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 2024.09.18 10:34:30 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 10 2.77 7 2.77 11 2.77 5 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 2.79 19 2.80 21 2.80 3 0.408 0.661 0.002- 1 2.77 2 2.77 14 2.77 12 2.77 7 2.77 4 2.77 19 2.79 25 2.80 26 2.80 4 0.158 0.911 0.002- 8 2.77 2 2.77 6 2.77 12 2.77 9 2.77 3 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 24 2.80 18 2.80 20 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 2.81 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- 4 2.77 16 2.77 6 2.77 5 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 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 30 2.80 32 2.80 28 2.80 10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 16 2.77 9 2.77 12 2.77 17 2.80 20 2.80 28 2.80 11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 9 2.77 13 2.77 30 2.80 17 2.80 21 2.80 12 0.158 0.661 0.002- 3 2.77 4 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.80 26 2.80 27 2.80 13 0.658 0.161 0.002- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.80 30 2.80 31 2.80 14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.80 25 2.80 27 2.80 15 0.408 0.161 0.002- 2 2.77 16 2.77 11 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 10 2.77 14 2.77 12 2.77 20 2.79 22 2.80 27 2.80 17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.76 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77 28 2.77 10 2.80 11 2.80 1 2.80 18 0.741 0.494 0.081- 36 2.75 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 19 2.78 20 2.78 25 2.78 7 2.80 5 2.80 1 2.80 19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 41 2.77 17 2.77 25 2.77 26 2.78 18 2.78 3 2.79 2 2.80 1 2.80 20 0.992 0.494 0.081- 36 2.76 34 2.76 35 2.76 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77 18 2.78 16 2.79 10 2.80 5 2.80 21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.76 19 2.77 23 2.77 30 2.77 22 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 39 2.76 33 2.77 31 2.77 27 2.77 21 2.77 20 2.77 23 2.77 24 2.77 15 2.80 16 2.80 8 2.80 23 0.242 0.994 0.081- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77 26 2.78 4 2.79 2 2.79 8 2.80 24 0.992 0.244 0.081- 35 2.75 46 2.76 44 2.77 23 2.77 18 2.77 22 2.77 29 2.77 20 2.77 32 2.78 8 2.80 6 2.80 5 2.80 25 0.491 0.494 0.081- 41 2.75 42 2.76 26 2.77 27 2.77 31 2.77 43 2.77 19 2.77 29 2.78 18 2.78 14 2.80 3 2.80 7 2.81 26 0.241 0.744 0.081- 45 2.75 28 2.76 27 2.76 25 2.77 32 2.77 47 2.77 43 2.77 19 2.78 23 2.78 12 2.80 3 2.80 4 2.81 27 0.241 0.494 0.081- 34 2.76 33 2.76 26 2.76 28 2.76 20 2.77 25 2.77 43 2.77 22 2.77 31 2.77 14 2.80 16 2.80 12 2.80 28 0.992 0.744 0.081- 40 2.76 34 2.76 26 2.76 27 2.76 20 2.77 32 2.77 47 2.77 17 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.741 0.244 0.081- 48 2.76 44 2.76 42 2.76 18 2.77 31 2.77 30 2.77 24 2.77 25 2.78 32 2.78 13 2.80 7 2.80 6 2.80 30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77 28 2.78 11 2.80 9 2.80 13 2.80 31 0.491 0.244 0.081- 37 2.76 33 2.76 42 2.76 22 2.77 27 2.77 21 2.77 25 2.77 29 2.77 30 2.77 15 2.80 14 2.80 13 2.80 32 0.992 0.993 0.081- 46 2.75 48 2.75 26 2.77 28 2.77 23 2.77 30 2.77 24 2.78 29 2.78 47 2.79 9 2.80 4 2.80 6 2.81 33 0.325 0.327 0.159- 31 2.76 27 2.76 22 2.77 43 2.77 42 2.77 37 2.77 34 2.77 39 2.78 35 2.78 51 2.78 49 2.80 50 2.80 34 0.075 0.577 0.159- 27 2.76 47 2.76 20 2.76 28 2.76 43 2.77 35 2.77 33 2.77 36 2.77 40 2.77 55 2.79 51 2.80 53 2.82 35 0.075 0.327 0.158- 24 2.75 22 2.76 20 2.76 36 2.77 34 2.77 39 2.77 51 2.77 44 2.77 46 2.77 33 2.78 58 2.80 57 2.81 36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.76 35 2.77 44 2.77 41 2.77 38 2.77 34 2.77 55 2.78 40 2.78 64 2.81 58 2.81 37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 48 2.77 33 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.81 38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.76 45 2.77 40 2.77 36 2.77 41 2.77 39 2.77 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 2.76 45 2.77 35 2.77 46 2.77 38 2.77 33 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.825 0.827 0.158- 17 2.76 28 2.76 30 2.76 37 2.77 38 2.77 47 2.77 48 2.77 34 2.77 36 2.78 55 2.79 54 2.79 56 2.80 41 0.575 0.576 0.158- 25 2.75 18 2.76 42 2.76 44 2.77 36 2.77 19 2.77 38 2.77 45 2.78 43 2.78 62 2.80 64 2.80 60 2.83 42 0.575 0.327 0.159- 29 2.76 25 2.76 31 2.76 41 2.76 44 2.77 33 2.77 48 2.77 37 2.77 43 2.78 49 2.79 52 2.81 60 2.82 43 0.324 0.577 0.159- 47 2.75 34 2.77 27 2.77 33 2.77 26 2.77 45 2.77 25 2.77 42 2.78 41 2.78 62 2.80 49 2.81 53 2.82 44 0.825 0.327 0.159- 29 2.76 24 2.77 48 2.77 18 2.77 41 2.77 42 2.77 36 2.77 46 2.77 35 2.77 58 2.79 59 2.80 60 2.82 45 0.325 0.827 0.158- 26 2.75 19 2.76 23 2.77 38 2.77 47 2.77 39 2.77 43 2.77 46 2.77 41 2.78 63 2.80 61 2.80 62 2.81 46 0.075 0.077 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 35 2.77 45 2.77 39 2.77 47 2.78 57 2.80 59 2.80 63 2.80 47 0.076 0.825 0.159- 43 2.75 34 2.76 26 2.77 45 2.77 28 2.77 40 2.77 46 2.78 54 2.79 63 2.79 32 2.79 48 2.79 53 2.82 48 0.825 0.077 0.158- 32 2.75 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77 47 2.79 54 2.80 59 2.80 52 2.81 49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 62 2.79 42 2.79 53 2.79 33 2.80 51 2.80 43 2.81 50 0.409 0.158 0.237- 56 2.76 51 2.76 61 2.77 49 2.77 52 2.77 57 2.77 39 2.80 37 2.80 33 2.80 51 0.159 0.406 0.237- 57 2.75 50 2.76 58 2.76 35 2.77 33 2.78 53 2.78 49 2.80 34 2.80 55 2.80 52 0.659 0.159 0.238- 49 2.75 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 0.158 0.658 0.239- 68 2.54 67 2.77 55 2.78 51 2.78 49 2.79 54 2.79 63 2.80 62 2.81 43 2.82 47 2.82 34 2.82 54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.79 55 2.79 40 2.79 63 2.79 53 2.79 48 2.80 55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.78 53 2.78 40 2.79 54 2.79 34 2.79 51 2.80 56 0.658 0.909 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80 37 2.81 57 0.159 0.159 0.237- 51 2.75 63 2.75 59 2.77 61 2.77 50 2.77 58 2.77 39 2.80 46 2.80 35 2.81 58 0.908 0.409 0.237- 51 2.76 60 2.76 59 2.77 55 2.77 64 2.77 57 2.77 44 2.79 35 2.80 36 2.81 59 0.909 0.159 0.238- 54 2.76 58 2.77 60 2.77 63 2.77 57 2.77 52 2.77 46 2.80 48 2.80 44 2.80 60 0.659 0.409 0.239- 65 2.58 49 2.76 58 2.76 59 2.77 52 2.77 62 2.77 64 2.77 42 2.82 44 2.82 41 2.83 61 0.409 0.909 0.238- 62 2.76 63 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.80 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.25 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 43 2.80 41 2.80 53 2.81 45 2.81 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.79 54 2.79 45 2.80 46 2.80 53 2.80 64 0.659 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81 38 2.81 65 0.624 0.338 0.320- 71 0.89 66 2.39 60 2.58 66 0.461 0.581 0.311- 69 1.11 62 2.25 65 2.39 67 0.244 0.534 0.325- 70 1.05 72 1.53 68 1.56 53 2.77 68 0.143 0.695 0.326- 70 0.97 67 1.56 53 2.54 69 0.458 0.599 0.348- 66 1.11 70 0.146 0.613 0.313- 68 0.97 67 1.05 71 0.632 0.337 0.351- 65 0.89 72 0.366 0.429 0.354- 67 1.53 73 0.474 0.460 0.371- 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) 0.658044020 0.660869940 0.001990420 0.408037300 0.910973500 0.001988850 0.408135140 0.660904420 0.002107550 0.158063800 0.910993560 0.002104500 0.907985220 0.410824470 0.001989920 0.908003110 0.161023530 0.001958480 0.658211710 0.410849870 0.002002930 0.157976060 0.160918800 0.001933710 0.907995570 0.910989780 0.002103390 0.907949440 0.660894110 0.002076190 0.657978690 0.910893820 0.002071730 0.158072830 0.660919750 0.002032910 0.658120850 0.160912440 0.001997820 0.408163770 0.410844050 0.002119200 0.408026410 0.160861670 0.002084670 0.158040100 0.410772070 0.002081200 0.741395300 0.744163710 0.081000080 0.741454060 0.494041900 0.080998450 0.491190700 0.744431280 0.080961650 0.991722590 0.494240370 0.080993090 0.491380560 0.994098420 0.081047540 0.241617850 0.244229690 0.081043160 0.241504750 0.994156260 0.080887440 0.991575220 0.244045140 0.080919230 0.490812830 0.494375520 0.081198810 0.241275330 0.743674690 0.081293290 0.241265360 0.494299050 0.081301550 0.991897370 0.743715370 0.081215400 0.741307920 0.244183040 0.081020170 0.741385570 0.993951290 0.081002880 0.491097190 0.244234540 0.081075410 0.991781620 0.993460060 0.081155890 0.325268830 0.326967500 0.158739620 0.075032800 0.576725240 0.158616190 0.074841150 0.326846310 0.158241150 0.825004330 0.576272840 0.158232540 0.575140770 0.077029490 0.158386240 0.574957310 0.826476510 0.158385370 0.324799780 0.076823180 0.158318450 0.824763910 0.827005880 0.158376840 0.575164420 0.576233730 0.158446410 0.574918480 0.327220380 0.158526560 0.324263520 0.577171430 0.159220970 0.824824260 0.326676520 0.158532340 0.324915640 0.826865150 0.158390650 0.074614570 0.076844580 0.158263700 0.075912590 0.825124400 0.159352390 0.824921490 0.077159440 0.158243610 0.410887750 0.407194960 0.237883540 0.408989660 0.158403890 0.237476900 0.158701410 0.406469890 0.236888120 0.658677870 0.159044790 0.237854760 0.157865570 0.657965310 0.239022120 0.906791060 0.910955440 0.237267660 0.905938110 0.659690380 0.236858100 0.657981630 0.909447720 0.237497750 0.158673670 0.158824110 0.237453470 0.908303830 0.408826640 0.237497170 0.908690670 0.159234660 0.237610840 0.659079060 0.408573900 0.238546450 0.408723460 0.908979350 0.237509500 0.410212130 0.659250560 0.237843190 0.158994480 0.910235280 0.237502100 0.658594170 0.659019160 0.237608180 0.623547960 0.338480400 0.319965170 0.460695980 0.581214550 0.310712940 0.244104270 0.534391130 0.324525160 0.143456240 0.695244960 0.325533880 0.458272310 0.598822880 0.348484820 0.145831860 0.612618190 0.313035580 