.6128 1.6128 0.7379 0.7379 0.8154 0.6945 0.6945 0.3756 0.3756 0.2787 0.2787 0.3459 0.1272 0.2855 0.2461 0.2044 0.2044 0.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.19973405 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403968.36774975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.08893546 PAW double counting = 61136.11724163 -59510.16226392 entropy T*S EENTRO = -0.02753959 eigenvalues EBANDS = -2263.94627891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.45752983 eV energy without entropy = -410.42999024 energy(sigma->0) = -410.44834997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10765 total energy-change (2. order) :-0.6908860E+00 (-0.6199944E-02) number of electron 674.0000010 magnetization 12.0995735 augmentation part 199.8579871 magnetization 9.7058132 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.281600 electrons x Angstroem Tr[quadrupol] -14400.724058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002320 eV added-field ion interaction -9.142743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62819E+00 rms(broyden)= 0.62819E+00 rms(prec ) = 0.68359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1365 10.7269 2.2661 1.7078 1.7078 0.8431 0.7425 0.7425 0.6411 0.6411 0.6784 0.6784 0.4103 0.2788 0.2788 0.1272 0.3173 0.2619 0.2443 0.2039 0.2039 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.50725233 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403962.36346000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.35247800 PAW double counting = 61122.13576624 -59496.34176847 entropy T*S EENTRO = -0.01951903 eigenvalues EBANDS = -2269.05955612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.14841583 eV energy without entropy = -411.12889681 energy(sigma->0) = -411.14190949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11731 total energy-change (2. order) :-0.3952286E+00 (-0.1217631E-01) number of electron 674.0000010 magnetization 5.0150757 augmentation part 199.8932354 magnetization 3.5827803 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.295190 electrons x Angstroem Tr[quadrupol] -14400.680707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002549 eV added-field ion interaction -7.822484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55237E+00 rms(broyden)= 0.55237E+00 rms(prec ) = 0.60050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2651 13.1437 2.1069 2.1069 2.0671 0.9113 0.9113 0.8950 0.7291 0.7291 0.6528 0.6528 0.4310 0.4310 0.2788 0.2788 0.1272 0.3138 0.2519 0.2433 0.2040 0.2040 0.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.82728180 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403949.36499945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.80084362 PAW double counting = 61106.85944275 -59481.50527619 entropy T*S EENTRO = 0.00491282 eigenvalues EBANDS = -2282.80624100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.54364444 eV energy without entropy = -411.54855726 energy(sigma->0) = -411.54528204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12921 total energy-change (2. order) :-0.1790951E+00 (-0.1987865E-01) number of electron 674.0000010 magnetization 4.7093994 augmentation part 200.0159706 magnetization 4.3313442 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.234901 electrons x Angstroem Tr[quadrupol] -14400.497231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001614 eV added-field ion interaction -4.122250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39181E+00 rms(broyden)= 0.39180E+00 rms(prec ) = 0.43766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2838 14.1653 2.2920 2.2920 1.9698 0.8686 0.8423 0.8423 0.7404 0.7404 0.7173 0.7173 0.4878 0.4878 0.2788 0.2788 0.1272 0.3260 0.3063 0.2445 0.2340 0.2039 0.2039 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.52845073 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403916.33505861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.04073403 PAW double counting = 61165.36249585 -59541.88078206 entropy T*S EENTRO = 0.00181305 eigenvalues EBANDS = -2317.08078369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.72273950 eV energy without entropy = -411.72455255 energy(sigma->0) = -411.72334385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10979 total energy-change (2. order) :-0.9160098E+00 (-0.5742957E-02) number of electron 674.0000010 magnetization 5.3025445 augmentation part 200.0280087 magnetization 4.9245877 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.216393 electrons x Angstroem Tr[quadrupol] -14400.238505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001370 eV added-field ion interaction -2.506182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34633E+00 rms(broyden)= 0.34633E+00 rms(prec ) = 0.39156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2928 15.1014 2.3139 2.3139 1.9716 0.8771 0.8771 0.8083 0.8083 0.7612 0.7612 0.7250 0.5347 0.5347 0.3742 0.2788 0.2788 0.1272 0.3134 0.2471 0.2471 0.2060 0.2024 0.2024 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.14476345 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403901.48825054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00401192 PAW double counting = 61220.24826893 -59597.58780133 entropy T*S EENTRO = 0.00194935 eigenvalues EBANDS = -2332.60208226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.63874928 eV energy without entropy = -412.64069863 energy(sigma->0) = -412.63939907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10728 total energy-change (2. order) :-0.8491711E+00 (-0.4538683E-02) number of electron 674.0000010 magnetization 2.6134985 augmentation part 200.0350577 magnetization 2.0138207 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.217266 electrons x Angstroem Tr[quadrupol] -14399.708211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001381 eV added-field ion interaction -3.812782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25336E+00 rms(broyden)= 0.25336E+00 rms(prec ) = 0.27415E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5076 20.2540 2.3228 2.3228 1.9495 1.2940 1.2940 0.9329 0.9329 0.7264 0.7264 0.6502 0.5974 0.5974 0.5253 0.2788 0.2788 0.3471 0.1272 0.3078 0.2468 0.2390 0.2039 0.2039 0.1612 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.83815178 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403889.57743708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.09360397 PAW double counting = 61239.07680336 -59616.67417772 entropy T*S EENTRO = 0.00242418 eigenvalues EBANDS = -2342.88768012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.48792042 eV energy without entropy = -413.49034460 energy(sigma->0) = -413.48872848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11976 total energy-change (2. order) :-0.9096850E+00 (-0.1180188E-01) number of electron 674.0000010 magnetization 2.0795912 augmentation part 200.1500903 magnetization 1.9091193 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.195366 electrons x Angstroem Tr[quadrupol] -14398.871035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001117 eV added-field ion interaction -1.096854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21777E+00 rms(broyden)= 0.21777E+00 rms(prec ) = 0.24940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5613 22.1219 2.5127 2.5127 1.6788 1.5663 1.5663 0.9181 0.9181 0.7284 0.7284 0.6558 0.6081 0.6081 0.5631 0.3739 0.2788 0.2788 0.1272 0.3136 0.3136 0.2458 0.2382 0.2040 0.2040 0.1613 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.55434420 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403847.71079169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.82315045 PAW double counting = 61239.55178376 -59617.81932851 entropy T*S EENTRO = 0.00001889 eigenvalues EBANDS = -2386.43717377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.39760546 eV energy without entropy = -414.39762435 energy(sigma->0) = -414.39761176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10738 total energy-change (2. order) :-0.5860582E+00 (-0.3735915E-02) number of electron 674.0000010 magnetization 2.8630380 augmentation part 200.1708072 magnetization 2.7418256 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.172110 electrons x Angstroem Tr[quadrupol] -14398.251470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000867 eV added-field ion interaction -1.479804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17170E+00 rms(broyden)= 0.17170E+00 rms(prec ) = 0.21493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5266 21.8893 2.7562 2.7562 1.6327 1.6327 1.4806 0.8850 0.8850 0.7330 0.7330 0.6441 0.6441 0.6665 0.5361 0.4709 0.2788 0.2788 0.3607 0.1272 0.3231 0.2847 0.2472 0.2365 0.2040 0.2040 0.1613 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.17164461 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403827.07460746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09815042 PAW double counting = 61270.16027463 -59648.80556322 entropy T*S EENTRO = -0.00125669 eigenvalues EBANDS = -2406.17269713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98366364 eV energy without entropy = -414.98240695 energy(sigma->0) = -414.98324474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10447 total energy-change (2. order) :-0.2964028E+00 (-0.1624802E-02) number of electron 674.0000010 magnetization 3.0803573 augmentation part 200.1570395 magnetization 2.7745629 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.160263 electrons x Angstroem Tr[quadrupol] -14397.830957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000751 eV added-field ion interaction -0.899775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14284E+00 rms(broyden)= 0.14284E+00 rms(prec ) = 0.16685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5035 22.0927 2.8628 2.8628 1.7241 1.7241 1.2919 0.8619 0.8619 0.7422 0.7422 0.7231 0.7231 0.6030 0.5611 0.5611 0.3988 0.2788 0.2788 0.3301 0.1272 0.2988 0.2488 0.2381 0.2040 0.2040 0.2234 0.1613 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.75178917 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403818.45072613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81484777 PAW double counting = 61296.86049242 -59675.59228950 entropy T*S EENTRO = -0.00033149 eigenvalues EBANDS = -2415.30423994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.28006649 eV energy without entropy = -415.27973499 energy(sigma->0) = -415.27995599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10574 total energy-change (2. order) :-0.1248188E+00 (-0.1045848E-02) number of electron 674.0000010 magnetization 2.3687503 augmentation part 200.1562931 magnetization 2.0024986 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.123674 electrons x Angstroem Tr[quadrupol] -14397.168278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000447 eV added-field ion interaction -5.122313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13212E+00 rms(broyden)= 0.13212E+00 rms(prec ) = 0.14926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5086 22.9434 2.8662 2.8662 1.8415 1.8415 1.1397 0.9134 0.9134 0.8781 0.8781 0.7371 0.7371 0.5610 0.5610 0.5348 0.5035 0.2788 0.2788 0.3491 0.1272 0.3034 0.2949 0.2457 0.2385 0.2040 0.2040 0.1613 0.1668 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.52955429 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403806.49859625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66972897 PAW double counting = 61313.72172531 -59692.53779972 entropy T*S EENTRO = -0.00030776 eigenvalues EBANDS = -2422.92958133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40488527 eV energy without entropy = -415.40457751 energy(sigma->0) = -415.40478268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10841 total energy-change (2. order) :-0.4082979E-01 (-0.9989958E-03) number of electron 674.0000010 magnetization 1.3943275 augmentation part 200.1775522 magnetization 1.1475966 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.091551 electrons x Angstroem Tr[quadrupol] -14396.416643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000245 eV added-field ion interaction -4.884499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10224E+00 rms(broyden)= 0.10223E+00 rms(prec ) = 0.11106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5099 23.6762 2.8670 2.8670 1.8639 1.8639 1.1779 0.9599 0.9599 0.9795 0.9795 0.7308 0.7308 0.5717 0.5717 0.5466 0.5466 0.3979 0.2788 0.2788 0.3460 0.1272 0.3140 0.2712 0.2468 0.2371 0.2040 0.2040 0.1613 0.1665 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.76757110 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403785.16515568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54064912 PAW double counting = 61321.00945414 -59699.94468846 entropy T*S EENTRO = -0.00189474 eigenvalues EBANDS = -2444.29204174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44571505 eV energy without entropy = -415.44382031 energy(sigma->0) = -415.44508347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10757 total energy-change (2. order) :-0.8945010E-01 (-0.7414512E-03) number of electron 674.0000010 magnetization 1.2195868 augmentation part 200.1987401 magnetization 1.1538500 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.071996 electrons x Angstroem Tr[quadrupol] -14395.861315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000152 eV added-field ion interaction -4.270766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79633E-01 rms(broyden)= 0.79631E-01 rms(prec ) = 0.85538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4889 23.8067 2.9363 2.9363 1.8216 1.8216 1.2512 1.0439 1.0439 0.9724 0.9724 0.7282 0.7282 0.5870 0.5870 0.5426 0.5426 0.4963 0.3805 0.2788 0.2788 0.1272 0.3237 0.2955 0.2638 0.2458 0.2373 0.2040 0.2040 0.1613 0.1666 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.38139732 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403767.28693677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37525169 PAW double counting = 61317.13303261 -59696.07424872 entropy T*S EENTRO = -0.00281451 eigenvalues EBANDS = -2462.70123797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53516516 eV energy without entropy = -415.53235065 energy(sigma->0) = -415.53422699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10342 total energy-change (2. order) :-0.6173919E-01 (-0.2008828E-03) number of electron 674.0000010 magnetization 1.2844686 augmentation part 200.1969141 magnetization 1.2418471 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.063245 electrons x Angstroem Tr[quadrupol] -14395.595703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000117 eV added-field ion interaction -3.940359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69178E-01 rms(broyden)= 0.69178E-01 rms(prec ) = 0.73959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4813 23.8652 3.0234 3.0234 1.8327 1.8327 1.1872 1.1545 1.1545 0.9972 0.9972 0.7333 0.7333 0.6817 0.6817 0.5872 0.5872 0.5428 0.4900 0.2788 0.2788 0.3527 0.1272 0.3128 0.3018 0.2555 0.2469 0.2368 0.2040 0.2040 0.1613 0.1665 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.71183879 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403760.22595736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30923102 PAW double counting = 61317.88732928 -59696.74302447 entropy T*S EENTRO = -0.00276977 eigenvalues EBANDS = -2470.17394304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.59690434 eV energy without entropy = -415.59413457 energy(sigma->0) = -415.59598108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10756 total energy-change (2. order) :-0.2303852E-01 (-0.2377538E-03) number of electron 674.0000010 magnetization 1.0187211 augmentation part 200.1880105 magnetization 0.9397893 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.055452 electrons x Angstroem Tr[quadrupol] -14395.203708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction -3.289428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61075E-01 rms(broyden)= 0.61074E-01 rms(prec ) = 0.64957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4796 