vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 21:22:40 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 0.658 0.661 0.002- 3 2.77 7 2.77 10 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80 18 2.80 2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.80 19 2.80 21 2.80 3 0.408 0.661 0.002- 1 2.77 14 2.77 12 2.77 7 2.77 2 2.77 4 2.77 19 2.79 25 2.80 26 2.81 4 0.158 0.911 0.002- 9 2.77 8 2.77 12 2.77 2 2.77 3 2.77 6 2.77 23 2.79 32 2.80 26 2.81 5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.80 24 2.80 18 2.80 6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.80 29 2.80 32 2.82 7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.80 29 2.80 25 2.81 8 0.158 0.161 0.002- 16 2.77 5 2.77 6 2.77 4 2.77 2 2.77 15 2.77 24 2.80 23 2.80 22 2.80 9 0.908 0.911 0.002- 13 2.77 4 2.77 6 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80 28 2.81 10 0.908 0.661 0.002- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.80 28 2.81 11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 30 2.80 17 2.80 21 2.80 12 0.158 0.661 0.002- 4 2.77 3 2.77 14 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80 26 2.81 13 0.658 0.161 0.002- 6 2.77 14 2.77 7 2.77 9 2.77 11 2.77 15 2.77 29 2.80 31 2.80 30 2.80 14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 12 2.77 15 2.77 16 2.77 31 2.80 25 2.80 27 2.80 15 0.408 0.161 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 14 2.77 13 2.77 22 2.80 31 2.80 21 2.80 16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 20 2.79 22 2.80 27 2.81 17 0.742 0.744 0.081- 38 2.76 40 2.77 36 2.77 30 2.77 21 2.77 20 2.77 18 2.77 19 2.77 28 2.78 10 2.80 11 2.80 1 2.80 18 0.742 0.494 0.081- 36 2.75 41 2.77 29 2.77 17 2.77 24 2.77 44 2.77 20 2.78 25 2.78 19 2.78 7 2.80 5 2.80 1 2.80 19 0.491 0.744 0.081- 38 2.76 45 2.77 23 2.77 21 2.77 25 2.77 17 2.77 26 2.78 18 2.78 41 2.78 3 2.79 2 2.80 1 2.80 20 0.992 0.494 0.081- 36 2.76 35 2.77 34 2.77 27 2.77 28 2.77 22 2.77 17 2.77 18 2.78 24 2.78 16 2.79 10 2.79 5 2.80 21 0.492 0.994 0.081- 39 2.76 37 2.77 19 2.77 38 2.77 23 2.77 22 2.77 30 2.77 17 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.242 0.244 0.081- 35 2.76 31 2.77 39 2.77 33 2.77 21 2.77 23 2.77 20 2.77 27 2.77 24 2.77 15 2.80 16 2.80 8 2.80 23 0.242 0.994 0.081- 39 2.76 19 2.77 46 2.77 24 2.77 21 2.77 22 2.77 32 2.77 45 2.78 26 2.78 4 2.79 2 2.80 8 2.80 24 0.992 0.244 0.081- 35 2.75 46 2.77 23 2.77 29 2.77 18 2.77 22 2.77 20 2.78 44 2.78 32 2.78 6 2.80 8 2.80 5 2.80 25 0.491 0.495 0.081- 41 2.76 26 2.76 42 2.77 27 2.77 19 2.77 31 2.77 18 2.78 29 2.78 43 2.78 14 2.80 3 2.80 7 2.81 26 0.241 0.744 0.081- 45 2.76 28 2.76 32 2.76 27 2.76 25 2.76 19 2.78 43 2.78 23 2.78 47 2.78 12 2.81 3 2.81 4 2.81 27 0.241 0.494 0.081- 34 2.76 26 2.76 28 2.77 25 2.77 33 2.77 20 2.77 31 2.77 22 2.77 43 2.78 14 2.80 12 2.80 16 2.81 28 0.992 0.744 0.081- 40 2.76 26 2.76 32 2.76 34 2.76 27 2.77 20 2.77 30 2.78 17 2.78 47 2.78 12 2.80 9 2.81 10 2.81 29 0.742 0.244 0.081- 48 2.77 42 2.77 44 2.77 18 2.77 24 2.77 30 2.77 31 2.77 25 2.78 32 2.78 13 2.80 6 2.80 7 2.80 30 0.742 0.994 0.081- 37 2.76 48 2.76 40 2.77 17 2.77 21 2.77 29 2.77 32 2.77 31 2.77 28 2.78 9 2.79 11 2.80 13 2.80 31 0.491 0.244 0.081- 33 2.76 37 2.77 22 2.77 42 2.77 21 2.77 27 2.77 25 2.77 29 2.77 30 2.77 14 2.80 15 2.80 13 2.80 32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 9 2.80 4 2.80 47 2.80 6 2.82 33 0.326 0.327 0.159- 31 2.76 27 2.77 37 2.77 51 2.77 22 2.77 43 2.77 42 2.77 39 2.77 34 2.77 35 2.79 49 2.79 50 2.80 34 0.075 0.577 0.159- 47 2.76 27 2.76 28 2.76 20 2.77 43 2.77 36 2.77 35 2.77 33 2.77 40 2.78 55 2.79 51 2.79 53 2.81 35 0.074 0.327 0.158- 24 2.75 22 2.76 51 2.76 20 2.77 36 2.77 44 2.77 46 2.77 39 2.77 34 2.77 33 2.79 58 2.81 57 2.81 36 0.825 0.576 0.158- 18 2.75 20 2.76 44 2.77 17 2.77 35 2.77 41 2.77 55 2.77 38 2.77 34 2.77 40 2.78 64 2.81 58 2.81 37 0.575 0.077 0.159- 30 2.76 21 2.77 31 2.77 33 2.77 40 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.80 38 0.575 0.826 0.158- 19 2.76 17 2.76 45 2.77 21 2.77 36 2.77 40 2.77 41 2.77 39 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 33 2.77 46 2.77 38 2.78 37 2.78 57 2.80 50 2.80 61 2.81 40 0.825 0.827 0.159- 28 2.76 17 2.77 30 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78 36 2.78 55 2.78 54 2.79 56 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 44 2.77 18 2.77 36 2.77 38 2.77 45 2.77 43 2.78 19 2.78 64 2.79 62 2.80 60 2.83 42 0.575 0.327 0.159- 41 2.76 44 2.76 25 2.77 29 2.77 31 2.77 33 2.77 48 2.77 37 2.77 43 2.78 49 2.79 52 2.81 60 2.81 43 0.324 0.577 0.160- 47 2.75 34 2.77 33 2.77 45 2.77 41 2.78 26 2.78 42 2.78 27 2.78 25 2.78 62 2.79 49 2.80 53 2.80 44 0.825 0.327 0.159- 42 2.76 48 2.77 36 2.77 29 2.77 41 2.77 35 2.77 46 2.77 18 2.77 24 2.78 58 2.79 59 2.80 60 2.81 45 0.325 0.827 0.159- 26 2.76 19 2.77 38 2.77 39 2.77 47 2.77 43 2.77 46 2.77 41 2.77 23 2.78 61 2.79 63 2.80 62 2.81 46 0.075 0.077 0.158- 32 2.75 48 2.76 23 2.77 24 2.77 35 2.77 44 2.77 45 2.77 39 2.77 47 2.79 57 2.80 59 2.80 63 2.80 47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 63 2.77 54 2.77 26 2.78 28 2.78 46 2.79 48 2.79 53 2.80 32 2.80 48 0.825 0.077 0.158- 32 2.76 30 2.76 46 2.76 29 2.77 44 2.77 37 2.77 40 2.77 42 2.77 47 2.79 54 2.80 59 2.80 52 2.81 49 0.411 0.407 0.238- 52 2.74 60 2.76 50 2.76 53 2.79 42 2.79 62 2.79 33 2.79 43 2.80 51 2.80 50 0.409 0.158 0.238- 56 2.76 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.80 51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 53 2.78 34 2.79 49 2.80 55 2.81 52 0.659 0.159 0.238- 49 2.74 54 2.75 60 2.77 56 2.77 50 2.77 59 2.77 37 2.80 48 2.81 42 2.81 53 0.159 0.656 0.239- 68 2.60 67 2.76 51 2.78 49 2.79 55 2.79 43 2.80 62 2.80 47 2.80 54 2.81 34 2.81 63 2.81 54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.77 63 2.79 40 2.79 55 2.79 48 2.80 53 2.81 55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 53 2.79 34 2.79 54 2.79 51 2.81 56 0.658 0.910 0.238- 50 2.76 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80 37 2.80 57 0.159 0.159 0.238- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 39 2.80 46 2.80 35 2.81 58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.909 0.159 0.238- 58 2.76 54 2.76 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 44 2.80 46 2.80 60 0.659 0.409 0.239- 65 2.54 49 2.76 58 2.76 62 2.77 59 2.77 52 2.77 64 2.77 42 2.81 44 2.81 41 2.83 61 0.409 0.909 0.238- 63 2.76 62 2.77 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.25 64 2.75 61 2.77 60 2.77 63 2.78 43 2.79 49 2.79 41 2.80 53 2.80 45 2.81 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.77 62 2.78 54 2.79 45 2.80 46 2.80 53 2.81 64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 38 2.81 36 2.81 65 0.625 0.335 0.318- 71 0.99 66 2.45 60 2.54 66 0.459 0.585 0.311- 69 1.03 62 2.25 65 2.45 67 0.240 0.534 0.325- 70 1.02 68 1.60 53 2.76 68 0.139 0.699 0.327- 70 0.98 67 1.60 53 2.60 69 0.456 0.598 0.347- 66 1.03 70 0.149 0.615 0.312- 68 0.98 67 1.02 71 0.624 0.340 0.352- 65 0.99 72 0.373 0.425 0.355- 73 0.478 0.459 0.373- 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 : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.658110310 0.660949670 0.001717640 0.408126440 0.911155600 0.001691880 0.408234830 0.661039990 0.001999870 0.158141870 0.911077280 0.002010330 0.908041070 0.410929010 0.001702380 0.908073120 0.161183540 0.001699230 0.658298620 0.410994170 0.001783110 0.158018220 0.161113930 0.001557480 0.908157970 0.911104200 0.002031020 0.907987360 0.661081210 0.001871490 0.658005620 0.911056290 0.001867710 0.158210560 0.661026360 0.001912460 0.658208290 0.161081210 0.001764810 0.408267160 0.411019310 0.002033720 0.408133670 0.160971130 0.001883480 0.158192220 0.410870080 0.001880330 0.741531510 0.744130680 0.080828670 0.741503850 0.493992060 0.080868590 0.491188710 0.744493780 0.080829920 0.991717830 0.494194710 0.080685740 0.491507390 0.994075410 0.080933800 0.241719250 0.244140410 0.080821210 0.241635900 0.994168140 0.080685950 0.991686180 0.243851520 0.080716170 0.490850810 0.494538990 0.081178870 0.241275890 0.743732500 0.081423000 0.241450450 0.494310020 0.081193370 0.992087250 0.743817470 0.081217260 0.741566610 0.244068180 0.080862290 0.741530620 0.993907390 0.080887390 0.491315540 0.244169750 0.080947760 0.992155280 0.993021950 0.081208770 0.325626810 0.326688880 0.158649070 0.074930490 0.576567140 0.158625360 0.074456770 0.326596990 0.158107300 0.824899260 0.576246700 0.158241080 0.575333890 0.077158090 0.158543540 0.575136860 0.826439890 0.158498010 0.324870240 0.076867040 0.158433850 0.824791330 0.827219230 0.158531480 0.575121720 0.576310990 0.158677330 0.575410550 0.327180550 0.158635800 0.324384140 0.577136250 0.159555330 0.824756770 0.326750090 0.158754990 0.325162040 0.826854830 0.158650850 0.074734600 0.076674740 0.158384460 0.076265610 0.824598450 0.160058150 0.825277790 0.076974870 0.158411780 0.411199230 0.406558200 0.237706950 0.409256610 0.158400160 0.237569150 0.158864280 0.405457240 0.236359920 0.658739670 0.159146610 0.237953330 0.158667950 0.656437770 0.238868880 0.906946170 0.910929510 0.237463230 0.905798210 0.659552130 0.236641540 0.657964010 0.909719950 0.237509530 0.158760200 0.158717780 0.237511510 0.908205060 0.408851340 0.237609540 0.908550790 0.159407100 0.237668330 0.658982980 0.408832010 0.238670650 0.408739610 0.908935650 0.237512650 0.410088700 0.658846690 0.238034920 0.159123970 0.910059650 0.237679430 0.658428570 0.658987490 0.237640680 0.625222380 0.335362080 0.318080070 0.459251100 0.584959640 0.311386930 0.239697180 0.533998840 0.324598500 0.138672300 0.698878600 0.327114430 0.455512650 0.597729540 0.346685600 0.148730620 0.614892450 0.312396820 0.624077170 0.339868770 0.352129320 0.372553640 0.424998500 0.354643520 0.478041830 0.459261040 0.372891830 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) 0.030065517 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716668 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420548 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716668 0.034716668 0.034420548 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 = 0.985184 1.861727 13.205632 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 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 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 0.01735834 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) 0.65811031 0.66094967 0.00171764 0.40812644 0.91115560 0.00169188 0.40823483 0.66103999 0.00199987 0.15814187 0.91107728 0.00201033 0.90804107 0.41092901 0.00170238 0.90807312 0.16118354 0.00169923 0.65829862 0.41099417 0.00178311 0.15801822 0.16111393 0.00155748 0.90815797 0.91110420 0.00203102 0.90798736 0.66108121 0.00187149 0.65800562 0.91105629 0.00186771 0.15821056 0.66102636 0.00191246 0.65820829 0.16108121 0.00176481 0.40826716 0.41101931 0.00203372 0.40813367 0.16097113 0.00188348 0.15819222 0.41087008 0.00188033 0.74153151 0.74413068 0.08082867 0.74150385 0.49399206 0.08086859 0.49118871 0.74449378 0.08082992 0.99171783 0.49419471 0.08068574 0.49150739 0.99407541 0.08093380 0.24171925 0.24414041 0.08082121 0.24163590 0.99416814 0.08068595 0.99168618 0.24385152 0.08071617 0.49085081 0.49453899 0.08117887 0.24127589 0.74373250 0.08142300 0.24145045 0.49431002 0.08119337 0.99208725 0.74381747 0.08121726 0.74156661 0.24406818 0.08086229 0.74153062 0.99390739 0.08088739 0.49131554 0.24416975 0.08094776 0.99215528 0.99302195 0.08120877 0.32562681 0.32668888 0.15864907 0.07493049 0.57656714 0.15862536 0.07445677 0.32659699 0.15810730 0.82489926 0.57624670 0.15824108 0.57533389 0.07715809 0.15854354 0.57513686 0.82643989 0.15849801 0.32487024 0.07686704 0.15843385 0.82479133 0.82721923 0.15853148 0.57512172 0.57631099 0.15867733 0.57541055 0.32718055 0.15863580 0.32438414 0.57713625 0.15955533 0.82475677 0.32675009 0.15875499 0.32516204 0.82685483 0.15865085 0.07473460 0.07667474 0.15838446 0.07626561 0.82459845 0.16005815 0.82527779 0.07697487 0.15841178 0.41119923 0.40655820 0.23770695 0.40925661 0.15840016 0.23756915 0.15886428 0.40545724 0.23635992 0.65873967 0.15914661 0.23795333 0.15866795 0.65643777 0.23886888 0.90694617 0.91092951 0.23746323 0.90579821 0.65955213 0.23664154 0.65796401 0.90971995 0.23750953 0.15876020 0.15871778 0.23751151 0.90820506 0.40885134 0.23760954 0.90855079 0.15940710 0.23766833 0.65898298 0.40883201 0.23867065 0.40873961 0.90893565 0.23751265 0.41008870 0.65884669 0.23803492 0.15912397 0.91005965 0.23767943 0.65842857 0.65898749 0.23764068 0.62522238 0.33536208 0.31808007 0.45925110 0.58495964 0.31138693 0.23969718 0.53399884 0.32459850 0.13867230 0.69887860 0.32711443 0.45551265 0.59772954 0.34668560 0.14873062 0.61489245 0.31239682 0.62407717 0.33986877 0.35212932 0.37255364 0.42499850 0.35464352 0.47804183 0.45926104 0.37289183 position of ions in cartesian coordinates (Angst): 10.96034266 6.34613202 0.04990159 9.57580062 8.74849325 0.04915320 8.19049929 6.34699923 0.05810105 6.80381294 8.74774126 0.05840494 12.34532291 3.94554966 0.04945825 10.96122706 1.54760955 0.04936673 9.57681496 3.94617530 0.05180365 2.64505874 1.54694119 0.04524855 15.11931444 8.74799973 0.05900603 13.73143330 6.34739500 0.05437130 12.34563517 8.74753972 0.05426148 5.41843007 6.34686836 0.05556158 8.19043382 1.54662703 0.05127199 