0.632113510 0.337327780 0.350591870 0.366269280 0.429355700 0.353661050 0.473956180 0.459559080 0.370920510 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) 0.65804402 0.66086994 0.00199042 0.40803730 0.91097350 0.00198885 0.40813514 0.66090442 0.00210755 0.15806380 0.91099356 0.00210450 0.90798522 0.41082447 0.00198992 0.90800311 0.16102353 0.00195848 0.65821171 0.41084987 0.00200293 0.15797606 0.16091880 0.00193371 0.90799557 0.91098978 0.00210339 0.90794944 0.66089411 0.00207619 0.65797869 0.91089382 0.00207173 0.15807283 0.66091975 0.00203291 0.65812085 0.16091244 0.00199782 0.40816377 0.41084405 0.00211920 0.40802641 0.16086167 0.00208467 0.15804010 0.41077207 0.00208120 0.74139530 0.74416371 0.08100008 0.74145406 0.49404190 0.08099845 0.49119070 0.74443128 0.08096165 0.99172259 0.49424037 0.08099309 0.49138056 0.99409842 0.08104754 0.24161785 0.24422969 0.08104316 0.24150475 0.99415626 0.08088744 0.99157522 0.24404514 0.08091923 0.49081283 0.49437552 0.08119881 0.24127533 0.74367469 0.08129329 0.24126536 0.49429905 0.08130155 0.99189737 0.74371537 0.08121540 0.74130792 0.24418304 0.08102017 0.74138557 0.99395129 0.08100288 0.49109719 0.24423454 0.08107541 0.99178162 0.99346006 0.08115589 0.32526883 0.32696750 0.15873962 0.07503280 0.57672524 0.15861619 0.07484115 0.32684631 0.15824115 0.82500433 0.57627284 0.15823254 0.57514077 0.07702949 0.15838624 0.57495731 0.82647651 0.15838537 0.32479978 0.07682318 0.15831845 0.82476391 0.82700588 0.15837684 0.57516442 0.57623373 0.15844641 0.57491848 0.32722038 0.15852656 0.32426352 0.57717143 0.15922097 0.82482426 0.32667652 0.15853234 0.32491564 0.82686515 0.15839065 0.07461457 0.07684458 0.15826370 0.07591259 0.82512440 0.15935239 0.82492149 0.07715944 0.15824361 0.41088775 0.40719496 0.23788354 0.40898966 0.15840389 0.23747690 0.15870141 0.40646989 0.23688812 0.65867787 0.15904479 0.23785476 0.15786557 0.65796531 0.23902212 0.90679106 0.91095544 0.23726766 0.90593811 0.65969038 0.23685810 0.65798163 0.90944772 0.23749775 0.15867367 0.15882411 0.23745347 0.90830383 0.40882664 0.23749717 0.90869067 0.15923466 0.23761084 0.65907906 0.40857390 0.23854645 0.40872346 0.90897935 0.23750950 0.41021213 0.65925056 0.23784319 0.15899448 0.91023528 0.23750210 0.65859417 0.65901916 0.23760818 0.62354796 0.33848040 0.31996517 0.46069598 0.58121455 0.31071294 0.24410427 0.53439113 0.32452516 0.14345624 0.69524496 0.32553388 0.45827231 0.59882288 0.34848482 0.14583186 0.61261819 0.31303558 0.63211351 0.33732778 0.35059187 0.36626928 0.42935570 0.35366105 0.47395618 0.45955908 0.37092051 position of ions in cartesian coordinates (Angst): 10.95916573 6.34536649 0.05782650 9.57380287 8.74674481 0.05778089 8.18864252 6.34569755 0.06122941 6.80248329 8.74693742 0.06114080 12.34412419 3.94454592 0.05781198 10.95956386 1.54607321 0.05689857 9.57505148 3.94478980 0.05818995 2.64350962 1.54506764 0.05617894 15.11687964 8.74690112 0.06110856 13.72997571 6.34559856 0.06031833 12.34443596 8.74597976 0.06018876 5.41631208 6.34584474 0.05906094 8.18852882 1.54500658 0.05804149 6.80276312 3.94473392 0.06156787 5.41547574 1.54451911 0.06056469 4.02926839 3.94404280 0.06046388 12.34500763 7.14511461 2.35324780 10.95912170 4.74356106 2.35320044 9.57249793 7.14768370 2.35213131 13.73492366 4.74546668 2.35304472 10.95861985 9.54487172 2.35462663 4.03266729 2.34498015 2.35449938 8.18859277 9.54542707 2.34997534 12.34634538 2.34320819 2.35089891 8.18213726 4.74676433 2.35902139 6.79751750 7.14041927 2.36176626 5.41500592 4.74603010 2.36200623 15.11981327 7.14080986 2.35950336 9.57242170 2.34453224 2.35383146 13.72958438 9.54345904 2.35332915 6.79864626 2.34502672 2.35543632 16.50297682 9.53874248 2.35777446 5.41875000 3.13939021 4.61176904 4.02892777 5.53744813 4.60818310 2.64161195 3.13822660 4.59728729 12.34127804 5.53310439 4.59703714 6.80353628 0.73960142 4.60150250 10.95602333 7.93544392 4.60147723 4.02688750 0.73762052 4.59953304 13.72853825 7.94052669 4.60122941 9.57111155 5.53272887 4.60325058 8.18799212 3.14181824 4.60557914 6.79459686 5.54173223 4.62575342 10.95565724 3.13659635 4.60574706 8.18599116 7.93917546 4.60163062 1.25322814 0.73782600 4.59794242 5.41566989 7.92246159 4.62957149 9.57355011 0.74084914 4.59735876 6.81273506 3.90969705 6.91109091 5.41253062 1.52092064 6.89927704 4.01275136 3.90273526 6.88217156 8.18435122 1.52707427 6.91025479 5.39763643 6.31747758 6.94416941 15.10333500 8.74657141 6.89319811 13.70100348 6.33404090 6.88129941 12.33645217 8.73209498 6.89988278 2.63963215 1.52495540 6.89859634 12.33658172 3.92536368 6.89986593 10.95727026 1.52889731 6.90316832 9.57205098 3.92293699 6.93035005 9.57035579 8.72759791 6.90022415 8.20250181 6.32981795 6.90991865 6.80859816 8.73965676 6.90000916 10.95500548 6.32759616 6.90309104 8.78956156 3.24993173 9.29576035 8.32962251 5.58055240 9.02696074 5.66872901 5.13097565 9.42823906 5.44453947 6.67541948 9.45754482 8.40036240 5.74961941 10.12432501 5.01284048 5.88207557 9.09443904 8.87813746 3.23886481 10.18553990 6.44090155 4.12247419 10.27470698 7.80224615 4.41247303 10.77613595 -------------------------------------------------------------------------------------------------------- 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 4537 (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) : 0.4235213E+04 (-0.2539629E+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 249, dipolmoment 0.000000 0.000000 -0.000225 electrons x Angstroem Tr[quadrupol] -14243.746325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003782 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64860163 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407875.26507767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.57893685 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00298005 eigenvalues EBANDS = 2476.98769583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.21295908 eV energy without entropy = 4235.21593913 energy(sigma->0) = 4235.21395243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.4337726E+04 (-0.3935879E+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 249, dipolmoment 0.000000 0.000000 -0.000225 electrons x Angstroem Tr[quadrupol] -14243.746325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003782 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64860163 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407875.26507767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.57893685 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00178465 eigenvalues EBANDS = -1860.73988893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.51343028 eV energy without entropy = -102.51164563 energy(sigma->0) = -102.51283539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3234167E+03 (-0.3026670E+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 249, dipolmoment 0.000000 0.000000 -0.000225 electrons x Angstroem Tr[quadrupol] -14243.746325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003782 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64860163 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407875.26507767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.57893685 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01007136 eigenvalues EBANDS = -2184.16846486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.93015020 eV energy without entropy = -425.94022156 energy(sigma->0) = -425.93350732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.8618540E+01 (-0.8496348E+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 249, dipolmoment 0.000000 0.000000 -0.000225 electrons x Angstroem Tr[quadrupol] -14243.746325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003782 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64860163 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407875.26507767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.57893685 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01441707 eigenvalues EBANDS = -2192.79135105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.54869069 eV energy without entropy = -434.56310775 energy(sigma->0) = -434.55349638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.2942922E+00 (-0.2934849E+00) number of electron 674.0000010 magnetization 69.7933344 augmentation part 188.6646442 magnetization 54.5628378 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.000225 electrons x Angstroem Tr[quadrupol] -14243.746325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99463E+01 rms(broyden)= 0.99459E+01 rms(prec ) = 0.10013E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64860163 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407875.26507767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.57893685 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01457275 eigenvalues EBANDS = -2193.08579898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.84298293 eV energy without entropy = -434.85755568 energy(sigma->0) = -434.84784051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9713 total energy-change (2. order) : 0.5587736E+02 (-0.1136607E+02) number of electron 674.0000011 magnetization 66.4292587 augmentation part 198.4743170 magnetization 48.2811118 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.023451 electrons x Angstroem Tr[quadrupol] -14234.693529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.604842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67696E+01 rms(broyden)= 0.67694E+01 rms(prec ) = 0.69542E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0563 1.0563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25720913 