24.0545 3.0217 3.0217 1.9391 1.9391 1.4361 1.4361 0.9697 0.9697 1.0503 0.7347 0.7347 0.8048 0.8048 0.5879 0.5879 0.5454 0.5454 0.2788 0.2788 0.3729 0.1272 0.3426 0.3146 0.2874 0.2514 0.2463 0.2370 0.2040 0.2040 0.1613 0.1666 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.36279707 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403750.30106911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30020860 PAW double counting = 61322.24508162 -59700.96095549 entropy T*S EENTRO = -0.00232421 eigenvalues EBANDS = -2480.90407254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61994286 eV energy without entropy = -415.61761866 energy(sigma->0) = -415.61916813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11324 total energy-change (2. order) :-0.6083652E-01 (-0.3160493E-03) number of electron 674.0000010 magnetization 0.7466359 augmentation part 200.1884964 magnetization 0.6861645 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.041316 electrons x Angstroem Tr[quadrupol] -14394.694010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction -2.327610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51688E-01 rms(broyden)= 0.51687E-01 rms(prec ) = 0.55347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 24.1679 2.9041 2.9041 2.0034 2.0034 1.9031 1.4231 0.9575 0.9575 0.9830 0.9830 0.7341 0.7341 0.8379 0.5861 0.5861 0.5821 0.5821 0.4613 0.1272 0.2788 0.2788 0.3634 0.3193 0.3034 0.2040 0.2040 0.2684 0.2369 0.2456 0.2456 0.1613 0.1666 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.32465519 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403735.33207856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23093946 PAW double counting = 61318.07395264 -59696.60432165 entropy T*S EENTRO = -0.00217756 eigenvalues EBANDS = -2497.01214009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68077938 eV energy without entropy = -415.67860182 energy(sigma->0) = -415.68005353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.7467105E-01 (-0.2389157E-03) number of electron 674.0000010 magnetization 0.4032147 augmentation part 200.1907308 magnetization 0.3754861 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.037967 electrons x Angstroem Tr[quadrupol] -14394.403044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction -2.025662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48291E-01 rms(broyden)= 0.48290E-01 rms(prec ) = 0.51877E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4843 24.2724 3.4891 2.8312 2.8312 2.0895 2.0895 1.1670 1.1670 1.1166 0.9572 0.9572 0.7334 0.7334 0.7162 0.6478 0.6478 0.5942 0.5942 0.5151 0.3688 0.2788 0.2788 0.1272 0.3294 0.3110 0.2859 0.2508 0.2466 0.2370 0.2040 0.2040 0.1613 0.1666 0.1700 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.62661050 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403726.47721915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14979504 PAW double counting = 61312.04154751 -59690.45680430 entropy T*S EENTRO = -0.00182285 eigenvalues EBANDS = -2506.27794839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75545043 eV energy without entropy = -415.75362758 energy(sigma->0) = -415.75484281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12071 total energy-change (2. order) :-0.8712173E-01 (-0.4766107E-03) number of electron 674.0000010 magnetization 0.2682536 augmentation part 200.1913024 magnetization 0.2753798 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.037482 electrons x Angstroem Tr[quadrupol] -14393.972107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction -1.887946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35611E-01 rms(broyden)= 0.35609E-01 rms(prec ) = 0.37328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4930 24.2761 4.6841 2.7434 2.7434 2.1441 2.1441 1.2245 1.2245 1.1801 0.9659 0.9659 0.7335 0.7335 0.6848 0.6848 0.5847 0.5847 0.6256 0.6256 0.4260 0.2788 0.2788 0.3653 0.1272 0.3239 0.3072 0.2807 0.2472 0.2484 0.2370 0.2040 0.2040 0.1613 0.1666 0.1700 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.76432850 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403714.28233141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06284569 PAW double counting = 61303.61310432 -59681.85755436 entropy T*S EENTRO = -0.00130112 eigenvalues EBANDS = -2518.78205499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84257215 eV energy without entropy = -415.84127104 energy(sigma->0) = -415.84213845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12180 total energy-change (2. order) :-0.8249716E-01 (-0.5516453E-03) number of electron 674.0000010 magnetization 0.0738578 augmentation part 200.1869690 magnetization 0.0752322 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.045544 electrons x Angstroem Tr[quadrupol] -14393.602915 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction -2.022247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39404E-01 rms(broyden)= 0.39403E-01 rms(prec ) = 0.48107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5274 24.3616 6.5799 2.6195 2.6195 2.3994 1.8682 1.8682 0.9747 0.9747 1.0052 1.0052 0.7338 0.7338 0.8273 0.8273 0.6712 0.6712 0.5872 0.5872 0.4968 0.2788 0.2788 0.1272 0.3641 0.3517 0.3132 0.3036 0.2771 0.2470 0.2484 0.2370 0.2040 0.2040 0.1613 0.1666 0.1700 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.63000745 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403704.49257903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98523318 PAW double counting = 61304.45018541 -59682.62540963 entropy T*S EENTRO = -0.00129491 eigenvalues EBANDS = -2528.51160299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92506931 eV energy without entropy = -415.92377441 energy(sigma->0) = -415.92463768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12106 total energy-change (2. order) :-0.1129521E+00 (-0.5619053E-03) number of electron 674.0000010 magnetization -0.0215384 augmentation part 200.1874990 magnetization -0.0006036 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.055505 electrons x Angstroem Tr[quadrupol] -14393.418482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction -2.298903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28532E-01 rms(broyden)= 0.28531E-01 rms(prec ) = 0.33500E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5413 24.4062 7.6309 2.7906 2.7906 2.4176 1.8738 1.8738 1.1013 1.1013 0.9633 0.9633 0.7336 0.7336 0.8206 0.8206 0.6598 0.6598 0.5941 0.5941 0.5375 0.4307 0.3720 0.2788 0.2788 0.1272 0.3243 0.3192 0.2972 0.2708 0.2474 0.2474 0.2369 0.2040 0.2040 0.1613 0.1700 0.1666 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.35332241 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403699.01745089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85098843 PAW double counting = 61310.18386520 -59688.44251299 entropy T*S EENTRO = -0.00119993 eigenvalues EBANDS = -2533.60542485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03802142 eV energy without entropy = -416.03682149 energy(sigma->0) = -416.03762144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11532 total energy-change (2. order) :-0.7030186E-01 (-0.2747579E-03) number of electron 674.0000010 magnetization -0.0158127 augmentation part 200.1896517 magnetization 0.0172650 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.066277 electrons x Angstroem Tr[quadrupol] -14393.388627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction -2.547299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20208E-01 rms(broyden)= 0.20208E-01 rms(prec ) = 0.22538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5456 24.3983 8.3064 2.8972 2.8972 2.3867 1.9461 1.9461 1.2028 1.2028 0.9662 0.9662 0.7334 0.7334 0.8392 0.8392 0.6571 0.6459 0.6459 0.5884 0.5884 0.4974 0.2788 0.2788 0.3694 0.3694 0.1272 0.3199 0.3064 0.2827 0.2040 0.2040 0.2590 0.2369 0.2469 0.2469 0.1613 0.1700 0.1666 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.10488766 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403697.52785096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76476866 