6.80488094 3.94641668 0.05908447 5.41727171 1.54557009 0.05471964 4.03149825 3.94498384 0.05462812 12.34633468 7.14479748 2.34826792 10.95939743 4.74308252 2.34942770 9.57282233 7.14828379 2.34830424 13.73461777 4.74502827 2.34411546 10.95989845 9.54465079 2.35132221 4.03329658 2.34412292 2.34805119 8.19011268 9.54554114 2.34412156 12.34650226 2.34134914 2.34499953 8.18346453 4.74833389 2.35844208 6.79784418 7.14097434 2.36553465 5.41711880 4.74613543 2.35886334 15.12248444 7.14179018 2.35955740 9.57465305 2.34342940 2.34924467 13.73094917 9.54303754 2.34997388 6.80070792 2.34440463 2.35172778 16.50469091 9.53453595 2.35931075 5.42117437 3.13671503 4.60913835 4.02691705 5.53593012 4.60844951 2.63596828 3.13583274 4.59339862 12.33996823 5.53285341 4.59728525 6.80639027 0.74083617 4.60607245 10.95781099 7.93509231 4.60474969 4.02791182 0.73804165 4.60288569 13.73002495 7.94257518 4.60572207 9.57106642 5.53347069 4.60995937 8.19322685 3.14143581 4.60875282 6.79573914 5.54139445 4.63546739 10.95531682 3.13730274 4.61221558 8.18866576 7.93907638 4.60919006 1.25361740 0.73619527 4.60145079 5.41666821 7.91741166 4.65007552 9.57647721 0.73907698 4.60224450 6.81265857 3.90358317 6.90596055 5.41546959 1.52088483 6.90195713 4.00894351 3.89301227 6.86682608 8.18560082 1.52805190 6.91311848 5.39806449 6.30281085 6.93971742 15.10491095 8.74632244 6.89887989 13.69868604 6.33271349 6.87500782 12.33776591 8.73470880 6.90022502 2.64000206 1.52393447 6.90028254 12.33562359 3.92560084 6.90313055 10.95667533 1.53055300 6.90483854 9.57241657 3.92541524 6.93395836 9.57029260 8.72717832 6.90031566 8.19889452 6.32594018 6.91548887 6.80906020 8.73797045 6.90516103 10.95299393 6.32729208 6.90403525 8.79083944 3.21999107 9.24099365 8.33436398 5.61651101 9.04654178 5.61769341 5.12720906 9.43036977 5.41164331 6.71030800 9.50346361 8.36370545 5.73912167 10.07205333 5.05758598 5.90391196 9.07588152 8.80312522 3.26326221 10.23020653 6.48642169 4.08063838 10.30325011 7.84589116 4.40961139 10.83340755 -------------------------------------------------------------------------------------------------------- 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 4538 (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 : 9000 total energy-change (2. order) : 0.4233280E+04 (-0.2539425E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14250.991137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005120 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750317 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407406.38236917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.43848716 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00273044 eigenvalues EBANDS = 2477.42826309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.27970445 eV energy without entropy = 4233.28243489 energy(sigma->0) = 4233.28061459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4337453E+04 (-0.3935123E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14250.991137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005120 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750317 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407406.38236917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.43848716 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00282620 eigenvalues EBANDS = -1860.02438368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.17303808 eV energy without entropy = -104.17021188 energy(sigma->0) = -104.17209602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3225933E+03 (-0.3020297E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14250.991137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005120 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750317 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407406.38236917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.43848716 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01013701 eigenvalues EBANDS = -2182.63068651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.76637769 eV energy without entropy = -426.77651471 energy(sigma->0) = -426.76975670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.8481500E+01 (-0.8374697E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14250.991137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005120 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750317 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407406.38236917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.43848716 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01366049 eigenvalues EBANDS = -2191.11571043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.24787814 eV energy without entropy = -435.26153863 energy(sigma->0) = -435.25243164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.3042367E+00 (-0.3031619E+00) number of electron 674.0000010 magnetization 69.7890915 augmentation part 188.6843002 magnetization 54.5868690 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14250.991137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99390E+01 rms(broyden)= 0.99386E+01 rms(prec ) = 0.10006E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750317 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407406.38236917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.43848716 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01392137 eigenvalues EBANDS = -2191.42020803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.55211486 eV energy without entropy = -435.56603622 energy(sigma->0) = -435.55675531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9722 total energy-change (2. order) : 0.5640999E+02 (-0.1140270E+02) number of electron 674.0000010 magnetization 66.4023021 augmentation part 198.5176759 magnetization 48.1310319 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.000007 electrons x Angstroem Tr[quadrupol] -14241.981862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.000055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67392E+01 rms(broyden)= 0.67390E+01 rms(prec ) = 0.69184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0659 1.0659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65243776 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406679.08693878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.64261110 PAW double counting = 52078.34889420 -50369.63498434 entropy T*S EENTRO = 0.00084665 eigenvalues EBANDS = -2779.35361872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.14212520 eV energy without entropy = -379.14297185 energy(sigma->0) = -379.14240741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9850 total energy-change (2. order) :-0.1126008E+03 (-0.1529694E+02) number of electron 674.0000010 magnetization 63.2651986 augmentation part 194.6569992 magnetization 52.4902917 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.295570 electrons x Angstroem Tr[quadrupol] -14267.659088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002556 eV added-field ion interaction 6.747573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88596E+01 rms(broyden)= 0.88594E+01 rms(prec ) = 0.98413E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8931 1.4264 0.3597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.39740003 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407514.06007244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.16021806 PAW double counting = 57292.90473921 -55630.76100340 entropy T*S EENTRO = -0.00906379 eigenvalues EBANDS = -2003.66372164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -491.74287704 eV energy without entropy = -491.73381324 energy(sigma->0) = -491.73985577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9776 total energy-change (2. order) : 0.1112554E+03 (-0.5664840E+01) number of electron 674.0000011 magnetization 60.9820750 augmentation part 201.5814592 magnetization 45.9172906 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.605081 electrons x Angstroem Tr[quadrupol] -14252.004207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010711 eV added-field ion interaction -4.786742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27033E+01 rms(broyden)= 0.27031E+01 rms(prec ) = 0.31670E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 1.9481 0.6511 0.3236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.85492981 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406881.37637127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.33689729 PAW double counting = 60497.71955973 -58870.47172494 entropy T*S EENTRO = -0.00875037 eigenvalues EBANDS = -2483.83064418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.48747699 eV energy without entropy = -380.47872662 energy(sigma->0) = -380.48456020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10379 total energy-change (2. order) :-0.1369553E+03 (-0.4196674E+01) number of electron 674.0000010 magnetization 59.3563732 augmentation part 196.9799248 magnetization 47.1765725 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 3.014860 electrons x Angstroem Tr[quadrupol] -14256.614448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.265912 eV added-field ion interaction 23.850295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88820E+01 rms(broyden)= 0.88818E+01 rms(prec ) = 0.12315E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8343 2.1486 0.7338 0.3181 0.1365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.23676652 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406967.81915648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.48858375 PAW double counting = 61392.60668947 -59768.81039375 entropy T*S EENTRO = 0.00365922 eigenvalues EBANDS = -2559.43755307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -517.44277741 eV energy without entropy = -517.44643663 energy(sigma->0) = -517.44399715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10359 total energy-change (2. order) : 0.1402221E+03 (-0.2366380E+01) number of electron 674.0000010 magnetization 58.2245183 augmentation part 201.2826385 magnetization 41.6016639 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.672228 electrons x Angstroem Tr[quadrupol] -14254.641132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013220 eV added-field ion interaction -5.317938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24204E+01 rms(broyden)= 0.24199E+01 rms(prec ) = 0.26421E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7611 2.1413 0.7219 0.5418 0.2877 0.1127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.32122547 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406979.18100903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.25885640 PAW double counting = 62065.14574468 -60447.68903144 entropy T*S EENTRO = 0.00167625 eigenvalues EBANDS = -2375.36676735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.22067809 eV energy without entropy = -377.22235434 energy(sigma->0) = -377.22123684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10007 total energy-change (2. order) : 0.1425865E+01 (-0.5571719E+00) number of electron 674.0000011 magnetization 56.9718219 augmentation part 201.0921758 magnetization 40.0606350 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.169567 electrons x Angstroem Tr[quadrupol] -14254.781982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000841 eV added-field ion interaction -4.882886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13711E+01 rms(broyden)= 0.13710E+01 rms(prec ) = 0.14944E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7221 2.0228 0.7979 0.7979 0.3210 0.2807 0.1121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.76865558 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406986.25870274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.66399593 PAW double counting = 62101.77367836 -60483.27984350 entropy T*S EENTRO = 0.00394192 eigenvalues EBANDS = -2365.75516588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.79481338 eV energy without entropy = -375.79875531 energy(sigma->0) = -375.79612736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10274 total energy-change (2. order) :-0.4996112E+01 (-0.2703895E+00) number of electron 674.0000010 magnetization 55.8212472 augmentation part 200.9178623 magnetization 39.8646426 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.194591 electrons x Angstroem Tr[quadrupol] -14254.146407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001108 eV added-field ion interaction -3.861745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14340E+01 rms(broyden)= 0.14340E+01 rms(prec ) = 0.15189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6969 2.0161 0.8490 0.8490 0.4934 0.2792 0.2792 0.1123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.78953046 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406974.63555041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.81523159 PAW double counting = 61877.80111377 -60255.57751725 entropy T*S EENTRO = -0.00785767 eigenvalues EBANDS = -2384.26450281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.79092539 eV energy without entropy = -380.78306772 energy(sigma->0) = -380.78830617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10228 total energy-change (2. order) :-0.1159070E+01 (-0.9805585E-01) number