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407141.17954618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.73315946 PAW double counting = 52069.57297997 -50360.92760426 entropy T*S EENTRO = 0.00615213 eigenvalues EBANDS = -2788.84183140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.96562237 eV energy without entropy = -378.97177449 energy(sigma->0) = -378.96767308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9905 total energy-change (2. order) :-0.1135371E+03 (-0.1540082E+02) number of electron 674.0000011 magnetization 63.2754082 augmentation part 194.5461248 magnetization 52.8147018 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.521169 electrons x Angstroem Tr[quadrupol] -14258.434933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007946 eV added-field ion interaction -16.551902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89157E+01 rms(broyden)= 0.89155E+01 rms(prec ) = 0.99215E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8852 1.4124 0.3579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.09253497 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407961.87511902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.36129459 PAW double counting = 57206.10317961 -55543.53654528 entropy T*S EENTRO = -0.00315405 eigenvalues EBANDS = -2005.05877352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -492.50272393 eV energy without entropy = -492.49956988 energy(sigma->0) = -492.50167258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9791 total energy-change (2. order) : 0.1103196E+03 (-0.5757355E+01) number of electron 674.0000011 magnetization 61.2291373 augmentation part 201.5248365 magnetization 46.2724740 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.271983 electrons x Angstroem Tr[quadrupol] -14246.270899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002164 eV added-field ion interaction 7.014965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32136E+01 rms(broyden)= 0.32134E+01 rms(prec ) = 0.37888E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9500 1.9125 0.6198 0.3178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.66518437 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407359.40767299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.81975795 PAW double counting = 60407.28301876 -58779.74328047 entropy T*S EENTRO = 0.00876948 eigenvalues EBANDS = -2491.22273830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.18310241 eV energy without entropy = -382.19187189 energy(sigma->0) = -382.18602557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10284 total energy-change (2. order) :-0.1387486E+03 (-0.4871196E+01) number of electron 674.0000011 magnetization 59.4183047 augmentation part 196.5720139 magnetization 46.5537061 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -3.373245 electrons x Angstroem Tr[quadrupol] -14242.125360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.332889 eV added-field ion interaction -16.551003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90400E+01 rms(broyden)= 0.90397E+01 rms(prec ) = 0.12536E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8337 2.1644 0.7231 0.3146 0.1327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.76849183 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407305.00107613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.24031492 PAW double counting = 61301.76475328 -59678.44527437 entropy T*S EENTRO = -0.00722710 eigenvalues EBANDS = -2654.66555058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -520.93170937 eV energy without entropy = -520.92448227 energy(sigma->0) = -520.92930034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10379 total energy-change (2. order) : 0.1369684E+03 (-0.3154119E+01) number of electron 674.0000011 magnetization 58.1256029 augmentation part 201.3779782 magnetization 40.5629347 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.631227 electrons x Angstroem Tr[quadrupol] -14247.931612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011657 eV added-field ion interaction 14.397218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33786E+01 rms(broyden)= 0.33782E+01 rms(prec ) = 0.37995E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7509 2.2252 0.7493 0.3914 0.2822 0.1065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.03794480 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407418.03607201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.86480020 PAW double counting = 62115.31811494 -60499.45885552 entropy T*S EENTRO = 0.00906383 eigenvalues EBANDS = -2433.11214030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.96328528 eV energy without entropy = -383.97234911 energy(sigma->0) = -383.96630655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9800 total energy-change (2. order) : 0.9127444E+01 (-0.6645228E+00) number of electron 674.0000011 magnetization 57.3294900 augmentation part 201.2545354 magnetization 40.4903816 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.051147 electrons x Angstroem Tr[quadrupol] -14246.927894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction -0.556158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16810E+01 rms(broyden)= 0.16809E+01 rms(prec ) = 0.18657E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7063 2.0100 0.7433 0.7433 0.3176 0.3176 0.1057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09614871 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407426.72529471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.61778819 PAW double counting = 62338.40361755 -60723.47195673 entropy T*S EENTRO = 0.00396107 eigenvalues EBANDS = -2397.17396406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.83584119 eV energy without entropy = -374.83980227 energy(sigma->0) = -374.83716155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10249 total energy-change (2. order) :-0.4431639E+01 (-0.4919126E+00) number of electron 674.0000011 magnetization 56.0808259 augmentation part 200.9140216 magnetization 39.6421915 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.190551 electrons x Angstroem Tr[quadrupol] -14245.945150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001062 eV added-field ion interaction -2.640541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13595E+01 rms(broyden)= 0.13594E+01 rms(prec ) = 0.14496E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6902 1.9949 0.8003 0.8003 0.5104 0.3097 0.3097 0.1061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.01078013 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407418.49605598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.72188997 PAW double counting = 61847.08573784 -60225.30078359 entropy T*S EENTRO = -0.00346745 eigenvalues EBANDS = -2411.69944002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.26748032 eV energy without entropy = -379.26401287 energy(sigma->0) = -379.26632450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10141 total energy-change (2. order) :-0.2676210E+01 (-0.1605151E+00) number of electron 674.0000011 magnetization 53.9689488 augmentation part 200.7291942 magnetization 38.2253870 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.115827 electrons x Angstroem Tr[quadrupol] -14246.763718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000392 eV added-field ion interaction -1.259479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12853E+01 rms(broyden)= 0.12853E+01 rms(prec ) = 0.13566E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6923 2.0938 1.0095 0.6984 0.6984 0.3384 0.3384 0.1061 0.2551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.39251192 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407443.13449011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.62132326 PAW double counting = 61852.55284248 -60230.09685090 entropy T*S EENTRO = -0.00628716 eigenvalues EBANDS = -2389.68659826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94368999 eV energy without entropy = -381.93740282 energy(sigma->0) = -381.94159427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10054 total energy-change (2. order) :-0.9053169E+00 (-0.5366399E-01) number of electron 674.0000011 magnetization 51.9314202 augmentation part 200.5298404 magnetization 36.0200770 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.089476 electrons x Angstroem Tr[quadrupol] -14248.126291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction -0.172056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95974E+00 rms(broyden)= 0.95973E+00 rms(prec ) = 0.99237E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6928 2.1480 1.0772 0.7466 0.7466 0.5361 0.1061 0.3139 0.3139 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48009321 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407490.83603293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.45573282 PAW double counting = 62043.32723513 -60422.50844286 entropy T*S EENTRO = -0.00836432 eigenvalues EBANDS = -2341.17308669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84900687 eV energy without entropy = -382.84064255 energy(sigma->0) = -382.84621876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10327 total energy-change (2. order) :-0.2617187E+01 (-0.4802214E-01) number of electron 674.0000011 magnetization 48.1822939 augmentation part 200.4468969 magnetization 32.4037205 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.094419 electrons x Angstroem Tr[quadrupol] -14249.088998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000261 eV added-field ion interaction 0.381859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85870E+00 