PAW double counting = 61312.22265797 -59690.55897463 entropy T*S EENTRO = -0.00137279 eigenvalues EBANDS = -2534.75283041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10832328 eV energy without entropy = -416.10695049 energy(sigma->0) = -416.10786569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11519 total energy-change (2. order) :-0.4814415E-01 (-0.2002752E-03) number of electron 674.0000010 magnetization -0.0174400 augmentation part 200.1902253 magnetization 0.0108296 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.079314 electrons x Angstroem Tr[quadrupol] -14393.411895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction -3.048390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13573E-01 rms(broyden)= 0.13572E-01 rms(prec ) = 0.15120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5622 24.4026 9.2302 3.0059 3.0059 2.3020 2.0260 2.0260 1.3334 1.3334 0.9735 0.9735 0.9044 0.9044 0.7335 0.7335 0.6977 0.6712 0.6712 0.5864 0.5864 0.5403 0.4889 0.3767 0.2788 0.2788 0.1272 0.3442 0.3154 0.3077 0.2789 0.2040 0.2040 0.2368 0.2498 0.2456 0.2446 0.1613 0.1700 0.1666 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.60374135 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403698.30621467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71278840 PAW double counting = 61311.43898284 -59689.82697909 entropy T*S EENTRO = -0.00148395 eigenvalues EBANDS = -2533.41769353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15646744 eV energy without entropy = -416.15498349 energy(sigma->0) = -416.15597279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11424 total energy-change (2. order) :-0.4685253E-01 (-0.1410685E-03) number of electron 674.0000010 magnetization -0.0844457 augmentation part 200.1889450 magnetization -0.0611859 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.092762 electrons x Angstroem Tr[quadrupol] -14393.440016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction -3.288463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11905E-01 rms(broyden)= 0.11905E-01 rms(prec ) = 0.14793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5806 24.4963 10.3715 3.1636 3.1636 2.1329 2.0778 2.0778 1.6044 1.2219 0.9735 0.9735 0.9567 0.9567 0.7335 0.7335 0.7238 0.7238 0.7331 0.5873 0.5873 0.5721 0.5165 0.2788 0.2788 0.3854 0.3763 0.1272 0.3320 0.3127 0.3061 0.2785 0.2040 0.2040 0.2491 0.2468 0.2368 0.2413 0.1613 0.1700 0.1666 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.36360003 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403698.95686296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66872136 PAW double counting = 61308.91797988 -59687.31442576 entropy T*S EENTRO = -0.00164785 eigenvalues EBANDS = -2532.52107588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20331997 eV energy without entropy = -416.20167212 energy(sigma->0) = -416.20277069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11231 total energy-change (2. order) :-0.3831859E-01 (-0.8890873E-04) number of electron 674.0000010 magnetization -0.0901085 augmentation part 200.1878533 magnetization -0.0596105 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.102845 electrons x Angstroem Tr[quadrupol] -14393.461358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000309 eV added-field ion interaction -3.645916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88562E-02 rms(broyden)= 0.88558E-02 rms(prec ) = 0.10038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5909 24.5595 11.0773 3.3042 3.3042 2.1461 2.1461 1.8840 1.8840 0.9754 0.9754 1.0650 1.0650 0.9706 0.9706 0.7335 0.7335 0.7135 0.6751 0.6751 0.5878 0.5878 0.6122 0.4829 0.2788 0.2788 0.1272 0.3746 0.3663 0.3259 0.3099 0.3040 0.2771 0.2040 0.2040 0.2491 0.2467 0.2368 0.2402 0.1613 0.1700 0.1666 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.00609016 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403699.65788421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63210891 PAW double counting = 61305.76875110 -59684.15237574 entropy T*S EENTRO = -0.00166808 eigenvalues EBANDS = -2531.47705191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24163856 eV energy without entropy = -416.23997048 energy(sigma->0) = -416.24108253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10074 total energy-change (2. order) :-0.1181278E-01 (-0.2089295E-04) number of electron 674.0000010 magnetization -0.0663273 augmentation part 200.1869296 magnetization -0.0379592 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.109162 electrons x Angstroem Tr[quadrupol] -14393.509560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000349 eV added-field ion interaction -3.544187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69034E-02 rms(broyden)= 0.69032E-02 rms(prec ) = 0.75652E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5844 24.5545 11.4262 3.3789 3.3789 2.2322 2.2322 1.8889 1.8889 1.1307 1.1307 0.9732 0.9732 1.0223 1.0223 0.7335 0.7335 0.7735 0.6782 0.6782 0.5879 0.5879 0.5994 0.4777 0.2788 0.2788 0.3958 0.3792 0.1272 0.3363 0.3223 0.3077 0.2977 0.2771 0.2040 0.2040 0.2491 0.2468 0.2368 0.2404 0.1613 0.1700 0.1666 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.10777947 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403700.71229273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62544925 PAW double counting = 61303.97284911 -59682.33842763 entropy T*S EENTRO = -0.00162338 eigenvalues EBANDS = -2530.54757663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25345134 eV energy without entropy = -416.25182796 energy(sigma->0) = -416.25291022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9460 total energy-change (2. order) :-0.5952210E-02 (-0.1063142E-04) number of electron 674.0000010 magnetization -0.0388685 augmentation part 200.1861483 magnetization -0.0179628 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.113824 electrons x Angstroem Tr[quadrupol] -14393.554996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000379 eV added-field ion interaction -3.355930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45333E-02 rms(broyden)= 0.45331E-02 rms(prec ) = 0.49846E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5775 24.5042 11.6659 3.4120 3.4120 2.3440 2.3440 1.8610 1.8610 1.4348 1.1216 1.1216 0.9695 0.9695 0.7335 0.7335 0.8541 0.8541 0.6968 0.6968 0.5874 0.5874 0.6113 0.5314 0.5314 0.1272 0.2788 0.2788 0.3791 0.3668 0.3294 0.3133 0.3049 0.2040 0.2040 0.2786 0.2694 0.2489 0.2468 0.2368 0.2399 0.1613 0.1700 0.1666 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.29600653 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403701.75341155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62584600 PAW double counting = 61303.00665260 -59681.35623403 entropy T*S EENTRO = -0.00157340 eigenvalues EBANDS = -2529.71708091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25940355 eV energy without entropy = -416.25783016 energy(sigma->0) = -416.25887909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8452 total energy-change (2. order) :-0.3172938E-02 (-0.4864270E-05) number of electron 674.0000010 magnetization -0.0162149 augmentation part 200.1858715 magnetization -0.0025820 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.116373 electrons x Angstroem Tr[quadrupol] -14393.588476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000396 eV added-field ion interaction -3.083875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31631E-02 rms(broyden)= 0.31628E-02 rms(prec ) = 0.34884E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5985 24.5214 11.7595 2.9255 2.6726 2.0969 2.0969 1.6807 1.6807 1.2285 0.9783 0.9783 1.0207 1.0207 0.7223 0.6485 0.6485 0.5476 0.5476 0.5641 0.4604 0.4439 0.3742 0.3629 0.1612 0.1712 0.1670 0.1682 0.2072 0.2072 0.3325 0.3150 0.3001 0.2803 0.2046 0.2174 0.2567 0.2494 0.2400 0.2400 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.56804375 