of electron 674.0000010 magnetization 53.2772245 augmentation part 200.7343324 magnetization 37.2120507 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.271955 electrons x Angstroem Tr[quadrupol] -14253.927462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002164 eV added-field ion interaction -13.511155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11864E+01 rms(broyden)= 0.11864E+01 rms(prec ) = 0.12527E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7037 2.1162 0.9893 0.7756 0.7756 0.3217 0.3217 0.1122 0.2172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.13906408 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406990.78930370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.81695428 PAW double counting = 61900.59706511 -60278.05906658 entropy T*S EENTRO = -0.00373967 eigenvalues EBANDS = -2358.93959561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94999514 eV energy without entropy = -381.94625547 energy(sigma->0) = -381.94874858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10099 total energy-change (2. order) :-0.1841973E+01 (-0.4274833E-01) number of electron 674.0000010 magnetization 49.9672573 augmentation part 200.5703488 magnetization 34.1254117 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.176058 electrons x Angstroem Tr[quadrupol] -14255.775229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000907 eV added-field ion interaction -4.019224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82921E+00 rms(broyden)= 0.82919E+00 rms(prec ) = 0.84706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7372 2.1426 1.0903 1.0903 0.7082 0.6501 0.3137 0.3137 0.1123 0.2135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.63225200 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407040.10587373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.04198997 PAW double counting = 62089.90286153 -60469.07669783 entropy T*S EENTRO = -0.01190574 eigenvalues EBANDS = -2317.46322160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.79196847 eV energy without entropy = -383.78006273 energy(sigma->0) = -383.78799989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.4875193E+01 (-0.1060577E+00) number of electron 674.0000010 magnetization 46.1623147 augmentation part 200.3954551 magnetization 30.6122694 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.220132 electrons x Angstroem Tr[quadrupol] -14256.741938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001418 eV added-field ion interaction -12.250117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79193E+00 rms(broyden)= 0.79190E+00 rms(prec ) = 0.83002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7489 2.1169 1.5641 1.1821 0.6738 0.6738 0.1123 0.3430 0.3056 0.3056 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.40084880 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407086.18027136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.89719180 PAW double counting = 62045.52217208 -60424.43996203 entropy T*S EENTRO = -0.00772062 eigenvalues EBANDS = -2265.14804749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.66716188 eV energy without entropy = -388.65944126 energy(sigma->0) = -388.66458834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11776 total energy-change (2. order) :-0.4933008E+01 (-0.1611923E+00) number of electron 674.0000010 magnetization 41.4300315 augmentation part 200.1989917 magnetization 27.1387203 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.238106 electrons x Angstroem Tr[quadrupol] -14257.727065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001659 eV added-field ion interaction -16.092011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71727E+00 rms(broyden)= 0.71725E+00 rms(prec ) = 0.76137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8382 2.4106 2.4106 0.9526 0.7932 0.7932 0.6444 0.1123 0.3116 0.3116 0.2114 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.55871367 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407124.23113700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.06079308 PAW double counting = 61923.17157924 -60301.43494489 entropy T*S EENTRO = -0.00669308 eigenvalues EBANDS = -2226.00710800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.60017004 eV energy without entropy = -393.59347696 energy(sigma->0) = -393.59793901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12229 total energy-change (2. order) :-0.5859778E+01 (-0.2411299E+00) number of electron 674.0000010 magnetization 36.1114676 augmentation part 200.1014756 magnetization 23.2780047 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.164471 electrons x Angstroem Tr[quadrupol] -14258.727372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000791 eV added-field ion interaction -11.606248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68372E+00 rms(broyden)= 0.68371E+00 rms(prec ) = 0.72299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9086 3.3953 2.6126 0.8938 0.8938 0.7756 0.7756 0.1123 0.3202 0.3202 0.3291 0.2125 0.2617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.04534381 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407140.50212622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.46491117 PAW double counting = 61686.26611883 -60063.06544154 entropy T*S EENTRO = -0.01174906 eigenvalues EBANDS = -2217.94563153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.45994760 eV energy without entropy = -399.44819854 energy(sigma->0) = -399.45603125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12362 total energy-change (2. order) :-0.5286301E+01 (-0.2644108E+00) number of electron 674.0000010 magnetization 32.9582513 augmentation part 200.0987543 magnetization 22.1043397 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.096030 electrons x Angstroem Tr[quadrupol] -14259.438217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000270 eV added-field ion interaction -6.490046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69638E+00 rms(broyden)= 0.69637E+00 rms(prec ) = 0.76644E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9366 4.3689 2.4330 1.0042 1.0042 0.7106 0.7106 0.4415 0.1123 0.3288 0.3288 0.2865 0.2106 0.2355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.16206720 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407143.53165790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.08221022 PAW double counting = 61485.16869547 -59860.70680529 entropy T*S EENTRO = -0.01186004 eigenvalues EBANDS = -2223.19752522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.74624862 eV energy without entropy = -404.73438858 energy(sigma->0) = -404.74229527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11351 total energy-change (2. order) :-0.2862451E+01 (-0.9652940E-01) number of electron 674.0000010 magnetization 30.1100772 augmentation part 200.0548919 magnetization 20.3260561 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.088108 electrons x Angstroem Tr[quadrupol] -14259.691214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000227 eV added-field ion interaction -5.691780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62592E+00 rms(broyden)= 0.62591E+00 rms(prec ) = 0.68500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9515 5.0385 2.3499 1.0818 1.0818 0.6974 0.6974 0.5643 0.1123 0.3866 0.3114 0.3114 0.2673 0.2107 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.96037610 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407142.55701049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.99199653 PAW double counting = 61457.37007958 -59832.81141285 entropy T*S EENTRO = -0.00852544 eigenvalues EBANDS = -2225.84282952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.60869916 eV energy without entropy = -407.60017372 energy(sigma->0) = -407.60585734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11300 total energy-change (2. order) :-0.2205035E+01 (-0.6804067E-01) number of electron 674.0000010 magnetization 24.1825553 augmentation part 200.0170592 magnetization 15.2787128 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.095950 electrons x Angstroem Tr[quadrupol] -14259.752084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000269 eV added-field ion interaction -5.912080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50072E+00 rms(broyden)= 0.50072E+00 rms(prec ) = 0.53319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1373 7.5025 2.2043 1.3711 1.3711 0.8197 0.8197 0.7058 0.5338 0.1123 0.3117 0.3117 0.3316 0.2579 0.2121 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.74003433 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407137.04531317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.15350282 PAW double counting = 61479.65059822 -59855.43449495 entropy T*S EENTRO = -0.00984987 eigenvalues EBANDS = -2231.15683810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.81373379 eV energy without entropy = -409.80388391 energy(sigma->0) = -409.81045049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12736 total energy-change (2. order) :-0.3114739E+01 (-0.1766750E+00) number of electron 674.0000010 magnetization 21.3106349 augmentation part 200.0501091 magnetization 14.9617440 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.089486 electrons x Angstroem Tr[quadrupol] -14259.356139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction -4.712825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51276E+00 rms(broyden)= 0.51274E+00 rms(prec ) = 0.53092E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1521 8.3901 2.1982 1.4546 1.4546 0.8559 0.8559 0.6871 0.5545 0.1123 0.3388 0.3130 0.3130 0.2622 0.2414 0.2109 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.93932422 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407103.42890782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.36520088 PAW double counting = 61504.97500868 -59881.59656282 entropy T*S EENTRO = -0.03047612 eigenvalues EBANDS = -2265.44068640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.92847244 eV energy without entropy = -412.89799632 energy(sigma->0) = -412.91831373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10916 total energy-change (2. order) :-0.1110322E+01 (-0.2731508E-01) number of electron 674.0000010 magnetization 20.5721276 augmentation part 200.0610691 magnetization 15.6994221 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.073014 electrons x Angstroem Tr[quadrupol] -14259.066962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000156 eV added-field ion interaction -3.627477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53296E+00 rms(broyden)= 0.53296E+00 rms(prec ) = 0.56018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0851 8.3350 2.1917 1.4536 1.4536 0.8520 0.8520 0.6906 0.5542 0.1123 0.3400 0.3141 0.3141 0.2659 0.2491 0.2114 0.1924 0.0652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.02475004 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407083.58632188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.20525586 PAW double counting = 61492.63515478 -59869.48048075 entropy T*S EENTRO = -0.02830882 eigenvalues EBANDS = -2286.09747079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.03879464 eV energy without entropy = -414.01048581 energy(sigma->0) = -414.02935836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) :-0.4179670E+00 (-0.4125134E-02) number of electron 674.0000010 magnetization 20.6057121 augmentation part 200.0670015 magnetization 16.1176493 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.057251 electrons x Angstroem Tr[quadrupol] -14259.056368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction -2.331862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54456E+00 rms(broyden)= 0.54456E+00 rms(prec ) = 0.57662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0527 8.2202 2.1685 1.4630 1.4630 0.8478 0.8478 0.4716 0.6898 0.5548 0.3450 0.3193 0.3193 0.1123 0.2723 0.2523 0.2095 0.1964 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.32042539 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407079.48334343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.78840121 PAW double counting = 61480.67703093 -59857.48130594 entropy T*S EENTRO = -0.02538661 eigenvalues EBANDS = -2291.54121011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.45676161 eV energy without entropy = -414.43137500 energy(sigma->0) = -414.44829941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11290 total energy-change (2. order) :-0.1237541E-01 (-0.8309664E-03) number of electron 674.0000010 magnetization 20.6108432 augmentation part 200.0679363 magnetization 16.1084501 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.054055 electrons x Angstroem Tr[quadrupol] -14259.070900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction -2.040416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54448E+00 rms(broyden)= 0.54448E+00 rms(prec ) = 0.57769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0326 8.4601 2.1581 1.4996 1.4996 0.8520 0.8520 0.6556 0.6985 0.5530 0.3428 0.3223 0.3223 0.1123 0.2712 0.2545 0.2109 0.1922 0.1815 0.1815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.61188154 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407079.61883203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.77712092 