rms(broyden)= 0.85868E+00 rms(prec ) = 0.88782E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7001 2.1610 1.1095 1.1095 0.6691 0.6691 0.1061 0.3165 0.3165 0.3262 0.2177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.03398139 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407521.20851401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.49069161 PAW double counting = 62086.19044791 -60466.03860836 entropy T*S EENTRO = -0.00407921 eigenvalues EBANDS = -2311.34397179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.46619368 eV energy without entropy = -385.46211447 energy(sigma->0) = -385.46483394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11509 total energy-change (2. order) :-0.4956238E+01 (-0.1251564E+00) number of electron 674.0000011 magnetization 43.6217902 augmentation part 200.3069461 magnetization 28.8403744 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.105610 electrons x Angstroem Tr[quadrupol] -14250.241612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000326 eV added-field ion interaction 0.742223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78621E+00 rms(broyden)= 0.78620E+00 rms(prec ) = 0.83028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7656 2.0928 2.0928 1.1547 0.6125 0.6125 0.6292 0.1061 0.3209 0.3209 0.2671 0.2115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.39428008 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407559.44657029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.61757504 PAW double counting = 61986.40905398 -60365.84420424 entropy T*S EENTRO = -0.00538744 eigenvalues EBANDS = -2275.96103806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.42243214 eV energy without entropy = -390.41704471 energy(sigma->0) = -390.42063633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11998 total energy-change (2. order) :-0.5399954E+01 (-0.1994956E+00) number of electron 674.0000011 magnetization 37.2548211 augmentation part 200.1509101 magnetization 23.5764020 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.168685 electrons x Angstroem Tr[quadrupol] -14250.850237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000832 eV added-field ion interaction -5.860574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64542E+00 rms(broyden)= 0.64540E+00 rms(prec ) = 0.67930E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8675 2.9805 2.6621 1.1032 0.7773 0.6600 0.6600 0.1061 0.3228 0.3228 0.3490 0.2575 0.2084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.79097717 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407589.96144997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.48260899 PAW double counting = 61757.85881674 -60135.51263223 entropy T*S EENTRO = -0.01300380 eigenvalues EBANDS = -2242.88156197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.82238628 eV energy without entropy = -395.80938248 energy(sigma->0) = -395.81805168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12670 total energy-change (2. order) :-0.6566270E+01 (-0.3653931E+00) number of electron 674.0000011 magnetization 34.8846222 augmentation part 200.0448485 magnetization 23.6285543 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.220484 electrons x Angstroem Tr[quadrupol] -14251.536064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001422 eV added-field ion interaction -10.291600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69548E+00 rms(broyden)= 0.69547E+00 rms(prec ) = 0.71647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8771 3.7701 2.4556 0.9790 0.9790 0.6365 0.6365 0.1061 0.3416 0.3416 0.3461 0.3461 0.2571 0.2073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.35936108 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407609.59112454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.61726505 PAW double counting = 61480.39151586 -59855.72838471 entropy T*S EENTRO = -0.01920910 eigenvalues EBANDS = -2223.83193918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.38865675 eV energy without entropy = -402.36944764 energy(sigma->0) = -402.38225371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11072 total energy-change (2. order) :-0.1725728E+01 (-0.6132707E-01) number of electron 674.0000011 magnetization 31.9014530 augmentation part 200.0235093 magnetization 21.5643680 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.240478 electrons x Angstroem Tr[quadrupol] -14251.584399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001692 eV added-field ion interaction -12.659830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67238E+00 rms(broyden)= 0.67237E+00 rms(prec ) = 0.70054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8918 4.3748 2.3938 1.0340 1.0340 0.6213 0.6213 0.4789 0.4789 0.1061 0.3080 0.3080 0.2769 0.2412 0.2079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.99086186 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407609.25361452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.57114169 PAW double counting = 61456.02451588 -59831.26516647 entropy T*S EENTRO = -0.01380162 eigenvalues EBANDS = -2222.58218059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.11438498 eV energy without entropy = -404.10058336 energy(sigma->0) = -404.10978444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11577 total energy-change (2. order) :-0.2481616E+01 (-0.8323018E-01) number of electron 674.0000011 magnetization 25.4535953 augmentation part 199.9826646 magnetization 16.0727654 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.245231 electrons x Angstroem Tr[quadrupol] -14251.673207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001759 eV added-field ion interaction -12.178399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61988E+00 rms(broyden)= 0.61987E+00 rms(prec ) = 0.65629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0414 6.5109 2.2418 1.1898 1.1898 0.7966 0.6854 0.6854 0.5732 0.1061 0.3190 0.3190 0.3424 0.2578 0.2081 0.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.47222474 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407603.29070321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.70989090 PAW double counting = 61448.06582410 -59823.39039135 entropy T*S EENTRO = -0.00362670 eigenvalues EBANDS = -2229.57307843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.59600117 eV energy without entropy = -406.59237447 energy(sigma->0) = -406.59479227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13175 total energy-change (2. order) :-0.3613732E+01 (-0.2257275E+00) number of electron 674.0000011 magnetization 21.4359041 augmentation part 199.9795631 magnetization 14.3855515 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.248563 electrons x Angstroem Tr[quadrupol] -14251.677006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001807 eV added-field ion interaction -12.343849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55051E+00 rms(broyden)= 0.55050E+00 rms(prec ) = 0.57457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1607 8.6448 2.1523 1.4145 1.4145 0.8758 0.6942 0.6942 0.5923 0.1061 0.3927 0.3199 0.3199 0.2910 0.2602 0.2074 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.30672644 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407582.75559422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.69256708 PAW double counting = 61454.96671222 -59830.83273143 entropy T*S EENTRO = -0.02466878 eigenvalues EBANDS = -2249.97660279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.20973269 eV energy without entropy = -410.18506391 energy(sigma->0) = -410.20150976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11673 total energy-change (2. order) :-0.1945734E+01 (-0.6803174E-01) number of electron 674.0000011 magnetization 19.5085006 augmentation part 199.9669398 magnetization 14.5518200 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.204196 electrons x Angstroem Tr[quadrupol] -14251.612704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001220 eV added-field ion interaction -8.312848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55897E+00 rms(broyden)= 0.55896E+00 rms(prec ) = 0.56524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1534 9.3422 2.1658 1.4774 1.4774 0.8340 0.7052 0.7052 0.6101 0.1061 0.3955 0.3210 0.3210 0.2639 0.2639 0.2224 0.2092 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.33831491 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407560.23898558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.76010812 PAW double counting = 61462.66347099 -59838.98247862 entropy T*S EENTRO = -0.02981143 eigenvalues EBANDS = -2276.07994404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.15546686 eV energy without entropy = -412.12565544 energy(sigma->0) = -412.14552972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10498 total energy-change (2. order) :-0.1110533E+01 (-0.1218518E-01) number of electron 674.0000011 magnetization 18.7073492 augmentation part 199.9802772 magnetization 14.6634593 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.194233 electrons x Angstroem Tr[quadrupol] -14251.381486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001104 eV added-field ion interaction -7.327722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55353E+00 rms(broyden)= 0.55352E+00 rms(prec ) = 0.55990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0935 9.3848 2.1685 1.4784 1.4784 0.8340 0.7059 0.7059 0.6109 0.3930 0.3205 0.3205 0.1061 0.2636 0.2636 0.2047 0.1996 0.1646 0.0803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.32355777 