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403702.41972340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62668157 PAW double counting = 61303.21535683 -59681.56146854 entropy T*S EENTRO = -0.00157078 eigenvalues EBANDS = -2529.33028714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26257649 eV energy without entropy = -416.26100572 energy(sigma->0) = -416.26205290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7888 total energy-change (2. order) :-0.1979851E-02 (-0.3577455E-05) number of electron 674.0000010 magnetization -0.0162559 augmentation part 200.1855833 magnetization -0.0092639 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.117956 electrons x Angstroem Tr[quadrupol] -14393.632602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000407 eV added-field ion interaction -2.421927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21180E-02 rms(broyden)= 0.21177E-02 rms(prec ) = 0.22553E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5900 24.5211 11.8355 3.2504 2.6532 2.0860 2.0860 1.7151 1.7151 1.3682 0.9855 0.9855 1.0138 1.0138 0.8857 0.5814 0.5814 0.6261 0.6261 0.5980 0.5980 0.4476 0.3770 0.3770 0.3415 0.1960 0.1960 0.1612 0.1715 0.1671 0.1682 0.3206 0.3135 0.3009 0.2778 0.2047 0.2189 0.2416 0.2416 0.2403 0.2495 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.22998089 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403702.91065764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62895304 PAW double counting = 61303.22736537 -59681.56523923 entropy T*S EENTRO = -0.00155086 eigenvalues EBANDS = -2529.51379912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26455634 eV energy without entropy = -416.26300548 energy(sigma->0) = -416.26403939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7010 total energy-change (2. order) :-0.4412148E-03 (-0.1447362E-05) number of electron 674.0000010 magnetization -0.0111779 augmentation part 200.1858612 magnetization -0.0044021 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.120865 electrons x Angstroem Tr[quadrupol] -14393.444234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000427 eV added-field ion interaction -6.448457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18394E-02 rms(broyden)= 0.18391E-02 rms(prec ) = 0.22451E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5804 24.5141 11.9204 3.4869 2.6547 2.0729 2.0729 1.7738 1.7738 1.2667 1.2667 0.9847 0.9847 0.9885 0.9885 0.7086 0.6256 0.6256 0.5721 0.5721 0.5926 0.5006 0.4370 0.3790 0.3707 0.1912 0.1912 0.1612 0.1672 0.1682 0.1720 0.3386 0.2046 0.3177 0.3026 0.3026 0.2773 0.2261 0.2417 0.2417 0.2403 0.2498 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.20343096 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403703.40839433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62936967 PAW double counting = 61303.35521942 -59681.69773073 entropy T*S EENTRO = -0.00155593 eigenvalues EBANDS = -2524.98572783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26499756 eV energy without entropy = -416.26344163 energy(sigma->0) = -416.26447892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6682 total energy-change (2. order) :-0.3459447E-03 (-0.8310854E-06) number of electron 674.0000010 magnetization -0.0040541 augmentation part 200.1857849 magnetization 0.0013016 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.122938 electrons x Angstroem Tr[quadrupol] -14393.359829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000442 eV added-field ion interaction -8.393040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13652E-02 rms(broyden)= 0.13648E-02 rms(prec ) = 0.17388E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5789 24.5029 12.0060 3.7472 2.6746 2.0234 2.0234 1.9101 1.9101 1.4821 1.4821 0.9766 0.9766 0.9773 0.9773 0.8449 0.6331 0.6331 0.6085 0.6085 0.5565 0.5565 0.4429 0.3931 0.3714 0.3525 0.1932 0.1932 0.1612 0.1720 0.1672 0.1682 0.3318 0.2045 0.3134 0.2964 0.2964 0.2760 0.2267 0.2417 0.2417 0.2403 0.2497 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.25883269 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403703.78953935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63012395 PAW double counting = 61303.42463486 -59681.76875182 entropy T*S EENTRO = -0.00156047 eigenvalues EBANDS = -2522.65947458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26534350 eV energy without entropy = -416.26378303 energy(sigma->0) = -416.26482335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6480 total energy-change (2. order) :-0.3031026E-03 (-0.6852617E-06) number of electron 674.0000010 magnetization -0.0044246 augmentation part 200.1855789 magnetization -0.0012129 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.123566 electrons x Angstroem Tr[quadrupol] -14393.348852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000447 eV added-field ion interaction -8.804640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12390E-02 rms(broyden)= 0.12385E-02 rms(prec ) = 0.15363E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5684 24.5078 12.0012 3.9255 2.6955 2.0134 2.0134 2.0351 2.0351 1.5301 1.5301 0.9628 0.9628 0.9980 0.9980 0.8881 0.6588 0.6588 0.5522 0.5522 0.6063 0.6063 0.5604 0.4453 0.1334 0.3848 0.3789 0.3500 0.1613 0.1661 0.1679 0.1699 0.3239 0.3171 0.1988 0.2046 0.3022 0.2797 0.2752 0.2342 0.2425 0.2425 0.2430 0.2494 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.84722855 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403704.13277461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63124003 PAW double counting = 61303.47661864 -59681.82014418 entropy T*S EENTRO = -0.00156144 eigenvalues EBANDS = -2521.90664479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26564661 eV energy without entropy = -416.26408516 energy(sigma->0) = -416.26512612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5076 total energy-change (2. order) :-0.1843356E-03 (-0.2332536E-06) number of electron 674.0000010 magnetization -0.0057910 augmentation part 200.1855784 magnetization -0.0027843 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.123685 electrons x Angstroem Tr[quadrupol] -14393.350469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000448 eV added-field ion interaction -8.813126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10924E-02 rms(broyden)= 0.10920E-02 rms(prec ) = 0.14606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5004 20.2076 11.9046 3.6380 2.3761 2.0502 2.0502 1.5757 1.5757 1.2415 1.2415 0.9828 0.9828 0.7992 0.7992 0.7065 0.6085 0.6085 0.5995 0.5202 0.0696 0.3877 0.3877 0.3769 0.3769 0.3545 0.1612 0.1667 0.1700 0.1680 0.3285 0.2041 0.3168 0.3054 0.2793 0.2753 0.2316 0.2394 0.2506 0.2506 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.83874177 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403704.29475219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63169725 PAW double counting = 61303.43261027 -59681.77566660 entropy T*S EENTRO = -0.00155865 eigenvalues EBANDS = -2521.73729400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26583094 eV energy without entropy = -416.26427229 energy(sigma->0) = -416.26531139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3976 total energy-change (2. order) :-0.1170565E-03 (-0.6835202E-07) number of electron 674.0000010 magnetization -0.0079692 augmentation part 200.1856080 magnetization -0.0048278 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.123767 electrons x Angstroem Tr[quadrupol] -14393.349003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000448 eV added-field ion interaction -8.818940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63067E-03 rms(broyden)= 0.62987E-03 rms(prec ) = 0.68620E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4961 20.1524 11.9126 3.9571 2.5518 2.0495 2.0495 1.5932 1.5932 1.4653 1.2059 1.0277 1.0277 0.8356 0.8356 0.7411 0.6256 0.6256 0.6016 0.0629 0.5247 0.4833 0.3823 0.3823 0.3819 0.3595 0.3416 0.1612 0.1698 0.1667 0.1680 0.2041 0.3191 0.3117 0.3001 0.2311 0.2789 0.2732 0.2392 0.2504 0.2504 