PAW double counting = 61481.43422187 -59858.24535631 entropy T*S EENTRO = -0.02547526 eigenvalues EBANDS = -2291.69132469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.46913703 eV energy without entropy = -414.44366176 energy(sigma->0) = -414.46064527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10353 total energy-change (2. order) : 0.8409047E-02 (-0.6968987E-03) number of electron 674.0000010 magnetization 20.8162494 augmentation part 200.0836622 magnetization 16.2964598 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.059333 electrons x Angstroem Tr[quadrupol] -14258.963075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction -2.062641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54000E+00 rms(broyden)= 0.54000E+00 rms(prec ) = 0.55998E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0212 8.3791 2.1599 1.5124 1.5124 1.0761 0.8574 0.8574 0.6881 0.5564 0.3130 0.3130 0.1123 0.3421 0.3143 0.3143 0.2644 0.2502 0.2110 0.1955 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.58963884 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407075.33788985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73614556 PAW double counting = 61479.38050899 -59856.16342463 entropy T*S EENTRO = -0.02654947 eigenvalues EBANDS = -2295.92778435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.46072798 eV energy without entropy = -414.43417851 energy(sigma->0) = -414.45187815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10352 total energy-change (2. order) :-0.5604395E-01 (-0.2038439E-03) number of electron 674.0000010 magnetization 21.3975192 augmentation part 200.0856750 magnetization 16.7813869 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.064590 electrons x Angstroem Tr[quadrupol] -14258.938460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction -2.438071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53809E+00 rms(broyden)= 0.53809E+00 rms(prec ) = 0.55584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0415 8.1897 1.9841 2.1278 1.5552 1.5552 0.8561 0.8561 0.6848 0.4910 0.4910 0.5520 0.1123 0.3333 0.3333 0.3450 0.2968 0.2575 0.2229 0.2229 0.2112 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.21419047 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407074.66838960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67065966 PAW double counting = 61478.10047427 -59854.85278631 entropy T*S EENTRO = -0.02739114 eigenvalues EBANDS = -2296.24215622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51677193 eV energy without entropy = -414.48938079 energy(sigma->0) = -414.50764155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11130 total energy-change (2. order) :-0.5079347E-02 (-0.3631709E-03) number of electron 674.0000010 magnetization 24.8194908 augmentation part 200.0895472 magnetization 19.9097299 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.068190 electrons x Angstroem Tr[quadrupol] -14258.891254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000136 eV added-field ion interaction -2.777426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53627E+00 rms(broyden)= 0.53627E+00 rms(prec ) = 0.55278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1262 7.8547 4.2611 2.1085 1.5833 1.5833 0.8347 0.8347 0.7416 0.7416 0.7358 0.5485 0.4055 0.4055 0.1123 0.3231 0.2987 0.2987 0.2559 0.2222 0.2222 0.1935 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.87482150 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407073.54381881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.65379896 PAW double counting = 61481.22856427 -59857.97227531 entropy T*S EENTRO = -0.02924956 eigenvalues EBANDS = -2297.02231928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.52185128 eV energy without entropy = -414.49260172 energy(sigma->0) = -414.51210143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16102 total energy-change (2. order) : 0.7783271E-01 (-0.6985909E-02) number of electron 674.0000010 magnetization 28.7467175 augmentation part 200.1277593 magnetization 21.9366571 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.058344 electrons x Angstroem Tr[quadrupol] -14258.589771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000100 eV added-field ion interaction -2.376410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53151E+00 rms(broyden)= 0.53150E+00 rms(prec ) = 0.54264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1735 7.6518 6.1177 2.1174 1.5593 1.5593 0.8422 0.8422 0.8263 0.8263 0.7721 0.5526 0.4892 0.4086 0.1123 0.3501 0.3078 0.3078 0.2536 0.2358 0.2358 0.1935 0.2192 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.27587315 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407063.17583943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.80624860 PAW double counting = 61477.21801033 -59853.74185865 entropy T*S EENTRO = -0.02669229 eigenvalues EBANDS = -2308.08838722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44401857 eV energy without entropy = -414.41732627 energy(sigma->0) = -414.43512114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16420 total energy-change (2. order) : 0.3194416E+00 (-0.8375063E-02) number of electron 674.0000010 magnetization 31.9246637 augmentation part 200.1545072 magnetization 23.2690668 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.062912 electrons x Angstroem Tr[quadrupol] -14258.119235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction -2.562470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59043E+00 rms(broyden)= 0.59042E+00 rms(prec ) = 0.59657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1935 7.7111 7.3124 2.0958 1.5577 1.5577 0.9336 0.9336 0.8359 0.8359 0.7127 0.5752 0.4991 0.4467 0.1123 0.3633 0.3104 0.3104 0.2512 0.2512 0.2473 0.2181 0.2098 0.1933 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.08979774 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407049.00171948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.34193210 PAW double counting = 61476.31743536 -59852.57865088 entropy T*S EENTRO = -0.01228963 eigenvalues EBANDS = -2322.56970907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.12457692 eV energy without entropy = -414.11228729 energy(sigma->0) = -414.12048038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14938 total energy-change (2. order) : 0.2493174E+00 (-0.4300236E-02) number of electron 674.0000010 magnetization 26.8012788 augmentation part 200.1592493 magnetization 17.2745963 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.075558 electrons x Angstroem Tr[quadrupol] -14257.744962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000167 eV added-field ion interaction -3.077522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69748E+00 rms(broyden)= 0.69748E+00 rms(prec ) = 0.70428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1139 8.4397 5.1066 2.0832 1.5619 1.5619 0.6593 0.8492 0.8492 0.8126 0.8126 0.8209 0.5948 0.5948 0.3967 0.3967 0.1123 0.3086 0.3086 0.2798 0.2607 0.2238 0.2238 0.2107 0.1934 0.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.57469403 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407038.58362011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.81074230 PAW double counting = 61493.65628252 -59869.86542685 entropy T*S EENTRO = -0.00756417 eigenvalues EBANDS = -2332.74899416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.87525950 eV energy without entropy = -413.86769532 energy(sigma->0) = -413.87273811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15808 total energy-change (2. order) :-0.5933585E+00 (-0.7861001E-02) number of electron 674.0000010 magnetization 18.2402412 augmentation part 200.1294893 magnetization 10.2460495 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.073726 electrons x Angstroem Tr[quadrupol] -14258.008804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction -3.002908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57895E+00 rms(broyden)= 0.57895E+00 rms(prec ) = 0.58965E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1651 10.5548 2.7343 2.7343 1.8873 1.7379 1.7379 0.8775 0.8775 0.7480 0.7480 0.7838 0.7838 0.6346 0.3967 0.3967 0.1123 0.3400 0.3058 0.3058 0.3094 0.2559 0.2211 0.2211 0.2107 0.1935 0.1839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.64931659 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407045.87145736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94074204 PAW double counting = 61470.17750528 -59846.41216076 entropy T*S EENTRO = -0.01698750 eigenvalues EBANDS = -2325.22420319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.46861796 eV energy without entropy = -414.45163047 energy(sigma->0) = -414.46295547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17585 total energy-change (2. order) :-0.7130890E+00 (-0.2499935E-01) number of electron 674.0000010 magnetization 9.6243910 augmentation part 200.0706614 magnetization 5.8755341 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.085078 electrons x Angstroem Tr[quadrupol] -14257.670614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000212 eV added-field ion interaction -3.211471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66750E+00 rms(broyden)= 0.66747E+00 rms(prec ) = 0.68763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2950 13.7986 3.1244 3.1244 1.9251 1.9251 1.6647 1.0023 1.0023 0.8078 0.8078 0.6453 0.6453 0.6179 0.4441 0.4441 0.1123 0.3511 0.3511 0.3047 0.3047 0.2738 0.2585 0.2213 0.2213 0.2109 0.1934 0.1836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.44070045 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407028.69918562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.83802008 PAW double counting = 61461.59875036 -59838.20767406 entropy T*S EENTRO = -0.01870874 eigenvalues EBANDS = -2341.42223639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.18170698 eV energy without entropy = -415.16299824 energy(sigma->0) = -415.17547073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17201 total energy-change (2. order) :-0.5988551E+00 (-0.2001587E-01) number of electron 674.0000010 magnetization 5.5084421 augmentation part 200.0986018 magnetization 4.0862013 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.064487 electrons x Angstroem Tr[quadrupol] -14257.278336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction -1.856976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44708E+00 rms(broyden)= 0.44706E+00 rms(prec ) = 0.45752E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3192 15.5973 3.1159 3.1159 1.8378 1.8378 1.7598 1.0640 1.0640 0.7540 0.7540 0.6045 0.6045 0.5546 0.5546 0.5086 0.1123 0.3622 0.3622 0.3050 0.3050 0.2645 0.2645 0.2226 0.2226 0.2117 0.1937 0.2013 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.79528574 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407006.39885508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.91005798 PAW double counting = 61436.96104098 -59814.07322509 entropy T*S EENTRO = 0.01750867 eigenvalues EBANDS = -2364.28100217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78056203 eV energy without entropy = -415.79807070 energy(sigma->0) = -415.78639825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15145 total energy-change (2. order) :-0.4340060E+00 (-0.4674084E-02) number of electron 674.0000010 magnetization 5.4646184 augmentation part 200.1252011 magnetization 4.5785583 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.043579 electrons x Angstroem Tr[quadrupol] -14257.188984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction -1.124889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28938E+00 rms(broyden)= 0.28937E+00 rms(prec ) = 0.29555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2829 15.6326 3.1097 3.1097 1.8388 1.8388 1.7207 1.0763 1.0763 0.6882 0.6882 0.6012 0.6012 0.5889 0.5889 0.5040 0.1123 0.2789 0.2789 0.3525 0.3525 0.3038 0.3038 0.2670 0.2610 0.2210 0.2210 0.2109 0.1934 0.1836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.52743892 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -407000.50682546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.42416639 PAW double counting = 61427.51411163 -59804.87993093 entropy T*S EENTRO = 0.00899054 eigenvalues EBANDS = -2370.59114607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21456804 eV energy without entropy = -416.22355858 energy(sigma->0) = -416.21756489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12164 total energy-change (2. order) :-0.8400443E-01 (-0.7004728E-03) number of electron 674.0000010 magnetization 6.5742567 augmentation part 200.1267984 magnetization 5.7096353 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.038138 electrons x Angstroem Tr[quadrupol] -14257.140881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction -0.870665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25979E+00 rms(broyden)= 0.25979E+00 rms(prec ) = 0.26829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2751 15.5471 3.1544 3.1544 1.9809 1.9809 1.5087 1.0604 1.0604 0.6839 0.6839 0.7156 0.7156 0.6534 0.6534 0.5897 0.4649 0.4649 0.1123 0.3628 0.3357 0.3063 0.3063 0.2807 0.2575 0.2214 0.2214 0.2108 0.1934 0.1829 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.78167608 