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407545.82902120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.59812093 PAW double counting = 61439.23970217 -59815.57094930 entropy T*S EENTRO = -0.02267754 eigenvalues EBANDS = -2291.41859106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.26599946 eV energy without entropy = -413.24332192 energy(sigma->0) = -413.25844028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10435 total energy-change (2. order) :-0.4275464E+00 (-0.3313388E-02) number of electron 674.0000011 magnetization 17.2205091 augmentation part 199.9869748 magnetization 13.5292439 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.194412 electrons x Angstroem Tr[quadrupol] -14251.275372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001106 eV added-field ion interaction -7.334456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55496E+00 rms(broyden)= 0.55496E+00 rms(prec ) = 0.56272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0990 9.6866 2.1796 1.4755 1.4755 0.8564 0.7062 0.7062 0.6097 0.4326 0.4326 0.1061 0.3945 0.3206 0.3206 0.2738 0.2738 0.2346 0.2076 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.31682115 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407540.91512766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.16142576 PAW double counting = 61426.16879478 -59802.46044374 entropy T*S EENTRO = -0.01915644 eigenvalues EBANDS = -2296.35971853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.69354589 eV energy without entropy = -413.67438946 energy(sigma->0) = -413.68716041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10933 total energy-change (2. order) :-0.2741365E+00 (-0.4111374E-02) number of electron 674.0000011 magnetization 14.9614266 augmentation part 199.9816176 magnetization 11.9147674 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.190587 electrons x Angstroem Tr[quadrupol] -14251.136287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001063 eV added-field ion interaction -7.190169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56173E+00 rms(broyden)= 0.56173E+00 rms(prec ) = 0.57048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1200 10.2588 2.1845 1.4576 1.4576 0.7895 0.7895 0.8825 0.7015 0.7015 0.6135 0.4094 0.1061 0.3220 0.3220 0.2849 0.2849 0.2499 0.2076 0.1887 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.46115138 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407533.90283003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.87032377 PAW double counting = 61409.13173069 -59785.37811258 entropy T*S EENTRO = -0.01100440 eigenvalues EBANDS = -2303.55279997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.96768237 eV energy without entropy = -413.95667797 energy(sigma->0) = -413.96401424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11607 total energy-change (2. order) :-0.3306806E+00 (-0.6479850E-02) number of electron 674.0000011 magnetization 10.3156727 augmentation part 199.9804497 magnetization 8.0444951 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.179137 electrons x Angstroem Tr[quadrupol] -14250.947618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000939 eV added-field ion interaction -6.758208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52859E+00 rms(broyden)= 0.52859E+00 rms(prec ) = 0.53453E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2330 12.1043 2.1716 1.5962 1.5962 1.2831 1.2831 0.8296 0.6980 0.6980 0.6441 0.4885 0.1061 0.3194 0.3194 0.3412 0.3412 0.2559 0.2497 0.2074 0.1902 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.89323651 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407524.00271723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49293809 PAW double counting = 61392.79824397 -59769.05453345 entropy T*S EENTRO = 0.00217203 eigenvalues EBANDS = -2313.84156167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29836296 eV energy without entropy = -414.30053500 energy(sigma->0) = -414.29908697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12364 total energy-change (2. order) :-0.3135936E+00 (-0.1196599E-01) number of electron 674.0000011 magnetization 7.5880744 augmentation part 199.9944538 magnetization 6.0486771 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.135531 electrons x Angstroem Tr[quadrupol] -14250.388753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000537 eV added-field ion interaction -3.899974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37026E+00 rms(broyden)= 0.37026E+00 rms(prec ) = 0.37614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 14.6489 2.0573 1.7494 1.7494 1.4099 1.4099 0.7542 0.7542 0.7157 0.6801 0.6801 0.5026 0.1061 0.3628 0.3199 0.3199 0.3083 0.2594 0.2469 0.2074 0.1901 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.75187229 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407498.96108158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02580133 PAW double counting = 61378.45609876 -59754.87998601 entropy T*S EENTRO = 0.01290000 eigenvalues EBANDS = -2341.43142010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.61195653 eV energy without entropy = -414.62485652 energy(sigma->0) = -414.61625652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11557 total energy-change (2. order) :-0.4620889E+00 (-0.5360194E-02) number of electron 674.0000011 magnetization 7.2537297 augmentation part 200.0322400 magnetization 6.0529573 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.118396 electrons x Angstroem Tr[quadrupol] -14249.467449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000410 eV added-field ion interaction -3.053671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30142E+00 rms(broyden)= 0.30142E+00 rms(prec ) = 0.31989E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4143 16.5019 1.8387 1.8387 1.9521 1.5858 1.5858 0.8858 0.8858 0.6748 0.6748 0.7091 0.5281 0.1061 0.3926 0.3205 0.3205 0.3297 0.3297 0.2581 0.2463 0.2074 0.1901 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.59830208 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407464.03923992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29020155 PAW double counting = 61438.41475680 -59815.56088259 entropy T*S EENTRO = 0.00828619 eigenvalues EBANDS = -2376.19932835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07404546 eV energy without entropy = -415.08233165 energy(sigma->0) = -415.07680752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4178832E+00 (-0.3914967E-02) number of electron 674.0000011 magnetization 6.5766138 augmentation part 200.0679529 magnetization 5.4164674 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.105082 electrons x Angstroem Tr[quadrupol] -14248.909301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000323 eV added-field ion interaction -1.769688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29584E+00 rms(broyden)= 0.29583E+00 rms(prec ) = 0.32089E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4913 18.6241 2.0730 2.0730 1.8126 1.7342 1.7342 0.9722 0.9722 0.6789 0.6789 0.6383 0.6066 0.4879 0.1061 0.3201 0.3201 0.3605 0.3179 0.2583 0.2463 0.1901 0.2075 0.2123 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.88237234 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407440.66856929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.69850790 PAW double counting = 61500.27087576 -59878.05948802 entropy T*S EENTRO = 0.01004517 eigenvalues EBANDS = -2400.03953133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.49192869 eV energy without entropy = -415.50197386 energy(sigma->0) = -415.49527708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10893 total energy-change (2. order) :-0.3556842E+00 (-0.3503227E-02) number of electron 674.0000011 magnetization 5.0213912 augmentation part 200.1109988 magnetization 3.8793248 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.081206 electrons x Angstroem Tr[quadrupol] -14248.193691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction -0.640728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22575E+00 rms(broyden)= 0.22574E+00 rms(prec ) = 0.24160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5483 20.6543 2.1480 2.1480 2.0079 2.0079 1.5220 1.0052 1.0052 0.6864 0.6864 0.6390 0.6390 0.5354 0.1061 0.3857 0.3201 0.3201 0.3359 0.3114 0.2589 0.2458 0.2074 0.1901 0.1663 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.01146187 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407413.71593854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.14343481 PAW double counting = 61543.96283890 -59922.28946812 entropy T*S EENTRO = 0.00892248 eigenvalues EBANDS = -2427.38272310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84761292 eV energy without entropy = -415.85653540 energy(sigma->0) = -415.85058708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10560 total energy-change (2. order) :-0.2297205E+00 (-0.2285356E-02) number of electron 674.0000011 magnetization 3.7636383 augmentation part 200.1536881 magnetization 2.9081944 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.053430 electrons x Angstroem Tr[quadrupol] -14247.469641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction -0.262157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13576E+00 rms(broyden)= 0.13575E+00 rms(prec ) = 0.14130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5672 21.8776 2.2358 2.2358 2.0432 2.0432 1.4631 1.0128 1.0128 0.7011 0.7011 0.7133 0.7133 0.5690 0.4787 0.1061 0.3604 0.3201 0.3201 0.3151 0.2841 0.2582 0.2464 0.2074 0.1901 0.1665 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.39014254 