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.83292743 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403704.34702833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63186059 PAW double counting = 61303.39022867 -59681.73275489 entropy T*S EENTRO = -0.00155374 eigenvalues EBANDS = -2521.68001894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26594800 eV energy without entropy = -416.26439426 energy(sigma->0) = -416.26543008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4306 total energy-change (2. order) :-0.2205567E-03 (-0.1218899E-06) number of electron 674.0000010 magnetization -0.0052852 augmentation part 200.1856064 magnetization -0.0019390 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.123910 electrons x Angstroem Tr[quadrupol] -14393.366937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000449 eV added-field ion interaction -8.459444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61590E-03 rms(broyden)= 0.61511E-03 rms(prec ) = 0.63722E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4820 20.1079 11.9357 4.1094 2.5685 2.0522 2.0522 1.5854 1.5854 1.6267 1.1543 1.1543 0.8783 0.8783 0.9325 0.7915 0.6361 0.6225 0.6225 0.5403 0.0628 0.4698 0.4698 0.3945 0.3945 0.3708 0.3588 0.1612 0.1667 0.1698 0.1680 0.3375 0.2041 0.3182 0.3068 0.2917 0.2313 0.2783 0.2393 0.2465 0.2505 0.2505 0.2693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.19242153 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403704.45548639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63182480 PAW double counting = 61303.41572528 -59681.75909816 entropy T*S EENTRO = -0.00155534 eigenvalues EBANDS = -2521.93039149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26616855 eV energy without entropy = -416.26461321 energy(sigma->0) = -416.26565011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3858 total energy-change (2. order) :-0.1436476E-03 (-0.9117783E-07) number of electron 674.0000010 magnetization -0.0001468 augmentation part 200.1855389 magnetization 0.0022927 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.124084 electrons x Angstroem Tr[quadrupol] -14393.366836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000450 eV added-field ion interaction -8.471288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47517E-03 rms(broyden)= 0.47415E-03 rms(prec ) = 0.50258E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4793 19.9848 11.9643 4.3410 2.8044 2.0761 2.0761 1.7886 1.5749 1.5749 1.2460 1.2460 0.8465 0.8465 0.9440 0.9440 0.7411 0.6131 0.6131 0.0630 0.5804 0.5059 0.5059 0.3989 0.3989 0.1612 0.1698 0.1667 0.1680 0.3708 0.3625 0.3411 0.2041 0.3265 0.3166 0.3053 0.2782 0.2825 0.2309 0.2640 0.2391 0.2499 0.2499 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.18057695 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403704.57195703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63209713 PAW double counting = 61303.45814405 -59681.80191317 entropy T*S EENTRO = -0.00155797 eigenvalues EBANDS = -2521.80209338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26631220 eV energy without entropy = -416.26475423 energy(sigma->0) = -416.26579288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4836 total energy-change (2. order) :-0.2072009E-03 (-0.1713770E-06) number of electron 674.0000010 magnetization 0.0002486 augmentation part 200.1853949 magnetization 0.0011790 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.124087 electrons x Angstroem Tr[quadrupol] -14393.384831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000450 eV added-field ion interaction -8.101293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27234E-03 rms(broyden)= 0.27055E-03 rms(prec ) = 0.31184E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4867 20.0512 11.9641 4.7360 3.2139 2.0604 2.0604 1.7211 1.7211 1.5333 1.5333 1.2252 1.0366 0.8337 0.8337 0.8842 0.8018 0.6157 0.6157 0.6057 0.6057 0.0630 0.5143 0.5143 0.3948 0.3670 0.3670 0.3667 0.1612 0.1698 0.1667 0.1680 0.3384 0.2041 0.3204 0.3096 0.3039 0.2308 0.2790 0.2756 0.2607 0.2392 0.2502 0.2502 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.55057164 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403704.72834390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63253285 PAW double counting = 61303.49659539 -59681.84052466 entropy T*S EENTRO = -0.00156032 eigenvalues EBANDS = -2522.01618161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26651940 eV energy without entropy = -416.26495909 energy(sigma->0) = -416.26599930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3540 total energy-change (2. order) :-0.1901553E-03 (-0.6548655E-07) number of electron 674.0000010 magnetization -0.0008689 augmentation part 200.1853825 magnetization -0.0002728 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.123960 electrons x Angstroem Tr[quadrupol] -14393.402037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000450 eV added-field ion interaction -7.723121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17487E-03 rms(broyden)= 0.17208E-03 rms(prec ) = 0.18312E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4220 14.4267 11.6516 5.2597 3.1769 2.3153 1.9441 1.9441 1.0850 1.0850 1.3408 1.2438 0.9999 0.7616 0.7616 0.6809 0.6809 0.6249 0.5811 0.5811 0.0632 0.4224 0.4224 0.4071 0.3629 0.3629 0.1611 0.1665 0.1679 0.1698 0.3246 0.3118 0.3004 0.2317 0.2760 0.2747 0.2389 0.2557 0.2483 0.2463 0.3198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.92874432 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403704.80287710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63255389 PAW double counting = 61303.46672002 -59681.81068029 entropy T*S EENTRO = -0.00155958 eigenvalues EBANDS = -2522.32000203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26670956 eV energy without entropy = -416.26514998 energy(sigma->0) = -416.26618970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3791 total energy-change (2. order) :-0.1769850E-03 (-0.8689710E-07) number of electron 674.0000010 magnetization -0.0014247 augmentation part 200.1854007 magnetization -0.0008103 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.123873 electrons x Angstroem Tr[quadrupol] -14393.419009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000449 eV added-field ion interaction -7.348131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18813E-03 rms(broyden)= 0.18553E-03 rms(prec ) = 0.19738E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4335 14.4427 11.6371 6.2953 3.3631 2.2559 1.9714 1.9714 1.4651 1.2887 1.0835 1.0835 1.0082 0.8015 0.8015 0.0618 0.7127 0.5800 0.5800 0.6150 0.6150 0.5549 0.4115 0.4115 0.1611 0.1699 0.1666 0.1679 0.3655 0.3655 0.3548 0.3222 0.3180 0.3009 0.3009 0.2303 0.2750 0.2750 0.2389 0.2558 0.2482 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.30373535 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403704.85989689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63246314 PAW double counting = 61303.40844600 -59681.75247730 entropy T*S EENTRO = -0.00155817 eigenvalues EBANDS = -2522.63798988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26688654 eV energy without entropy = -416.26532838 energy(sigma->0) = -416.26636715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) :-0.7058980E-04 (-0.4792204E-07) number of electron 674.0000010 magnetization -0.0017945 augmentation part 200.1854260 magnetization -0.0011616 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.123232 electrons x Angstroem Tr[quadrupol] -14393.623484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000444 eV added-field ion interaction -3.265636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56044E-03 rms(broyden)= 0.55956E-03 rms(prec ) = 0.79818E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4360 14.6718 11.6273 6.4259 3.5083 2.2686 2.2686 1.6384 1.6384 1.4043 1.0994 1.0994 1.0068 0.9177 0.9177 0.7119 0.6277 0.6277 0.0226 0.6037 0.6037 0.5794 0.5058 0.4375 0.1613 0.1664 0.1698 0.1679 0.3890 0.3678 0.3634 0.3498 0.3182 0.3125 