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406999.22118242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37178586 PAW double counting = 61439.93943986 -59817.38166324 entropy T*S EENTRO = 0.00804651 eigenvalues EBANDS = -2372.08530207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29857248 eV energy without entropy = -416.30661899 energy(sigma->0) = -416.30125465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13998 total energy-change (2. order) :-0.1453443E+00 (-0.1781258E-02) number of electron 674.0000010 magnetization 4.9074091 augmentation part 200.1296334 magnetization 3.8827500 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.040419 electrons x Angstroem Tr[quadrupol] -14256.849930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction -0.922734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24481E+00 rms(broyden)= 0.24481E+00 rms(prec ) = 0.25403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3368 17.3690 3.1232 3.1232 2.2682 2.2682 1.3347 1.1938 1.1938 0.9154 0.9154 0.7381 0.7381 0.5872 0.5872 0.5934 0.5054 0.5054 0.1123 0.3705 0.3705 0.3070 0.3070 0.2863 0.2711 0.2546 0.2212 0.2212 0.2108 0.1934 0.1837 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.72960147 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406989.93167921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.21930070 PAW double counting = 61481.27268680 -59858.93202925 entropy T*S EENTRO = 0.00977515 eigenvalues EBANDS = -2381.10019937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44391676 eV energy without entropy = -416.45369191 energy(sigma->0) = -416.44717515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15414 total energy-change (2. order) :-0.3090755E+00 (-0.5063129E-02) number of electron 674.0000010 magnetization 1.9387979 augmentation part 200.1891684 magnetization 1.2452599 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.039580 electrons x Angstroem Tr[quadrupol] -14255.839225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction -0.549297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16548E+00 rms(broyden)= 0.16548E+00 rms(prec ) = 0.18964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4034 19.7572 2.9930 2.9930 2.5308 2.5308 1.3324 1.3324 1.2919 0.8716 0.8716 0.7901 0.7901 0.6615 0.6615 0.5883 0.5883 0.4470 0.4470 0.1123 0.3486 0.3486 0.3056 0.3056 0.2974 0.2565 0.2565 0.2212 0.2212 0.2108 0.1934 0.1837 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.10304001 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406951.04208140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63691063 PAW double counting = 61562.65959059 -59941.20130917 entropy T*S EENTRO = 0.00482561 eigenvalues EBANDS = -2419.20259546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75299226 eV energy without entropy = -416.75781787 energy(sigma->0) = -416.75460080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15480 total energy-change (2. order) :-0.2452372E+00 (-0.5152176E-02) number of electron 674.0000010 magnetization 1.2411150 augmentation part 200.2491869 magnetization 1.1906405 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.018707 electrons x Angstroem Tr[quadrupol] -14254.726554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.929381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14635E+00 rms(broyden)= 0.14634E+00 rms(prec ) = 0.17253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4112 20.5908 2.9571 2.9571 2.6486 2.6486 1.4220 1.4220 1.3063 0.8881 0.8881 0.7969 0.7969 0.6821 0.6821 0.5891 0.5891 0.4463 0.4463 0.4296 0.1123 0.3476 0.3188 0.3040 0.3040 0.2991 0.2576 0.2414 0.2108 0.2215 0.2215 0.1934 0.1837 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.72299161 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406911.63441429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.11723077 PAW double counting = 61598.92629681 -59978.02890411 entropy T*S EENTRO = 0.00017745 eigenvalues EBANDS = -2457.39023467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99822948 eV energy without entropy = -416.99840693 energy(sigma->0) = -416.99828863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13216 total energy-change (2. order) :-0.9154113E-01 (-0.1311380E-02) number of electron 674.0000010 magnetization 1.3239315 augmentation part 200.2518216 magnetization 1.4207993 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.013349 electrons x Angstroem Tr[quadrupol] -14254.187977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.862371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97506E-01 rms(broyden)= 0.97503E-01 rms(prec ) = 0.10410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4153 21.1437 2.9361 2.9361 2.7570 2.7570 1.4435 1.4435 1.3518 0.9012 0.9012 0.8516 0.8516 0.6906 0.6906 0.5783 0.5783 0.5556 0.5002 0.5002 0.1123 0.3642 0.3642 0.3063 0.3063 0.2998 0.2998 0.2571 0.2446 0.2213 0.2213 0.2108 0.1934 0.1836 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.79000718 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406895.33537963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96378205 PAW double counting = 61618.43569444 -59997.63780462 entropy T*S EENTRO = 0.00011774 eigenvalues EBANDS = -2473.59481472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08977062 eV energy without entropy = -417.08988835 energy(sigma->0) = -417.08980986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12171 total energy-change (2. order) :-0.1586402E+00 (-0.7735945E-03) number of electron 674.0000010 magnetization 1.0454433 augmentation part 200.2409843 magnetization 1.1094739 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.011825 electrons x Angstroem Tr[quadrupol] -14253.776516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.834473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89875E-01 rms(broyden)= 0.89874E-01 rms(prec ) = 0.94300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4197 21.8675 2.9050 2.9050 2.8201 2.8201 1.4009 1.4009 1.4211 0.9458 0.9458 0.8911 0.8911 0.7591 0.7591 0.5813 0.5813 0.5982 0.5982 0.4584 0.4584 0.1123 0.3456 0.3456 0.3058 0.3058 0.2930 0.2757 0.2568 0.2415 0.2214 0.2214 0.2108 0.1934 0.1836 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81790600 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406885.03585579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78917084 PAW double counting = 61630.09597343 -60009.29373673 entropy T*S EENTRO = -0.00081070 eigenvalues EBANDS = -2483.90968479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24841081 eV energy without entropy = -417.24760010 energy(sigma->0) = -417.24814057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11547 total energy-change (2. order) :-0.6768894E-01 (-0.4827148E-03) number of electron 674.0000010 magnetization 0.6667049 augmentation part 200.2313843 magnetization 0.7639491 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.015051 electrons x Angstroem Tr[quadrupol] -14253.450850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -1.062122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87871E-01 rms(broyden)= 0.87870E-01 rms(prec ) = 0.92972E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 22.4401 2.8867 2.8867 2.7937 2.7937 1.6855 1.3215 1.3215 1.1106 1.1106 0.8498 0.8498 0.8103 0.8103 0.5838 0.5838 0.6815 0.6158 0.4795 0.4795 0.1123 0.3602 0.3602 0.3053 0.3053 0.3018 0.3018 0.2587 0.2549 0.2392 0.2213 0.2213 0.2108 0.1934 0.1836 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.59025464 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406876.52480513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71624870 PAW double counting = 61627.95552520 -60007.08341660 entropy T*S EENTRO = -0.00043438 eigenvalues EBANDS = -2492.25809912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31609975 eV energy without entropy = -417.31566537 energy(sigma->0) = -417.31595496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11244 total energy-change (2. order) :-0.3613180E-01 (-0.3454299E-03) number of electron 674.0000010 magnetization 0.4232641 augmentation part 200.2221760 magnetization 0.5637245 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.021151 electrons x Angstroem Tr[quadrupol] -14253.198598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -1.492592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86947E-01 rms(broyden)= 0.86947E-01 rms(prec ) = 0.91486E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4137 22.7563 2.8845 2.8845 2.7588 2.7588 2.3051 1.1899 1.1899 1.2083 1.2083 0.8479 0.8479 0.8505 0.8505 0.7422 0.5823 0.5823 0.6000 0.4912 0.4912 0.3997 0.1123 0.3435 0.3435 0.3051 0.3051 0.2958 0.2766 0.2573 0.2418 0.2214 0.2214 0.2108 0.1836 0.1934 0.1680 0.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.15977854 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406870.66894712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69836411 PAW double counting = 61615.60548333 -59994.58122162 entropy T*S EENTRO = -0.00033175 eigenvalues EBANDS = -2497.85398398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35223155 eV energy without entropy = -417.35189980 energy(sigma->0) = -417.35212096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11421 total energy-change (2. order) :-0.3922684E-01 (-0.3893003E-03) number of electron 674.0000010 magnetization 0.4927921 augmentation part 200.2158152 magnetization 0.6445520 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.031773 electrons x Angstroem Tr[quadrupol] -14252.899151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -2.147311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72789E-01 rms(broyden)= 0.72788E-01 rms(prec ) = 0.74334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4235 22.9427 3.4913 2.8910 2.8910 2.5797 2.5797 1.4009 1.2632 1.2632 0.9663 0.9663 0.8720 0.8720 0.8289 0.8289 0.5830 0.5830 0.5737 0.5737 0.4821 0.4821 0.1123 0.3601 0.3601 0.3053 0.3053 0.3109 0.2983 0.2633 0.2557 0.2403 0.2213 0.2213 0.2108 0.1934 0.1836 0.1681 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.50504229 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406862.84051741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66288871 PAW double counting = 61605.44516697 -59984.28685388 entropy T*S EENTRO = -0.00012323 eigenvalues EBANDS = -2505.16568878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39145838 eV energy without entropy = -417.39133515 energy(sigma->0) = -417.39141731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12005 total energy-change (2. order) :-0.5876482E-01 (-0.6854031E-03) number of electron 674.0000010 magnetization 0.3883753 augmentation part 200.2155222 magnetization 0.4728373 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.041052 electrons x Angstroem Tr[quadrupol] -14252.467013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -2.651919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58943E-01 rms(broyden)= 0.58942E-01 rms(prec ) = 0.60167E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4262 23.0450 4.2210 2.8935 2.8935 2.4799 2.4799 1.4575 1.3895 1.3895 1.0641 1.0641 0.8646 0.8646 0.7968 0.7968 0.5839 0.5839 0.6092 0.6092 0.4824 0.4824 0.4298 0.1123 0.3502 0.3502 0.3054 0.3054 0.2985 0.2985 0.2603 0.2564 0.2393 0.2213 0.2213 0.2108 0.1934 0.1836 0.1680 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.00041532 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406850.11994083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57347995 PAW double counting = 61601.90098949 -59980.66708637 entropy T*S EENTRO = -0.00002561 eigenvalues EBANDS = -2517.42668210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45022320 eV energy without entropy = -417.45019759 energy(sigma->0) = -417.45021466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12011 total energy-change (2. order) :-0.6003882E-01 (-0.6309508E-03) number of electron 674.0000010 magnetization 0.5315042 augmentation part 200.2190560 magnetization 0.5826618 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.054548 electrons x Angstroem Tr[quadrupol] -14252.120933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000087 eV added-field ion interaction -3.198305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36403E-01 rms(broyden)= 0.36402E-01 rms(prec ) = 0.37323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 23.0173 5.7497 2.8905 2.8905 2.4251 2.4251 1.8707 1.5047 1.5047 1.1279 1.1279 0.8694 0.8694 0.8412 0.8412 0.5838 0.5838 0.6677 0.5907 0.5584 0.4860 0.4860 0.1123 0.3626 0.3626 0.3216 0.3054 0.3054 0.2937 0.2937 0.2586 0.2546 0.2397 0.2213 0.2213 0.2108 0.1934 0.1836 0.1680 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.45399159 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406839.12907024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47478958 PAW double counting = 61594.38914760 -59973.09543094 entropy T*S EENTRO = -0.00002786 eigenvalues EBANDS = -2527.89228870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51026202 eV energy without entropy = -417.51023416 energy(sigma->0) = -417.51025273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12538 total energy-change (2. order) :-0.5132001E-01 (-0.8950976E-03) number of electron 