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407386.64278852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.68515881 PAW double counting = 61572.42761506 -59951.24271577 entropy T*S EENTRO = 0.00649014 eigenvalues EBANDS = -2454.11509445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07733341 eV energy without entropy = -416.08382355 energy(sigma->0) = -416.07949679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10455 total energy-change (2. order) :-0.2120924E+00 (-0.1527131E-02) number of electron 674.0000011 magnetization 2.7520526 augmentation part 200.1842482 magnetization 2.1643022 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.003408 electrons x Angstroem Tr[quadrupol] -14246.948159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.148909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92136E-01 rms(broyden)= 0.92133E-01 rms(prec ) = 0.96295E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5604 22.4535 2.4762 2.4762 1.9174 1.9174 1.4253 1.0318 1.0318 0.8138 0.8138 0.6923 0.6923 0.5970 0.5188 0.1061 0.3856 0.3203 0.3203 0.3314 0.3144 0.2582 0.2582 0.2444 0.2074 0.1901 0.1665 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.50347404 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407368.14897217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33172027 PAW double counting = 61587.86314922 -59966.98775752 entropy T*S EENTRO = 0.00347895 eigenvalues EBANDS = -2472.26837736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28942579 eV energy without entropy = -416.29290474 energy(sigma->0) = -416.29058544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10596 total energy-change (2. order) :-0.1541721E+00 (-0.1051537E-02) number of electron 674.0000011 magnetization 2.0960400 augmentation part 200.1995056 magnetization 1.7336033 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.018839 electrons x Angstroem Tr[quadrupol] -14246.508973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 1.104165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86103E-01 rms(broyden)= 0.86100E-01 rms(prec ) = 0.90201E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5323 22.6713 2.5200 2.5200 1.8762 1.8762 1.4204 1.1113 1.1113 0.8281 0.8281 0.6888 0.6888 0.6164 0.4789 0.4789 0.1061 0.3200 0.3200 0.3367 0.3189 0.3010 0.2603 0.2459 0.2459 0.2074 0.1901 0.1665 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.75653767 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407352.47485901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08229639 PAW double counting = 61600.50410668 -59979.84979964 entropy T*S EENTRO = 0.00082646 eigenvalues EBANDS = -2488.87656524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44359790 eV energy without entropy = -416.44442436 energy(sigma->0) = -416.44387339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10514 total energy-change (2. order) :-0.7020804E-01 (-0.5727211E-03) number of electron 674.0000011 magnetization 1.3896207 augmentation part 200.2019264 magnetization 1.1714733 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.022515 electrons x Angstroem Tr[quadrupol] -14246.165248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.454025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84535E-01 rms(broyden)= 0.84533E-01 rms(prec ) = 0.91403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5202 22.9713 2.6535 2.6535 1.6387 1.6387 1.5187 1.3197 1.3197 0.8352 0.8352 0.6900 0.6900 0.6518 0.5893 0.5893 0.1061 0.3880 0.3201 0.3201 0.3504 0.3160 0.2702 0.2580 0.2464 0.2074 0.1901 0.1818 0.1666 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.10639323 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407342.39604660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97613457 PAW double counting = 61600.27018456 -59979.62584216 entropy T*S EENTRO = -0.00043931 eigenvalues EBANDS = -2499.25804901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51380594 eV energy without entropy = -416.51336663 energy(sigma->0) = -416.51365950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11078 total energy-change (2. order) :-0.7067561E-01 (-0.8079432E-03) number of electron 674.0000011 magnetization 0.5825426 augmentation part 200.1942466 magnetization 0.5178681 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.015860 electrons x Angstroem Tr[quadrupol] -14245.782524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.024247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62242E-01 rms(broyden)= 0.62241E-01 rms(prec ) = 0.66730E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5274 23.5428 2.8432 2.8432 2.0179 1.4849 1.4849 1.2899 1.1386 0.9764 0.8632 0.8632 0.6927 0.6927 0.5855 0.5855 0.5069 0.1061 0.3606 0.3200 0.3200 0.3237 0.3127 0.2615 0.2566 0.2459 0.2074 0.1901 0.1714 0.1666 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.67662308 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407332.12064762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90873886 PAW double counting = 61583.44932328 -59962.58682989 entropy T*S EENTRO = -0.00040955 eigenvalues EBANDS = -2509.32513849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58448155 eV energy without entropy = -416.58407201 energy(sigma->0) = -416.58434504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11372 total energy-change (2. order) :-0.9437587E-01 (-0.9497284E-03) number of electron 674.0000011 magnetization -0.2347538 augmentation part 200.1885256 magnetization -0.1297795 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.013358 electrons x Angstroem Tr[quadrupol] -14245.406495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.822779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50871E-01 rms(broyden)= 0.50869E-01 rms(prec ) = 0.52323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5476 24.1486 3.0231 3.0231 2.1233 1.6086 1.6086 1.5577 1.1231 1.1231 0.8537 0.8537 0.6925 0.6925 0.5972 0.5972 0.5969 0.1061 0.3886 0.3201 0.3201 0.3494 0.3138 0.2970 0.2585 0.2529 0.2465 0.2074 0.1901 0.1716 0.1661 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.47515684 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407320.90158678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81078328 PAW double counting = 61568.70966578 -59947.64890427 entropy T*S EENTRO = -0.00017882 eigenvalues EBANDS = -2520.53765223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67885742 eV energy without entropy = -416.67867860 energy(sigma->0) = -416.67879781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11759 total energy-change (2. order) :-0.1122662E+00 (-0.1294971E-02) number of electron 674.0000011 magnetization -0.4728177 augmentation part 200.1857457 magnetization -0.2158350 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.007973 electrons x Angstroem Tr[quadrupol] -14244.937647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.467317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61255E-01 rms(broyden)= 0.61254E-01 rms(prec ) = 0.65440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5418 24.3542 3.7265 2.3645 2.3645 1.8195 1.5957 1.5957 1.1893 1.1893 0.8759 0.8759 0.6911 0.6911 0.6266 0.6266 0.5829 0.4633 0.1061 0.3201 0.3201 0.3546 0.3546 0.3158 0.2819 0.2588 0.2469 0.2460 0.2074 0.1901 0.1715 0.1662 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.11969855 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407306.90700472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67608597 PAW double counting = 61566.06899337 -59944.92869980 entropy T*S EENTRO = 0.00014548 eigenvalues EBANDS = -2534.23420130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79112366 eV energy without entropy = -416.79126914 energy(sigma->0) = -416.79117215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11233 total energy-change (2. order) :-0.5620476E-01 (-0.5898567E-03) number of electron 674.0000011 magnetization -0.3990321 augmentation part 200.1857059 magnetization -0.1158147 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.002398 electrons x Angstroem Tr[quadrupol] -14244.689335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.133398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55959E-01 rms(broyden)= 0.55958E-01 rms(prec ) = 0.58570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5404 24.3663 4.5792 2.4558 2.4558 1.7282 1.5539 1.5539 1.2541 1.2541 0.9062 0.9062 0.6924 0.6924 0.6678 0.6678 0.5595 0.5595 0.1061 0.3830 0.3201 0.3201 0.3545 0.3145 0.3003 0.2597 0.2533 0.2466 0.2074 0.1901 0.2227 0.1714 0.1662 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51898485 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407299.82004303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60495610 PAW double counting = 61569.71131128 -59948.57612456 entropy T*S EENTRO = 0.00060674 eigenvalues EBANDS = -2540.70087858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84732842 eV energy without entropy = -416.84793515 energy(sigma->0) = -416.84753066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11446 total energy-change (2. order) :-0.4618694E-01 (-0.5205695E-03) number of electron 674.0000011 magnetization -0.1925281 augmentation part 200.1850213 magnetization 0.0492076 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.016041 electrons x Angstroem Tr[quadrupol] -14244.535580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.844479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49987E-01 rms(broyden)= 0.49987E-01 rms(prec ) = 0.52598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5259 24.3171 4.9952 2.5787 2.5787 1.5460 1.5460 1.6471 1.2996 1.2996 0.9352 0.9352 0.6941 0.6941 0.6918 0.6918 0.5745 0.5745 