0.2999 0.2258 0.2700 0.2700 0.2789 0.2383 0.2557 0.2475 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.38623527 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403704.88000458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63242377 PAW double counting = 61303.38798887 -59681.73206439 entropy T*S EENTRO = -0.00155765 eigenvalues EBANDS = -2526.70036963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26695713 eV energy without entropy = -416.26539948 energy(sigma->0) = -416.26643792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2730 total energy-change (2. order) :-0.2952357E-04 (-0.1891253E-07) number of electron 674.0000010 magnetization -0.0024115 augmentation part 200.1854252 magnetization -0.0017424 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.123186 electrons x Angstroem Tr[quadrupol] -14393.716246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000444 eV added-field ion interaction -1.426689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29913E-03 rms(broyden)= 0.29750E-03 rms(prec ) = 0.41459E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4579 15.3082 11.5825 7.1096 3.7970 2.2615 2.2615 1.7079 1.7079 1.4160 1.0915 1.0915 1.1526 0.9817 0.8087 0.8087 0.0255 0.6901 0.6182 0.6182 0.6144 0.6144 0.5153 0.4380 0.1613 0.1664 0.1698 0.1679 0.3934 0.3825 0.3652 0.3652 0.3411 0.2228 0.3183 0.3134 0.2978 0.2768 0.2681 0.2681 0.2389 0.2566 0.2477 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.22518198 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403704.87419156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63235825 PAW double counting = 61303.38295236 -59681.72706228 entropy T*S EENTRO = -0.00155857 eigenvalues EBANDS = -2528.54505804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26698666 eV energy without entropy = -416.26542809 energy(sigma->0) = -416.26646713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3044 total energy-change (2. order) :-0.3537905E-04 (-0.3407350E-07) number of electron 674.0000010 magnetization -0.0017524 augmentation part 200.1854235 magnetization -0.0009986 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.123422 electrons x Angstroem Tr[quadrupol] -14393.752943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000446 eV added-field ion interaction -0.692937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23141E-03 rms(broyden)= 0.22928E-03 rms(prec ) = 0.30849E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4556 15.4855 11.5775 7.2959 3.8005 2.5155 2.1376 1.8313 1.7146 1.4156 1.0910 1.0910 1.2170 1.0562 0.8481 0.8481 0.6631 0.6631 0.6924 0.0210 0.5991 0.5991 0.5635 0.5202 0.4401 0.3933 0.3803 0.3684 0.3527 0.1935 0.1612 0.1666 0.1698 0.1679 0.3167 0.3185 0.3032 0.2885 0.2734 0.2734 0.2355 0.2564 0.2505 0.2461 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.95893215 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403704.86692094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63228722 PAW double counting = 61303.38502188 -59681.72911865 entropy T*S EENTRO = -0.00155964 eigenvalues EBANDS = -2529.28605526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26702204 eV energy without entropy = -416.26546240 energy(sigma->0) = -416.26650216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2799 total energy-change (2. order) :-0.2004217E-04 (-0.2474888E-07) number of electron 674.0000010 magnetization -0.0001060 augmentation part 200.1854007 magnetization 0.0004204 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.123661 electrons x Angstroem Tr[quadrupol] -14393.753136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000447 eV added-field ion interaction -0.694275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33432E-03 rms(broyden)= 0.33287E-03 rms(prec ) = 0.48630E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2387 11.9685 7.4633 3.8916 2.6034 2.2290 2.1318 1.6355 1.6355 1.4002 1.4002 1.1708 1.0538 1.0538 0.9653 0.0334 0.7226 0.6185 0.6185 0.5366 0.5186 0.4713 0.4713 0.4477 0.1799 0.1692 0.1669 0.1676 0.3830 0.3719 0.3579 0.2183 0.3176 0.3212 0.3034 0.2829 0.2742 0.2404 0.2465 0.2563 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.95759300 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403704.88147008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63233458 PAW double counting = 61303.38943957 -59681.73343742 entropy T*S EENTRO = -0.00156011 eigenvalues EBANDS = -2529.27033283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26704208 eV energy without entropy = -416.26548197 energy(sigma->0) = -416.26652204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2725 total energy-change (2. order) :-0.1319119E-04 (-0.1846469E-07) number of electron 674.0000010 magnetization 0.0000322 augmentation part 200.1853735 magnetization 0.0001197 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.123772 electrons x Angstroem Tr[quadrupol] -14393.734775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000448 eV added-field ion interaction -1.064193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18604E-03 rms(broyden)= 0.18343E-03 rms(prec ) = 0.26499E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2474 12.0044 8.0853 3.8984 2.8714 2.1761 2.1761 1.6836 1.6836 1.4491 1.4491 1.1581 1.0482 1.0482 0.9696 0.7339 0.6855 0.0297 0.5792 0.5792 0.5291 0.5291 0.5123 0.4074 0.4074 0.3740 0.3740 0.1778 0.1692 0.1668 0.1676 0.2183 0.3264 0.3246 0.3032 0.2964 0.2831 0.2743 0.2562 0.2510 0.2385 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.58767443 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403704.90644127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63246370 PAW double counting = 61303.40287417 -59681.74678694 entropy T*S EENTRO = -0.00156035 eigenvalues EBANDS = -2528.87567021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26705527 eV energy without entropy = -416.26549492 energy(sigma->0) = -416.26653515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2558 total energy-change (2. order) :-0.1226211E-04 (-0.1287486E-07) number of electron 674.0000010 magnetization -0.0003908 augmentation part 200.1853650 magnetization -0.0003522 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.123881 electrons x Angstroem Tr[quadrupol] -14393.715982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000449 eV added-field ion interaction -1.434747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19021E-03 rms(broyden)= 0.18765E-03 rms(prec ) = 0.27369E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2580 12.0605 8.3986 3.9203 3.2915 2.3498 1.8451 1.8451 1.6389 1.6389 1.2966 1.2966 1.1578 1.1578 1.0060 0.8212 0.7115 0.0312 0.6138 0.6138 0.4951 0.4951 0.5126 0.4466 0.4466 0.1750 0.1692 0.1669 0.1676 0.3861 0.3754 0.2102 0.3460 0.3295 0.2290 0.3113 0.3076 0.2834 0.2749 0.2458 0.2514 0.2609 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.21711946 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403704.91207284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63247797 PAW double counting = 61303.40383056 -59681.74777856 entropy T*S EENTRO = -0.00156075 eigenvalues EBANDS = -2528.49947458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26706753 eV energy without entropy = -416.26550678 energy(sigma->0) = -416.26654728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2725 total energy-change (2. order) :-0.9958356E-05 (-0.2224777E-07) number of electron 674.0000010 magnetization -0.0003908 augmentation part 200.1853650 magnetization -0.0003522 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.123876 electrons x Angstroem Tr[quadrupol] -14393.678138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000449 eV added-field ion interaction -2.173882 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.47798461 Ewald energy TEWEN = 353786.68975789 -Hartree energ DENC = -403704.90030647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63242620 PAW double counting = 61303.40165560 -59681.74563897 entropy T*S EENTRO = -0.00156023 eigenvalues EBANDS = -2527.77202944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26707749 eV energy without entropy = -416.26551726 energy(sigma->0) = -416.26655741 -------------------------------------------------------------------------------------------------------- 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 -73.8497 2 -73.8421 3 -73.8428 4 -73.8530 5 -73.8506 6 -73.8533 7 -73.8466 8 -73.8541 9 -73.8598 10 -73.8404 11 -73.8517 12 -73.8390 13 -73.8559 14 -73.8490 15 -73.8541 16 -73.8441 17 -74.3630 18 -74.3765 19 -74.3606 20 -74.3641 21 -74.3622 22 -74.3754 23 -74.3590 24 -74.3804 25 -74.3652 26 -74.3640 27 -74.3669 28 -74.3631 29 -74.3749 30 -74.3712 31 -74.3713 32 -74.3741 33 -74.3896 34 -74.3640 35 -74.3892 36 -74.3693 37 -74.3625 38 -74.3541 39 -74.3658 40 -74.3663 41 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71745 E6 (eV) : -19.9422 E8 (eV) : -17.7752 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65232 1353.65232 1353.65232 Ewald 389261.70032388684.91239************ -364.98212 -190.86594 -35.53767 Hartree399537.15772399081.73522************ -264.77452 -167.45885 13.32040 E(xc) -2990.86993 -2991.12101 -3009.44798 -0.42697 -0.29656 -0.20216 Local ************************806913.22440 614.88049 355.03614 14.71865 n-local 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of vectors 11.086898910 11.086898913 29.052412170 0.104149999 0.104149999 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.781E+00 -.117E+00 0.287E+04 0.765E+00 0.144E+00 -.287E+04 0.174E-01 -.271E-01 -.103E+01 0.222E-03 -.293E-03 -.124E-02 0.281E+00 -.798E+00 0.287E+04 -.270E+00 0.787E+00 -.287E+04 -.907E-02 0.888E-02 -.101E+01 -.204E-03 0.331E-03 -.134E-02 -.121E+00 -.938E+00 0.288E+04 0.146E+00 0.950E+00 -.287E+04 -.231E-01 -.124E-01 -.103E+01 -.239E-03 -.953E-04 -.130E-02 0.112E+01 -.202E+01 0.287E+04 -.111E+01 0.202E+01 -.287E+04 -.673E-02 0.145E-03 -.103E+01 -.171E-03 0.298E-03 -.111E-02 0.949E+00 0.162E+01 0.287E+04 -.958E+00 -.159E+01 -.287E+04 0.110E-01 -.260E-01 -.104E+01 0.279E-03 -.267E-03 -.933E-03 0.537E+00 0.138E+01 0.287E+04 -.527E+00 -.136E+01 -.287E+04 -.871E-02 -.209E-01 -.108E+01 0.238E-03 0.481E-04 -.890E-03 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-.126E+02 -.147E-03 -.151E-03 0.390E-03 ----------------------------------------------------------------------------------------------- -.694E+02 -.552E+02 0.331E+01 0.114E-12 0.568E-13 -.250E-11 0.694E+02 0.552E+02 -.316E+01 -.295E-03 -.561E-03 -.152E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00211 6.36543 0.01812 0.001876 -0.000884 -0.008444 9.61886 8.76637 0.01597 0.002185 -0.001728 -0.004827 8.23243 6.36658 0.01684 0.001502 -0.000524 -0.009132 6.84464 8.76662 0.02526 0.000874 -0.001641 -0.006198 12.38748 3.96438 0.01957 0.002094 -0.000393 -0.006697 11.00384 1.56234 0.03027 0.001418 -0.000304 -0.004089 9.61792 3.96417 0.02019 0.001428 -0.000295 -0.009005 2.68878 1.56537 0.01946 0.001039 0.001120 -0.008798 15.16066 8.76612 0.03098 0.002056 -0.001093 -0.004491 13.77260 6.36713 0.01597 0.003020 -0.000792 -0.005004 12.38771 8.76580 0.02331 0.002300 -0.000849 -0.004811 5.45948 6.36630 0.01468 0.002081 0.000324 -0.007590 8.23121 1.56259 0.02562 0.001860 -0.000643 -0.006335 6.84683 3.96367 0.01815 0.001285 -0.000316 -0.012490 5.45998 1.56282 0.02338 0.001150 -0.000724 -0.009671 4.07345 3.96407 0.01338 0.000678 -0.000923 -0.011468 12.38803 7.16078 2.31582 0.001869 -0.000604 -0.007595 11.00327 4.75745 2.31467 0.000417 -0.000760 -0.011911 9.61830 7.16399 2.31149 -0.001135 -0.003134 -0.004346 13.77447 4.76008 2.30624 -0.000423 -0.000418 -0.007970 11.00338 9.56117 2.32203 0.001341 0.000818 -0.007602 4.07611 2.36112 2.31547 -0.002455 -0.000476 -0.011895 8.23380 9.56580 2.31257 -0.001416 -0.000972 -0.010009 12.39229 2.35781 2.32052 -0.006557 0.003103 -0.004181 8.23099 4.76028 2.30968 -0.001690 -0.000186 -0.008421 6.84355 7.16068 2.31285 0.001651 -0.000543 -0.003743 5.45807 4.75933 2.30403 -0.001945 -0.000633 -0.015636 15.16062 7.15889 2.31635 0.000711 0.000361 -0.003767 9.61866 2.35621 2.32057 -0.000511 0.002403 -0.008241 13.77377 9.56040 2.32550 0.001732 -0.000181 -0.006434 6.84542 2.35877 2.31825 0.001549 0.000759 -0.011150 16.54710 9.55456 2.33371 -0.001091 -0.000646 -0.006031 5.45950 3.15133 4.56629 -0.000564 -0.000917 -0.013726 4.06863 5.55285 4.55349 -0.000431 -0.000465 -0.002478 2.68240 3.15208 4.57026 -0.007455 -0.001345 -0.014027 12.38365 5.55089 4.56558 -0.001607 0.001515 -0.008516 6.84646 0.75615 4.58386 -0.001536 0.000329 -0.010174 11.00231 7.95652 4.57740 -0.001566 -0.002015 -0.009355 4.07236 0.75769 4.57857 -0.002663 -0.003920 -0.011709 13.77343 7.96131 4.57569 -0.000762 -0.000869 -0.005816 9.62030 5.55285 4.56265 -0.014064 0.006386 0.009590 8.23887 3.15139 4.56768 -0.000405 0.002117 -0.011977 6.84346 5.55515 4.55497 0.003798 0.007330 0.006885 11.00343 3.14765 4.57709 -0.006354 0.004814 -0.003339 8.23092 7.96943 4.55993 0.000458 -0.022335 0.019535 1.29920 0.75417 4.58318 -0.000748 -0.002572 -0.010612 5.45884 7.94883 4.59086 -0.000312 -0.001176 -0.004009 9.61797 0.75228 4.58830 0.001345 -0.001341 -0.008059 6.84547 3.93530 6.83388 -0.012957 0.001977 -0.028752 5.45608 1.54315 6.88049 -0.000155 -0.001855 -0.011525 4.05302 3.93536 6.83520 -0.004222 -0.008900 -0.020124 8.23065 1.54793 6.88583 -0.000247 -0.003181 -0.026292 5.45216 6.34486 6.85330 0.004765 -0.000623 -0.008375 15.15284 8.75364 6.88923 -0.001064 -0.002852 -0.006069 13.75184 6.35772 6.84017 0.000134 -0.003478 -0.003989 12.38336 8.75522 6.88281 -0.001165 -0.001994 -0.007851 2.67937 1.54394 6.88007 -0.001655 -0.000992 -0.013193 12.37767 3.94910 6.87321 -0.000144 0.000012 -0.007377 10.99788 1.54911 6.88698 -0.005550 0.001472 -0.008677 9.62010 3.94766 6.87334 0.022354 -0.002293 -0.076896 9.61554 8.75604 6.87554 -0.009843 -0.014022 -0.011297 8.24387 6.36599 6.82879 -0.008835 0.030625 -0.036123 6.84578 8.75501 6.88068 0.003856 -0.015178 -0.010479 11.00022 6.35288 6.87354 -0.012559 -0.004374 -0.002157 8.26259 3.74307 9.70967 0.283174 -0.944683 0.188774 8.29081 5.45196 8.82324 0.476294 0.615673 0.180815 5.54405 4.89637 9.60338 0.082502 0.069221 0.027331 4.68952 6.19555 9.60011 -0.080946 0.065364 0.128117 7.69314 4.99712 9.47952 -0.827656 -0.001416 0.163883 4.73317 5.29801 9.22524 -0.034067 0.079705 0.034815 8.50296 3.28768 10.69441 -0.097203 -0.113729 0.032271 6.39467 4.38778 11.57296 0.694915 -0.038797 0.105822 7.82472 4.57025 11.31943 -0.455751 0.319556 -0.256888 ----------------------------------------------------------------------------------- total drift: -0.000428 -0.000014 -0.001572 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.9845319069 eV energy without entropy= -453.9829716761 energy(sigma->0) = -453.98401183 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.274 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.274 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.195 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.198 7.839 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.202 7.840 46 0.365 0.273 7.198 7.837 47 0.365 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.372 0.215 7.215 7.803 50 0.375 0.214 7.205 7.793 51 0.368 0.213 7.211 7.791 52 0.375 0.214 7.203 7.793 53 0.362 0.215 7.206 7.784 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.216 7.209 7.802 61 0.376 0.216 7.201 7.793 62 0.383 0.225 7.216 7.824 63 0.374 0.213 7.205 7.792 64 0.375 0.216 7.203 7.794 65 1.041 0.796 0.371 2.208 66 1.143 0.677 0.337 2.157 67 1.158 0.642 0.350 2.150 68 1.179 0.629 0.353 2.162 69 0.152 0.631 0.000 0.783 70 0.147 0.639 0.000 0.787 71 0.152 0.629 0.000 0.782 72 0.154 0.623 0.000 0.778 73 0.528 0.672 0.091 1.291 -------------------------------------------------- tot 29.34 21.55 462.35 513.25 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): 5942.747 User time (sec): 4499.494 System time (sec): 1443.253 Elapsed time (sec): 5945.681 Maximum memory used (kb): 217188. Average memory used (kb): N/A Minor page faults: 165921 Major page faults: 0 Voluntary context switches: 3371