674.0000010 magnetization 0.5485453 augmentation part 200.2219173 magnetization 0.5041685 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.076423 electrons x Angstroem Tr[quadrupol] -14251.762978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction -4.024864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39368E-01 rms(broyden)= 0.39366E-01 rms(prec ) = 0.47858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4789 23.0615 7.0136 2.8880 2.8880 2.5964 2.5964 2.2006 1.3574 1.3574 1.1493 1.1493 0.8833 0.8833 0.8771 0.8771 0.7265 0.5845 0.5845 0.5305 0.5305 0.5255 0.4786 0.4786 0.1123 0.3501 0.3501 0.3052 0.3052 0.3107 0.2921 0.2807 0.2572 0.2507 0.2389 0.2213 0.2213 0.2108 0.1934 0.1836 0.1680 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.62734833 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406828.27880127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38895576 PAW double counting = 61591.95268533 -59970.61432459 entropy T*S EENTRO = -0.00012949 eigenvalues EBANDS = -2537.92594303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56158203 eV energy without entropy = -417.56145254 energy(sigma->0) = -417.56153887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11491 total energy-change (2. order) :-0.1194960E+00 (-0.3483206E-03) number of electron 674.0000010 magnetization 0.4417789 augmentation part 200.2261050 magnetization 0.3533886 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.086963 electrons x Angstroem Tr[quadrupol] -14251.595304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000221 eV added-field ion interaction -4.320460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39949E-01 rms(broyden)= 0.39948E-01 rms(prec ) = 0.47920E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5044 23.3046 8.3554 2.8891 2.8891 2.6956 2.6956 2.2672 1.1019 1.1019 1.1501 1.1501 1.1307 1.1307 0.8614 0.8614 0.8394 0.5840 0.5840 0.6500 0.6500 0.5686 0.4769 0.4769 0.1123 0.3665 0.3506 0.3506 0.3053 0.3053 0.3008 0.3008 0.2695 0.2570 0.2485 0.2395 0.2213 0.2213 0.2108 0.1934 0.1836 0.1680 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.33170166 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406822.83751545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25124449 PAW double counting = 61593.47728141 -59972.15618327 entropy T*S EENTRO = -0.00019085 eigenvalues EBANDS = -2543.03604296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68107802 eV energy without entropy = -417.68088717 energy(sigma->0) = -417.68101441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10939 total energy-change (2. order) :-0.1410811E+00 (-0.1440043E-03) number of electron 674.0000010 magnetization 0.2173559 augmentation part 200.2251449 magnetization 0.1247894 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.097331 electrons x Angstroem Tr[quadrupol] -14251.561959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction -4.254760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31220E-01 rms(broyden)= 0.31220E-01 rms(prec ) = 0.36108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5291 23.7224 9.5277 2.8922 2.8922 2.6996 2.6996 2.2799 1.4229 1.3516 1.3516 1.0971 1.0971 0.8539 0.8539 0.8744 0.8744 0.6862 0.6862 0.5837 0.5837 0.5740 0.4824 0.4824 0.4556 0.1123 0.3590 0.3590 0.3054 0.3054 0.3162 0.2990 0.2990 0.2653 0.2567 0.2460 0.2390 0.2213 0.2213 0.2108 0.1934 0.1836 0.1680 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.39734605 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406821.57167817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12183515 PAW double counting = 61593.08928456 -59971.76519866 entropy T*S EENTRO = -0.00014952 eigenvalues EBANDS = -2544.38222550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82215915 eV energy without entropy = -417.82200963 energy(sigma->0) = -417.82210931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10818 total energy-change (2. order) :-0.4210928E-01 (-0.7338386E-04) number of electron 674.0000010 magnetization 0.0177075 augmentation part 200.2239865 magnetization -0.0364102 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.102999 electrons x Angstroem Tr[quadrupol] -14251.584037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000310 eV added-field ion interaction -4.195227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15014E-01 rms(broyden)= 0.15014E-01 rms(prec ) = 0.16683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5330 24.0655 10.1931 2.8935 2.8935 2.6506 2.6506 2.2169 1.7224 1.3324 1.3324 1.1010 1.1010 0.8595 0.8595 0.8577 0.8577 0.7077 0.7077 0.5837 0.5837 0.6424 0.5957 0.4784 0.4784 0.1123 0.3809 0.3573 0.3573 0.3051 0.3051 0.3134 0.2951 0.2951 0.2618 0.2560 0.2213 0.2213 0.2108 0.2435 0.2391 0.1934 0.1836 0.1680 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.45684612 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406822.36720289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09691124 PAW double counting = 61592.77848007 -59971.46191535 entropy T*S EENTRO = -0.00012667 eigenvalues EBANDS = -2543.65588788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86426843 eV energy without entropy = -417.86414176 energy(sigma->0) = -417.86422620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10442 total energy-change (2. order) :-0.4959494E-02 (-0.2823476E-04) number of electron 674.0000010 magnetization 0.0567364 augmentation part 200.2222552 magnetization 0.0459859 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.107896 electrons x Angstroem Tr[quadrupol] -14251.630584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000341 eV added-field ion interaction -4.072770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11129E-01 rms(broyden)= 0.11129E-01 rms(prec ) = 0.13140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5442 23.5453 10.1765 2.9709 2.9709 2.3462 2.3462 1.3914 1.3914 1.3394 1.3033 0.9404 0.9404 0.7547 0.7547 0.5470 0.5470 0.6409 0.6409 0.4917 0.4592 0.4592 0.1829 0.1829 0.3789 0.3184 0.3184 0.3429 0.3254 0.1668 0.1680 0.1833 0.1947 0.2130 0.2929 0.2835 0.2684 0.2575 0.2521 0.2413 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.57927276 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406823.65555306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10649373 PAW double counting = 61590.43518054 -59969.10532102 entropy T*S EENTRO = -0.00011943 eigenvalues EBANDS = -2542.51780838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86922792 eV energy without entropy = -417.86910849 energy(sigma->0) = -417.86918811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.9118304E-03 (-0.1352394E-04) number of electron 674.0000010 magnetization 0.0829342 augmentation part 200.2203723 magnetization 0.0679068 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.110573 electrons x Angstroem Tr[quadrupol] -14251.678883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000358 eV added-field ion interaction -3.843911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93621E-02 rms(broyden)= 0.93619E-02 rms(prec ) = 0.11359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5447 23.6464 10.6898 2.9705 2.9705 2.3453 2.3453 1.4797 1.4797 1.3713 0.9383 0.9383 1.0358 0.9622 0.9622 0.7978 0.5458 0.5458 0.6245 0.5824 0.4770 0.4770 0.3931 0.1797 0.1797 0.3241 0.3241 0.3517 0.1667 0.1681 0.3331 0.1835 0.1950 0.2991 0.2991 0.2131 0.2823 0.2664 0.2562 0.2502 0.2413 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.80811461 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406824.88836866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11835355 PAW double counting = 61590.33278828 -59968.98716856 entropy T*S EENTRO = -0.00006594 eigenvalues EBANDS = -2541.54241997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87013975 eV energy without entropy = -417.87007381 energy(sigma->0) = -417.87011777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10040 total energy-change (2. order) :-0.2160140E-02 (-0.1054435E-04) number of electron 674.0000010 magnetization 0.0193474 augmentation part 200.2194647 magnetization 0.0017683 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.114716 electrons x Angstroem Tr[quadrupol] -14251.720106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction -3.645657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76328E-02 rms(broyden)= 0.76326E-02 rms(prec ) = 0.88756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5428 23.8791 10.9507 2.9684 2.9684 2.4465 2.4465 1.5917 1.3463 1.3463 1.3640 0.9424 0.9424 0.9377 0.9377 0.7914 0.7069 0.5476 0.5476 0.5705 0.5226 0.5226 0.4101 0.3974 0.1812 0.1812 0.3180 0.3180 0.3466 0.3319 0.1667 0.1681 0.1836 0.1951 0.2131 0.3003 0.2908 0.2389 0.2404 0.2495 0.2557 0.2692 0.2663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.00634137 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406825.88082977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12170469 PAW double counting = 61591.29228915 -59969.94899080 entropy T*S EENTRO = -0.00008966 eigenvalues EBANDS = -2540.75135182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87229989 eV energy without entropy = -417.87221023 energy(sigma->0) = -417.87227000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8596 total energy-change (2. order) :-0.5029882E-03 (-0.5138318E-05) number of electron 674.0000010 magnetization 0.0038281 augmentation part 200.2188522 magnetization -0.0000711 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.117944 electrons x Angstroem Tr[quadrupol] -14251.766300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000407 eV added-field ion interaction -3.396355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47289E-02 rms(broyden)= 0.47288E-02 rms(prec ) = 0.56459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5348 23.8654 11.1436 2.9694 2.9694 2.5055 2.5055 1.7992 1.3944 1.3944 1.3642 0.9409 0.9409 1.0780 0.8071 0.8071 0.8132 0.5489 0.5489 0.5826 0.5826 0.5094 0.4360 0.4360 0.1814 0.1814 0.3725 0.3191 0.3191 0.3372 0.3265 0.1667 0.1681 0.1836 0.1951 0.2130 0.2963 0.2875 0.2669 0.2602 0.2548 0.2388 0.2399 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.25562147 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406826.98874981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12638262 PAW double counting = 61590.86172180 -59969.51960697 entropy T*S EENTRO = -0.00012304 eigenvalues EBANDS = -2539.89667589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87280288 eV energy without entropy = -417.87267984 energy(sigma->0) = -417.87276187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7581 total energy-change (2. order) :-0.5976113E-03 (-0.2495470E-05) number of electron 674.0000010 magnetization 0.0296018 augmentation part 200.2186787 magnetization 0.0287479 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.120634 electrons x Angstroem Tr[quadrupol] -14251.807677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000426 eV added-field ion interaction -3.113884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37160E-02 rms(broyden)= 0.37159E-02 rms(prec ) = 0.45189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5306 23.7959 11.2684 2.9893 2.9893 2.5683 2.5683 2.1781 1.4825 1.3271 1.3271 1.2848 0.9500 0.9500 0.8135 0.8135 0.8347 0.5439 0.5439 0.6259 0.6259 0.5443 0.4702 0.4702 0.3902 0.1801 0.1801 0.3192 0.3192 0.3429 0.3345 0.1667 0.1681 0.1836 0.1950 0.3101 0.2130 0.2950 0.2815 0.2672 0.2579 0.2534 0.2389 0.2406 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.53807298 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406827.92008967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12956116 PAW double counting = 61590.41686414 -59969.07371213 entropy T*S EENTRO = -0.00012066 eigenvalues EBANDS = -2539.25260326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87340049 eV energy without entropy = -417.87327983 energy(sigma->0) = -417.87336027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7390 total energy-change (2. order) :-0.8415707E-03 (-0.2240611E-05) number of electron 674.0000010 magnetization 0.0235653 augmentation part 200.2185104 magnetization 0.0171323 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.122821 electrons x Angstroem Tr[quadrupol] -14251.866208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000441 eV added-field ion interaction -2.437436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30475E-02 rms(broyden)= 0.30474E-02 rms(prec ) = 0.32855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4409 18.7628 10.7943 2.9285 2.9285 2.5493 2.2393 2.2393 1.1223 1.1223 0.7498 0.7498 0.9510 0.9510 0.8088 0.8088 0.5078 0.5078 0.5841 0.5833 0.5481 0.3839 0.3830 0.3272 0.3272 0.1731 0.1731 0.3394 0.1667 0.1679 0.1836 0.1952 0.3111 0.2946 0.2739 0.2671 0.2601 0.2509 0.2377 0.2383 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.21450604 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406828.78625228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13236335 PAW double counting = 61590.31501076 -59968.97098950 entropy T*S EENTRO = -0.00013802 eigenvalues EBANDS = -2539.06736935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87424206 eV energy without entropy = -417.87410404 energy(sigma->0) = -417.87419605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6870 total energy-change (2. order) :-0.5634508E-03 (-0.1212656E-05) number of electron 674.0000010 magnetization 0.0032451 augmentation part 200.2183853 magnetization -0.0023891 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.124368 electrons x Angstroem Tr[quadrupol] -14251.918084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000453 eV added-field ion interaction -1.726005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19012E-02 rms(broyden)= 0.19011E-02 rms(prec ) = 0.20397E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4360 18.7869 10.8113 2.9536 2.9536 2.5566 2.2716 2.2716 1.6231 1.1154 1.1154 0.7501 0.7501 0.8395 0.8395 0.6986 0.6986 0.5206 0.5206 0.5370 0.5370 0.5359 0.3923 0.3770 0.3270 0.3270 0.1731 0.1731 0.3363 0.1666 0.1679 0.1836 0.1953 0.3101 0.2922 0.2701 0.2673 0.2603 0.2501 0.2385 0.2385 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.92592547 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406829.40736016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13447486 PAW double counting = 61590.09992037 -59968.75691156 entropy T*S EENTRO = -0.00013759 eigenvalues EBANDS = -2539.15934384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87480551 eV energy without entropy = -417.87466793 energy(sigma->0) = -417.87475965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6676 total energy-change (2. order) :-0.4154913E-03 (-0.8100854E-06) number of electron 674.0000010 magnetization -0.0095850 augmentation part 200.2184152 magnetization -0.0114659 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.124852 electrons x Angstroem Tr[quadrupol] -14252.082740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000456 eV added-field ion interaction 1.247378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97932E-03 rms(broyden)= 0.97906E-03 rms(prec ) = 0.11655E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4379 18.8935 10.8207 2.9281 2.9281 2.8130 2.5374 2.2262 1.7794 1.1103 1.1103 1.0519 0.7575 0.7575 0.7963 0.7963 0.7504 0.5988 0.5988 0.5167 0.5167 0.5036 0.4673 0.3795 0.3286 0.3286 0.3586 0.1705 0.1705 0.1667 0.1680 0.1834 0.1963 0.3222 0.3092 0.2878 0.2690 0.2664 0.2591 0.2488 0.2388 0.2388 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.89930565 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406829.91248455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13584571 PAW double counting = 61589.78803352 -59968.44671776 entropy T*S EENTRO = -0.00013122 eigenvalues EBANDS = -2541.62769928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87522100 eV energy without entropy = -417.87508978 energy(sigma->0) = -417.87517726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6772 total energy-change (2. order) :-0.4619852E-03 (-0.9007999E-06) number of electron 674.0000010 magnetization 0.0011583 augmentation part 200.2182145 magnetization 0.0024043 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.129218 electrons x Angstroem Tr[quadrupol] -14251.794959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000488 eV added-field ion interaction -4.492061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31053E-02 rms(broyden)= 0.31051E-02 rms(prec ) = 0.44985E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4227 18.7160 10.8390 2.9071 2.9071 3.3510 2.5448 2.1598 1.8879 1.0584 1.0584 1.0040 1.0040 0.7777 0.7777 0.7821 0.7821 0.6286 0.5225 0.5225 0.5461 0.5461 0.0565 0.4142 0.4142 0.3633 0.3633 0.3468 0.3468 0.1679 0.1665 0.1823 0.1881 0.1974 0.3115 0.2967 0.2805 0.2706 0.2671 0.2570 0.2446 0.2399 0.2399 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.15983335 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406830.27239056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13657832 PAW double counting = 61589.78668043 -59968.44755940 entropy T*S EENTRO = -0.00014340 eigenvalues EBANDS = -2535.52730867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87568299 eV energy without entropy = -417.87553959 energy(sigma->0) = -417.87563519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6303 total energy-change (2. order) :-0.2325465E-03 (-0.3920832E-06) number of electron 674.0000010 magnetization 0.0013663 augmentation part 200.2181478 magnetization 0.0003544 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.132241 electrons x Angstroem Tr[quadrupol] -14251.658099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000512 eV added-field ion interaction -7.359079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40027E-02 rms(broyden)= 0.40026E-02 rms(prec ) = 0.59590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4107 18.9505 10.8851 3.4763 2.8851 2.8851 2.5408 2.2722 1.8724 1.0664 1.0664 1.0775 0.9430 0.9430 0.7426 0.7426 0.7694 0.6285 0.0263 0.5127 0.5127 0.5081 0.5081 0.4643 0.4643 0.3806 0.3806 0.3574 0.1679 0.1665 0.1818 0.1871 0.1970 0.3094 0.3094 0.3228 0.3177 0.2903 0.2689 0.2652 0.2585 0.2445 0.2445 0.2386 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.29279212 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406830.43526528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13693733 PAW double counting = 61589.79492846 -59968.45583504 entropy T*S EENTRO = -0.00014581 eigenvalues EBANDS = -2532.49795425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87591553 eV energy without entropy = -417.87576972 energy(sigma->0) = -417.87586693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4017 total energy-change (2. order) :-0.1589138E-04 (-0.1137174E-06) number of electron 674.0000010 magnetization 0.0071536 augmentation part 200.2181129 magnetization 0.0060605 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.133558 electrons x Angstroem Tr[quadrupol] -14251.596552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000522 eV added-field ion interaction -8.627843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50189E-02 rms(broyden)= 0.50188E-02 rms(prec ) = 0.74596E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1417 12.7528 4.0921 3.5966 2.1569 2.1569 2.5507 2.0411 2.0411 1.3322 0.8706 0.8706 0.8700 0.8700 0.7181 0.5678 0.5678 0.0047 0.5295 0.5295 0.5631 0.5631 0.5088 0.4336 0.3768 0.1679 0.1665 0.1833 0.3498 0.2112 0.3106 0.3106 0.3161 0.3161 0.2886 0.2685 0.2588 0.2367 0.2367 0.2391 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.02401796 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406830.43798291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13694498 PAW double counting = 61589.79256035 -59968.45344886 entropy T*S EENTRO = -0.00014850 eigenvalues EBANDS = -2531.22650139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87593143 eV energy without entropy = -417.87578292 energy(sigma->0) = -417.87588193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5694 total energy-change (2. order) :-0.2843948E-03 (-0.2500801E-06) number of electron 674.0000010 magnetization 0.0054100 augmentation part 200.2180187 magnetization 0.0031782 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.134362 electrons x Angstroem Tr[quadrupol] -14251.575713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000528 eV added-field ion interaction -9.080614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57558E-02 rms(broyden)= 0.57558E-02 rms(prec ) = 0.85082E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1398 12.7620 4.0043 4.0043 2.1550 2.1550 2.6054 2.0518 2.0518 1.4301 0.8659 0.8659 0.8717 0.8717 0.0048 0.5611 0.5611 0.6858 0.6858 0.5271 0.5271 0.5628 0.5006 0.5006 0.4435 0.3786 0.1680 0.1666 0.1833 0.3517 0.2094 0.3218 0.3218 0.3053 0.3053 0.2826 0.2683 0.2585 0.2366 0.2366 0.2436 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.57124094 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406830.52505907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13673875 PAW double counting = 61589.85097205 -59968.51205798 entropy T*S EENTRO = -0.00014906 eigenvalues EBANDS = -2530.68652838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87621582 eV energy without entropy = -417.87606676 energy(sigma->0) = -417.87616613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1467667E-03 (-0.1129326E-06) number of electron 674.0000010 magnetization 0.0067286 augmentation part 200.2179895 magnetization 0.0050577 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.134656 electrons x Angstroem Tr[quadrupol] -14251.575912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000530 eV added-field ion interaction -9.100502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61960E-02 rms(broyden)= 0.61959E-02 rms(prec ) = 0.91544E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1438 12.7647 4.1207 4.1207 2.1398 2.1398 2.6110 2.0349 2.0349 1.7078 1.0651 0.9066 0.9066 0.8442 0.8442 0.0049 0.5575 0.5575 0.6877 0.5340 0.5340 0.5970 0.5682 0.5256 0.4410 0.3783 0.1680 0.1666 0.1833 0.3523 0.2091 0.3348 0.3032 0.3032 0.3160 0.3082 0.2867 0.2685 0.2585 0.2363 0.2363 0.2439 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.55135094 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406830.62052686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13685925 PAW double counting = 61589.83987467 -59968.50125914 entropy T*S EENTRO = -0.00014792 eigenvalues EBANDS = -2530.57114047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87636259 eV energy without entropy = -417.87621466 energy(sigma->0) = -417.87631328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4841 total energy-change (2. order) :-0.1368774E-03 (-0.1416370E-06) number of electron 674.0000010 magnetization 0.0077308 augmentation part 200.2179116 magnetization 0.0057426 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.134826 electrons x Angstroem Tr[quadrupol] -14251.574560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000532 eV added-field ion interaction -9.111974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70418E-02 rms(broyden)= 0.70418E-02 rms(prec ) = 0.10368E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1425 12.7629 4.2323 4.2323 2.1529 2.1529 2.6390 2.0592 1.9917 1.9917 1.2473 0.8912 0.8912 0.8445 0.8445 0.0050 0.7107 0.5523 0.5523 0.5979 0.5979 0.5693 0.5693 0.4939 0.4939 0.3787 0.1680 0.1664 0.1834 0.3563 0.3402 0.2115 0.3037 0.3037 0.3167 0.3140 0.2874 0.2262 0.2704 0.2579 0.2387 0.2387 0.2474 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.53987747 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406830.68901536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13684821 PAW double counting = 61589.81672624 -59968.47802992 entropy T*S EENTRO = -0.00015441 eigenvalues EBANDS = -2530.49137863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87649947 eV energy without entropy = -417.87634505 energy(sigma->0) = -417.87644800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3759 total energy-change (2. order) :-0.8654076E-04 (-0.7255007E-07) number of electron 674.0000010 magnetization 0.0060213 augmentation part 200.2179039 magnetization 0.0037448 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.134592 electrons x Angstroem Tr[quadrupol] -14251.593168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000530 eV added-field ion interaction -8.694644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74314E-02 rms(broyden)= 0.74314E-02 rms(prec ) = 0.10927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1528 12.7712 4.4958 4.4958 2.1425 2.1425 2.4834 2.3504 2.0240 2.0240 1.3929 0.9094 0.9094 0.8404 0.8404 0.8234 0.5531 0.5531 0.0049 0.6566 0.6566 0.6015 0.5353 0.5353 0.4455 0.4455 0.3992 0.3831 0.3587 0.1665 0.1680 0.1833 0.1993 0.2122 0.3313 0.3164 0.3139 0.2943 0.2846 0.2675 0.2589 0.2356 0.2356 0.2439 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.95720937 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406830.73136659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13673631 PAW double counting = 61589.77089150 -59968.43204493 entropy T*S EENTRO = -0.00015185 eigenvalues EBANDS = -2530.86648675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87658601 eV energy without entropy = -417.87643416 energy(sigma->0) = -417.87653539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3686 total energy-change (2. order) :-0.5977682E-04 (-0.6736096E-07) number of electron 674.0000010 magnetization 0.0020901 augmentation part 200.2178993 magnetization 0.0003038 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.134282 electrons x Angstroem Tr[quadrupol] -14251.633385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000528 eV added-field ion interaction -7.873304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78334E-02 rms(broyden)= 0.78334E-02 rms(prec ) = 0.11523E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0757 12.3424 4.3404 2.9476 2.0981 2.0981 1.9324 1.9324 1.2543 1.2543 0.9385 0.8711 0.8711 0.0045 0.5944 0.5944 0.6927 0.5900 0.5900 0.5846 0.5846 0.5046 0.4504 0.4504 0.1662 0.1681 0.1838 0.1863 0.3762 0.3633 0.3514 0.3136 0.3136 0.2994 0.2864 0.2690 0.2602 0.2501 0.2354 0.2388 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.77855186 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406830.79325300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13679238 PAW double counting = 61589.75868580 -59968.42011914 entropy T*S EENTRO = -0.00015510 eigenvalues EBANDS = -2531.62577553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87664578 eV energy without entropy = -417.87649069 energy(sigma->0) = -417.87659408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3938 total energy-change (2. order) :-0.2950569E-04 (-0.7025818E-07) number of electron 674.0000010 magnetization 0.0013738 augmentation part 200.2178999 magnetization 0.0005994 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.134255 electrons x Angstroem Tr[quadrupol] -14251.652757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000527 eV added-field ion interaction -7.471167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84530E-02 rms(broyden)= 0.84529E-02 rms(prec ) = 0.12449E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0736 12.3426 4.8138 2.9753 2.0811 2.0811 1.9377 1.9377 1.2679 1.2679 0.8838 0.8838 0.9007 0.0045 0.5870 0.5870 0.6990 0.6212 0.6212 0.5971 0.5971 0.5301 0.4694 0.4694 0.3587 0.3587 0.3744 0.3596 0.1662 0.1680 0.1837 0.1861 0.3148 0.3148 0.3005 0.2783 0.2699 0.2594 0.2499 0.2349 0.2387 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.18068894 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406830.82642475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13683433 PAW double counting = 61589.74682800 -59968.40849221 entropy T*S EENTRO = -0.00015531 eigenvalues EBANDS = -2531.99458124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87667529 eV energy without entropy = -417.87651998 energy(sigma->0) = -417.87662352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3145 total energy-change (2. order) :-0.1661743E-04 (-0.3739173E-07) number of electron 674.0000010 magnetization 0.0015905 augmentation part 200.2178979 magnetization 0.0010088 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.134347 electrons x Angstroem Tr[quadrupol] -14251.652043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000528 eV added-field ion interaction -7.476282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88601E-02 rms(broyden)= 0.88600E-02 rms(prec ) = 0.13053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0596 12.3616 4.8834 2.9380 2.1256 2.1256 1.9232 1.9232 1.2664 1.2664 0.8850 0.8850 0.8931 0.5945 0.5945 0.0045 0.6635 0.6635 0.7015 0.6100 0.6100 0.5222 0.4689 0.4689 0.3803 0.3803 0.3759 0.3597 0.1663 0.1680 0.1837 0.1863 0.2006 0.3186 0.3186 0.3016 0.2842 0.2717 0.2595 0.2350 0.2477 0.2477 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.17557290 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406830.83529587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13682290 PAW double counting = 61589.74691725 -59968.40859651 entropy T*S EENTRO = -0.00015659 eigenvalues EBANDS = -2531.98058292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87669191 eV energy without entropy = -417.87653532 energy(sigma->0) = -417.87663971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2041 total energy-change (2. order) : 0.2945220E-05 (-0.7509613E-10) number of electron 674.0000010 magnetization 0.0015905 augmentation part 200.2178979 magnetization 0.0010088 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.134328 electrons x Angstroem Tr[quadrupol] -14251.652292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000528 eV added-field ion interaction -7.475216 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.17663964 Ewald energy TEWEN = 356920.33799363 -Hartree energ DENC = -406830.83464864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13682620 PAW double counting = 61589.74648653 -59968.40816388 entropy T*S EENTRO = -0.00015637 eigenvalues EBANDS = -2531.98229938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87668896 eV energy without entropy = -417.87653260 energy(sigma->0) = -417.87663684 -------------------------------------------------------------------------------------------------------- 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 -73.8280 2 -73.8297 3 -73.8292 4 -73.8315 5 -73.8167 6 -73.8043 7 -73.8145 8 -73.8189 9 -73.8371 10 -73.8227 11 -73.8387 12 -73.8075 13 -73.8303 14 -73.8344 15 -73.8389 16 -73.8266 17 -74.3569 18 -74.3591 19 -74.3424 20 -74.3315 21 -74.3597 22 -74.3539 23 -74.3384 24 -74.3563 25 -74.3246 26 -74.3496 27 -74.3479 28 -74.3526 29 -74.3619 30 -74.3595 31 -74.3552 32 -74.3203 33 -74.3558 34 -74.3459 35 -74.3600 36 -74.3626 37 -74.3573 38 -74.3522 39 -74.3533 40 -74.3602 41 -74.3348 42 -74.3441 43 -74.3436 44 -74.3322 45 -74.3275 46 -74.3497 47 -74.3804 48 -74.3485 49 -73.8429 50 -73.8572 51 -73.8523 52 -73.8681 53 -74.2360 54 -73.8258 55 -73.8445 56 -73.8625 57 -73.8671 58 -73.8481 59 -73.8545 60 -73.8445 61 -73.8668 62 -73.8368 63 -73.8232 64 -73.8662 65 -40.2864 66 -39.7773 67 -39.4844 68 -40.7008 69 -76.9739 70 -77.2141 71 -76.9279 72 -75.8965 73 -95.1443 E-fermi : -0.1838 XC(G=0): -5.1229 alpha+bet : -5.3949 Fermi energy: -0.1837685804 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5562 1.00000 2 -21.5589 1.00000 3 -21.1133 1.00000 4 -20.5078 1.00000 5 -12.6996 1.00000 6 -9.8009 1.00000 7 -9.7767 1.00000 8 -9.4395 1.00000 9 -8.4368 1.00000 10 -7.9657 1.00000 11 -7.9447 1.00000 12 -7.9441 1.00000 13 -7.9401 1.00000 14 -7.9362 1.00000 15 -7.9324 1.00000 16 -7.7067 1.00000 17 -7.3088 1.00000 18 -7.2555 1.00000 19 -7.1794 1.00000 20 -7.0181 1.00000 21 -7.0108 1.00000 22 -7.0073 1.00000 23 -6.9500 1.00000 24 -6.8702 1.00000 25 -6.8681 1.00000 26 -6.8660 1.00000 27 -6.8572 1.00000 28 -6.8528 1.00000 29 -6.8517 1.00000 30 -6.8459 1.00000 31 -6.8414 1.00000 32 -6.6254 1.00000 33 -6.4065 1.00000 34 -6.4024 1.00000 35 -6.3881 1.00000 36 -6.1186 1.00000 37 -6.1157 1.00000 38 -6.1084 1.00000 39 -6.1032 1.00000 40 -6.1014 1.00000 41 -6.1005 1.00000 42 -6.0987 1.00000 43 -6.0981 1.00000 44 -6.0940 1.00000 45 -6.0935 1.00000 46 -6.0902 1.00000 47 -6.0899 1.00000 48 -6.0847 1.00000 49 -6.0829 1.00000 50 -6.0757 1.00000 51 -6.0057 1.00000 52 -6.0023 1.00000 53 -5.9990 1.00000 54 -5.9431 1.00000 55 -5.9402 1.00000 56 -5.9325 1.00000 57 -5.9315 1.00000 58 -5.9282 1.00000 59 -5.9202 1.00000 60 -5.7588 1.00000 61 -5.7535 1.00000 62 -5.7510 1.00000 63 -5.7438 1.00000 64 -5.7353 1.00000 65 -5.7225 1.00000 66 -5.6225 1.00000 67 -5.6194 1.00000 68 -5.6162 1.00000 69 -5.6136 1.00000 70 -5.6096 1.00000 71 -5.6063 1.00000 72 -5.4794 1.00000 73 -5.2859 1.00000 74 -5.2709 1.00000 75 -5.2690 1.00000 76 -5.2666 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-.179E+02 0.204E-02 -.553E-03 0.111E+00 ----------------------------------------------------------------------------------------------- -.353E+02 -.148E+02 0.506E+02 -.568E-13 -.711E-13 0.909E-12 0.353E+02 0.148E+02 -.247E+02 0.729E-02 -.757E-02 -.258E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96034 6.34613 0.04990 -0.001344 0.001240 0.000783 9.57580 8.74849 0.04915 -0.000505 0.002776 -0.002501 8.19050 6.34700 0.05810 -0.001829 0.005684 0.021931 6.80381 8.74774 0.05840 -0.001424 -0.001207 0.024683 12.34532 3.94555 0.04946 -0.001709 0.002051 -0.010479 10.96123 1.54761 0.04937 0.001519 -0.000546 0.006626 9.57681 3.94618 0.05180 -0.001414 0.004470 0.008954 2.64506 1.54694 0.04525 0.001568 0.002911 -0.013340 15.11931 8.74800 0.05901 0.005086 0.000527 0.026124 13.73143 6.34740 0.05437 0.003069 0.006931 0.002076 12.34564 8.74754 0.05426 0.001067 0.003535 0.005422 5.41843 6.34687 0.05556 0.003063 0.005152 0.031201 8.19043 1.54663 0.05127 -0.000128 0.002610 0.006700 6.80488 3.94642 0.05908 0.003868 0.005369 0.016096 5.41727 1.54557 0.05472 0.002496 0.001658 0.002166 4.03150 3.94498 0.05463 0.004166 0.004086 -0.005048 12.34633 7.14480 2.34827 -0.002608 -0.001717 -0.029570 10.95940 4.74308 2.34943 -0.010689 -0.004221 -0.021832 9.57282 7.14828 2.34830 0.000992 -0.000512 -0.017005 13.73462 4.74503 2.34412 -0.011626 -0.001749 -0.042693 10.95990 9.54465 2.35132 -0.001517 -0.005788 -0.021939 4.03330 2.34412 2.34805 -0.010315 -0.009603 -0.042559 8.19011 9.54554 2.34412 0.001354 -0.005199 -0.018779 12.34650 2.34135 2.34500 -0.018908 -0.016820 -0.038544 8.18346 4.74833 2.35844 0.009847 -0.001309 -0.011581 6.79784 7.14097 2.36553 0.002003 0.005159 0.016254 5.41712 4.74614 2.35886 0.000555 -0.001688 -0.030314 15.12248 7.14179 2.35956 -0.002419 0.002978 -0.002065 9.57465 2.34343 2.34924 0.005551 -0.012621 -0.022760 13.73095 9.54304 2.34997 -0.001144 0.000073 -0.014241 6.80071 2.34440 2.35173 0.013719 -0.010112 -0.027969 16.50469 9.53454 2.35931 0.001368 -0.005282 -0.003681 5.42117 3.13672 4.60914 -0.001681 -0.021607 -0.046746 4.02692 5.53593 4.60845 -0.008241 -0.019550 -0.024155 2.63597 3.13583 4.59340 -0.032107 -0.018128 -0.058652 12.33997 5.53285 4.59729 -0.015906 -0.008475 -0.036139 6.80639 0.74084 4.60607 0.004125 -0.003792 -0.019298 10.95781 7.93509 4.60475 0.001921 -0.001296 -0.023749 4.02791 0.73804 4.60289 -0.005274 -0.003771 -0.023516 13.73002 7.94258 4.60572 -0.007403 -0.001176 -0.017930 9.57107 5.53347 4.60996 -0.004834 -0.000767 -0.015364 8.19323 3.14144 4.60875 0.011597 -0.008609 -0.022624 6.79574 5.54139 4.63547 -0.007002 -0.029387 -0.017689 10.95532 3.13730 4.61222 -0.012886 -0.012968 -0.018566 8.18867 7.93908 4.60919 -0.002407 0.001633 -0.011392 1.25362 0.73620 4.60145 -0.007398 -0.024478 -0.010871 5.41667 7.91741 4.65008 -0.008614 0.003773 -0.000268 9.57648 0.73908 4.60224 0.006046 -0.013920 -0.009161 6.81266 3.90358 6.90596 -0.005947 -0.039282 0.024063 5.41547 1.52088 6.90196 -0.008521 -0.029995 0.024781 4.00894 3.89301 6.86683 -0.027393 -0.025974 -0.010944 8.18560 1.52805 6.91312 0.009862 -0.017038 0.019973 5.39806 6.30281 6.93972 0.022939 0.002055 0.014008 15.10491 8.74632 6.89888 -0.012341 -0.008831 0.049413 13.69869 6.33271 6.87501 -0.021278 -0.013391 0.003576 12.33777 8.73471 6.90023 -0.006240 -0.007181 0.025521 2.64000 1.52393 6.90028 -0.022311 -0.026461 0.016981 12.33562 3.92560 6.90313 -0.017677 -0.006722 0.024154 10.95668 1.53055 6.90484 -0.005909 -0.005521 0.040037 9.57242 3.92542 6.93396 0.006623 0.000490 0.022228 9.57029 8.72718 6.90032 -0.007576 -0.007065 0.028426 8.19889 6.32594 6.91549 0.007695 -0.011186 0.047792 6.80906 8.73797 6.90516 -0.003132 -0.005713 0.050760 10.95299 6.32729 6.90404 -0.016888 -0.000764 0.030881 8.79084 3.21999 9.24099 -0.103001 -0.041137 -0.515568 8.33436 5.61651 9.04654 0.041813 0.241092 0.398353 5.61769 5.12721 9.43037 -0.040803 0.212225 0.075630 5.41164 6.71031 9.50346 -0.035783 -0.086537 0.111306 8.36371 5.73912 10.07205 -0.096371 -0.174514 -0.331134 5.05759 5.90391 9.07588 0.209039 0.264131 0.213689 8.80313 3.26326 10.23021 0.340458 0.026882 0.655944 6.48642 4.08064 10.30325 0.242307 0.356552 0.088947 7.84589 4.40961 10.83341 -0.353214 -0.412431 -0.544810 ----------------------------------------------------------------------------------- total drift: 0.000736 0.000050 -0.000299 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7083695247 eV energy without entropy= -455.7082131591 energy(sigma->0) = -455.70831740 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.213 7.201 7.789 2 0.375 0.214 7.200 7.789 3 0.375 0.213 7.200 7.789 4 0.375 0.214 7.200 7.789 5 0.374 0.213 7.202 7.790 6 0.375 0.212 7.203 7.790 7 0.375 0.213 7.202 7.790 8 0.374 0.213 7.202 7.789 9 0.375 0.214 7.200 7.789 10 0.374 0.213 7.201 7.789 11 0.375 0.214 7.200 7.789 12 0.376 0.212 7.201 7.789 13 0.375 0.213 7.201 7.789 14 0.375 0.214 7.200 7.789 15 0.375 0.214 7.200 7.789 16 0.375 0.214 7.201 7.789 17 0.365 0.273 7.196 7.834 18 0.365 0.273 7.194 7.832 19 0.365 0.272 7.197 7.834 20 0.365 0.273 7.199 7.837 21 0.366 0.273 7.196 7.835 22 0.365 0.273 7.196 7.835 23 0.365 0.273 7.197 7.835 24 0.365 0.273 7.195 7.832 25 0.364 0.272 7.199 7.835 26 0.365 0.272 7.195 7.833 27 0.365 0.273 7.197 7.835 28 0.365 0.273 7.196 7.834 29 0.365 0.272 7.194 7.831 30 0.366 0.273 7.195 7.834 31 0.366 0.273 7.196 7.834 32 0.364 0.271 7.199 7.835 33 0.366 0.274 7.200 7.839 34 0.366 0.275 7.201 7.842 35 0.366 0.274 7.200 7.840 36 0.366 0.274 7.199 7.839 37 0.365 0.273 7.199 7.837 38 0.365 0.273 7.199 7.837 39 0.365 0.272 7.199 7.837 40 0.366 0.274 7.199 7.839 41 0.365 0.272 7.202 7.839 42 0.365 0.273 7.200 7.838 43 0.366 0.274 7.199 7.839 44 0.365 0.273 7.202 7.840 45 0.365 0.272 7.203 7.840 46 0.365 0.273 7.199 7.837 47 0.366 0.275 7.193 7.834 48 0.366 0.273 7.200 7.838 49 0.373 0.216 7.218 7.807 50 0.376 0.216 7.204 7.796 51 0.376 0.215 7.218 7.808 52 0.377 0.218 7.204 7.799 53 0.358 0.246 7.166 7.770 54 0.375 0.213 7.212 7.800 55 0.374 0.213 7.214 7.801 56 0.377 0.216 7.203 7.796 57 0.376 0.216 7.203 7.796 58 0.376 0.215 7.205 7.796 59 0.376 0.216 7.203 7.795 60 0.379 0.220 7.210 7.809 61 0.376 0.216 7.203 7.795 62 0.380 0.222 7.218 7.821 63 0.374 0.213 7.211 7.798 64 0.376 0.217 7.203 7.796 65 1.139 0.641 0.340 2.121 66 1.098 0.613 0.306 2.017 67 1.105 0.701 0.326 2.132 68 1.168 0.618 0.348 2.134 69 0.151 0.631 0.000 0.782 70 0.147 0.639 0.000 0.786 71 0.150 0.636 0.000 0.786 72 0.152 0.629 0.000 0.781 73 0.518 0.671 0.099 1.287 -------------------------------------------------- tot 29.32 21.42 462.26 513.00 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): 6489.834 User time (sec): 4921.823 System time (sec): 1568.011 Elapsed time (sec): 6493.587 Maximum memory used (kb): 217288. Average memory used (kb): N/A Minor page faults: 561782 Major page faults: 7 Voluntary context switches: 3260