0.4124 0.1061 0.3201 0.3201 0.3498 0.3498 0.3148 0.2819 0.2588 0.2488 0.2457 0.2074 0.1901 0.1663 0.1650 0.1708 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.80789624 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407295.89978409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56677293 PAW double counting = 61568.92694665 -59947.74314819 entropy T*S EENTRO = 0.00033016 eigenvalues EBANDS = -2543.96638782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89351536 eV energy without entropy = -416.89384552 energy(sigma->0) = -416.89362541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11637 total energy-change (2. order) :-0.3247370E-01 (-0.5084635E-03) number of electron 674.0000011 magnetization -0.1434916 augmentation part 200.1824756 magnetization 0.0196775 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.031876 electrons x Angstroem Tr[quadrupol] -14244.419832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -1.582992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25953E-01 rms(broyden)= 0.25952E-01 rms(prec ) = 0.26460E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5322 24.4096 5.5529 2.6229 2.6229 1.5215 1.5215 1.5316 1.5316 1.5165 0.9697 0.9697 0.6955 0.6955 0.7276 0.7276 0.5987 0.5987 0.5890 0.1061 0.3997 0.3636 0.3201 0.3201 0.3150 0.3150 0.2693 0.2588 0.2460 0.2460 0.2074 0.1901 0.1715 0.1661 0.1660 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.06936100 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407293.31042835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55193145 PAW double counting = 61566.16750965 -59944.90969278 entropy T*S EENTRO = 0.00023715 eigenvalues EBANDS = -2545.90876597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92598906 eV energy without entropy = -416.92622621 energy(sigma->0) = -416.92606811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11465 total energy-change (2. order) :-0.6456926E-01 (-0.3873766E-03) number of electron 674.0000011 magnetization -0.1746411 augmentation part 200.1823648 magnetization -0.0556221 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.045977 electrons x Angstroem Tr[quadrupol] -14244.308946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction -2.146069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19165E-01 rms(broyden)= 0.19165E-01 rms(prec ) = 0.19749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5675 24.5704 6.9348 2.6582 2.6582 1.8771 1.8771 1.5170 1.5170 1.2759 0.9942 0.9942 0.6942 0.6942 0.7616 0.7616 0.6781 0.6781 0.5743 0.5246 0.1061 0.3793 0.3201 0.3201 0.3557 0.3127 0.3127 0.2683 0.2585 0.2468 0.2443 0.2074 0.1901 0.1715 0.1661 0.1661 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.50625198 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407290.49983317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49240229 PAW double counting = 61566.39386651 -59945.12667843 entropy T*S EENTRO = 0.00009212 eigenvalues EBANDS = -2548.17051841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99055831 eV energy without entropy = -416.99065043 energy(sigma->0) = -416.99058902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11726 total energy-change (2. order) :-0.8173171E-01 (-0.3568951E-03) number of electron 674.0000011 magnetization -0.1786658 augmentation part 200.1822080 magnetization -0.0810988 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.058258 electrons x Angstroem Tr[quadrupol] -14244.199810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction -2.545518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17034E-01 rms(broyden)= 0.17033E-01 rms(prec ) = 0.18148E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6064 24.7188 8.6933 2.8106 2.8106 1.9306 1.9306 1.5468 1.5468 1.2233 1.0681 1.0681 0.6943 0.6943 0.7667 0.7667 0.7481 0.7481 0.5753 0.5753 0.1061 0.3906 0.3201 0.3201 0.3586 0.3285 0.3114 0.3026 0.2664 0.2583 0.2468 0.2444 0.2074 0.1901 0.1715 0.1661 0.1661 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.10676634 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407287.52070340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40821337 PAW double counting = 61568.82334602 -59947.58369156 entropy T*S EENTRO = 0.00011045 eigenvalues EBANDS = -2550.72019002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07229002 eV energy without entropy = -417.07240047 energy(sigma->0) = -417.07232684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11690 total energy-change (2. order) :-0.1056250E+00 (-0.2734694E-03) number of electron 674.0000011 magnetization -0.1169759 augmentation part 200.1840844 magnetization -0.0427618 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.068595 electrons x Angstroem Tr[quadrupol] -14244.121624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000138 eV added-field ion interaction -2.792490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12826E-01 rms(broyden)= 0.12826E-01 rms(prec ) = 0.13693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6300 24.6574 10.2727 2.9401 2.9401 2.0246 1.5674 1.5674 1.6984 1.3201 1.1436 1.1436 0.9310 0.6944 0.6944 0.7718 0.7718 0.6141 0.6141 0.6206 0.4814 0.1061 0.3851 0.3597 0.3201 0.3201 0.3145 0.3145 0.2074 0.2748 0.2616 0.2576 0.2468 0.2437 0.1901 0.1715 0.1661 0.1661 0.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.85975550 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407285.23761314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30068131 PAW double counting = 61571.33031807 -59950.11985951 entropy T*S EENTRO = 0.00006586 eigenvalues EBANDS = -2552.72512192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17791504 eV energy without entropy = -417.17798090 energy(sigma->0) = -417.17793700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11103 total energy-change (2. order) :-0.4393979E-01 (-0.8942005E-04) number of electron 674.0000011 magnetization -0.0428457 augmentation part 200.1849615 magnetization 0.0027784 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.075678 electrons x Angstroem Tr[quadrupol] -14244.106888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction -2.855063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75799E-02 rms(broyden)= 0.75794E-02 rms(prec ) = 0.79233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6391 24.4929 11.3521 3.0368 3.0368 2.3666 1.5656 1.5656 1.5016 1.5016 1.1129 1.1129 1.0217 0.7996 0.7996 0.6945 0.6945 0.6662 0.6662 0.5599 0.5599 0.1061 0.3939 0.3201 0.3201 0.3714 0.3510 0.3124 0.3124 0.2074 0.2684 0.2585 0.2507 0.2443 0.2451 0.1901 0.1715 0.1661 0.1661 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.79715244 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407284.72619271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25858799 PAW double counting = 61572.75364991 -59951.55943054 entropy T*S EENTRO = 0.00005207 eigenvalues EBANDS = -2553.15953278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22185483 eV energy without entropy = -417.22190690 energy(sigma->0) = -417.22187219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10651 total energy-change (2. order) :-0.5379113E-02 (-0.2567805E-04) number of electron 674.0000011 magnetization -0.0162150 augmentation part 200.1861636 magnetization 0.0047809 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.081274 electrons x Angstroem Tr[quadrupol] -14244.125492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction -2.823693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42454E-02 rms(broyden)= 0.42449E-02 rms(prec ) = 0.46165E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6240 24.4335 11.6521 3.0529 3.0529 2.4487 1.5611 1.5611 1.5899 1.5899 1.0725 1.0725 1.0588 0.8223 0.8223 0.6944 0.6944 0.6723 0.6723 0.5687 0.5404 0.5404 0.1061 0.3868 0.3201 0.3201 0.3629 0.3399 0.3108 0.3108 0.2074 0.2690 0.2586 0.2480 0.2454 0.2420 0.1901 0.1715 0.1661 0.1661 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.82849680 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407285.16533046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25446227 PAW double counting = 61574.39896970 -59953.22780786 entropy T*S EENTRO = 0.00001722 eigenvalues EBANDS = -2552.72990040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22723395 eV energy without entropy = -417.22725116 energy(sigma->0) = -417.22723969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8581 total energy-change (2. order) :-0.7265918E-03 (-0.6547974E-05) number of electron 674.0000011 magnetization 0.0043569 augmentation part 200.1863497 magnetization 0.0167459 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.084159 electrons x Angstroem Tr[quadrupol] -14244.147643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000207 eV added-field ion interaction -2.672815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29583E-02 rms(broyden)= 0.29580E-02 rms(prec ) = 0.35883E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6174 24.3786 11.8784 3.0437 3.0437 2.5129 1.7562 1.7562 1.5566 1.5566 1.1591 1.0863 1.0863 0.8375 0.8375 0.6947 0.6947 0.7399 0.7399 0.6643 0.5804 0.5804 0.1061 0.3917 0.3871 0.3201 0.3201 0.3553 0.3141 0.3141 0.2947 0.2074 0.2675 0.2585 0.2477 0.2453 0.2420 0.1901 0.1715 0.1661 0.1661 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.97936094 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407285.61313519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25538555 PAW double counting = 61574.79558920 -59953.63213686 entropy T*S EENTRO = -0.00001650 eigenvalues EBANDS = -2552.42686646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22796054 eV energy without entropy = -417.22794404 energy(sigma->0) = -417.22795504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7791 total energy-change (2. order) :-0.4903172E-03 (-0.3040768E-05) number of electron 674.0000011 magnetization 0.0071049 augmentation part 200.1857916 magnetization 0.0124476 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.087291 electrons x Angstroem Tr[quadrupol] -14244.190058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000223 eV added-field ion interaction -2.251406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19989E-02 rms(broyden)= 0.19987E-02 rms(prec ) = 0.23612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6027 24.3735 11.9453 3.0740 3.0740 2.5166 1.8357 1.8357 1.5552 1.5552 1.1880 1.1155 1.1155 0.8772 0.8772 0.6948 0.6948 0.7483 0.7483 0.7058 0.5878 0.5878 0.4976 0.1061 0.3959 0.3201 0.3201 0.3720 0.3572 0.3137 0.3137 0.2879 0.2074 0.2676 0.2585 0.2474 0.2452 0.2413 0.1901 0.1715 0.1661 0.1661 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.40075471 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407286.37498072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25869304 PAW double counting = 61574.17033495 -59953.00447354 entropy T*S EENTRO = -0.00002659 eigenvalues EBANDS = -2552.09261150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22845086 eV energy without entropy = -417.22842427 energy(sigma->0) = -417.22844199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6869 total energy-change (2. order) :-0.4367684E-03 (-0.1219556E-05) number of electron 674.0000011 magnetization 0.0038760 augmentation part 200.1857439 magnetization 0.0073292 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.088758 electrons x Angstroem Tr[quadrupol] -14244.209750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000230 eV added-field ion interaction -2.024417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17253E-02 rms(broyden)= 0.17251E-02 rms(prec ) = 0.20733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5864 24.3750 11.9764 3.0706 3.0706 2.3880 1.9525 1.9525 1.5557 1.5557 1.2227 1.1617 1.1617 0.9570 0.9570 0.6948 0.6948 0.7604 0.7604 0.6879 0.6461 0.5829 0.5829 0.1061 0.4044 0.3201 0.3201 0.3792 0.3608 0.3339 0.3112 0.3112 0.2074 0.2784 0.2666 0.2584 0.2473 0.2451 0.2414 0.1901 0.1715 0.1661 0.1661 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.62773549 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407286.72761480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25928243 PAW double counting = 61573.83936546 -59952.67460702 entropy T*S EENTRO = -0.00004444 eigenvalues EBANDS = -2551.96686353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22888762 eV energy without entropy = -417.22884318 energy(sigma->0) = -417.22887281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6758 total energy-change (2. order) :-0.5371656E-03 (-0.8719227E-06) number of electron 674.0000011 magnetization 0.0043842 augmentation part 200.1856726 magnetization 0.0075208 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.092643 electrons x Angstroem Tr[quadrupol] -14244.027038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000251 eV added-field ion interaction -5.706404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31355E-02 rms(broyden)= 0.31354E-02 rms(prec ) = 0.44616E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5726 24.3761 12.0095 2.9382 2.9382 2.5371 2.5371 1.5567 1.5567 1.5260 1.5260 1.0965 1.0965 1.1324 0.8354 0.8354 0.6946 0.6946 0.8001 0.7210 0.7210 0.5657 0.5657 0.5304 0.1061 0.3888 0.3888 0.3201 0.3201 0.3540 0.3145 0.3145 0.3016 0.2074 0.2704 0.2658 0.2584 0.2472 0.2453 0.2411 0.1901 0.1715 0.1661 0.1661 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.94572760 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407287.10572252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25970892 PAW double counting = 61573.34474644 -59952.18021143 entropy T*S EENTRO = -0.00004081 eigenvalues EBANDS = -2547.90749178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22942479 eV energy without entropy = -417.22938399 energy(sigma->0) = -417.22941119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6499 total energy-change (2. order) :-0.3280920E-03 (-0.5275102E-06) number of electron 674.0000011 magnetization 0.0066340 augmentation part 200.1854458 magnetization 0.0090140 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.096173 electrons x Angstroem Tr[quadrupol] -14243.942827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000271 eV added-field ion interaction -7.645462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28409E-02 rms(broyden)= 0.28409E-02 rms(prec ) = 0.42347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6038 24.2323 12.0202 3.4019 2.4460 2.1053 2.1053 1.6105 1.6105 1.2921 1.2921 1.1731 0.8504 0.8504 0.6963 0.6963 0.5815 0.5815 0.5450 0.5450 0.4726 0.1089 0.3944 0.3713 0.3557 0.1720 0.1663 0.1656 0.1635 0.1898 0.3253 0.2074 0.3094 0.3019 0.2878 0.2679 0.2643 0.2576 0.2419 0.2483 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.00665066 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407287.41343041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26104207 PAW double counting = 61572.74921554 -59951.57989441 entropy T*S EENTRO = -0.00003688 eigenvalues EBANDS = -2545.66715823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22975288 eV energy without entropy = -417.22971601 energy(sigma->0) = -417.22974059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6216 total energy-change (2. order) :-0.1506829E-03 (-0.3093918E-06) number of electron 674.0000011 magnetization 0.0074953 augmentation part 200.1856904 magnetization 0.0089690 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.097162 electrons x Angstroem Tr[quadrupol] -14243.899425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000276 eV added-field ion interaction -8.593796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26659E-02 rms(broyden)= 0.26659E-02 rms(prec ) = 0.38405E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5975 24.2297 12.0382 3.5038 2.6482 2.2012 2.2012 1.6082 1.6082 1.5783 1.2269 1.2269 0.8990 0.8990 0.6952 0.6952 0.6286 0.6286 0.5695 0.5211 0.5211 0.1135 0.3932 0.3932 0.3500 0.1717 0.1664 0.1656 0.1636 0.1906 0.3345 0.3200 0.2073 0.3088 0.2890 0.2890 0.2664 0.2586 0.2531 0.2493 0.2417 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.05831150 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407287.41464422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26006800 PAW double counting = 61573.20427059 -59952.04064729 entropy T*S EENTRO = -0.00003821 eigenvalues EBANDS = -2544.71108272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22990357 eV energy without entropy = -417.22986535 energy(sigma->0) = -417.22989083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6673 total energy-change (2. order) :-0.3993051E-03 (-0.9341829E-06) number of electron 674.0000011 magnetization 0.0028435 augmentation part 200.1857452 magnetization 0.0035148 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.096966 electrons x Angstroem Tr[quadrupol] -14243.896378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction -8.865802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22486E-02 rms(broyden)= 0.22481E-02 rms(prec ) = 0.31827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5732 24.2278 12.0190 3.5712 2.7340 2.2053 2.2053 1.6125 1.6125 1.6655 1.2154 1.2154 0.8946 0.8946 0.6469 0.6469 0.6422 0.6422 0.5627 0.5627 0.5845 0.0576 0.4453 0.4075 0.3724 0.3543 0.1636 0.1659 0.1663 0.1716 0.1905 0.2073 0.3218 0.3139 0.3049 0.2930 0.2778 0.2682 0.2585 0.2404 0.2404 0.2484 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.78630562 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407287.74635692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26076489 PAW double counting = 61572.99078474 -59951.82681243 entropy T*S EENTRO = -0.00003571 eigenvalues EBANDS = -2544.10881185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23030287 eV energy without entropy = -417.23026716 energy(sigma->0) = -417.23029097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6016 total energy-change (2. order) :-0.2520520E-03 (-0.2579131E-06) number of electron 674.0000011 magnetization -0.0023052 augmentation part 200.1856007 magnetization -0.0005629 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.097617 electrons x Angstroem Tr[quadrupol] -14243.898912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000279 eV added-field ion interaction -8.925289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17047E-02 rms(broyden)= 0.17046E-02 rms(prec ) = 0.25006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5618 24.2525 11.9833 3.6752 2.8594 2.0731 2.0731 2.0464 1.6156 1.6156 1.1979 1.1979 0.8705 0.8705 0.7652 0.7652 0.6773 0.6773 0.6023 0.6023 0.5955 0.0792 0.4810 0.4254 0.3741 0.3741 0.3535 0.1716 0.1663 0.1658 0.1636 0.1904 0.2072 0.3196 0.3139 0.3029 0.2781 0.2781 0.2676 0.2584 0.2373 0.2383 0.2481 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.72681502 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407287.97401979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26140181 PAW double counting = 61572.62538581 -59951.45984266 entropy T*S EENTRO = -0.00003262 eigenvalues EBANDS = -2543.82412128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23055492 eV energy without entropy = -417.23052231 energy(sigma->0) = -417.23054405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) :-0.2388230E-03 (-0.1300499E-06) number of electron 674.0000011 magnetization -0.0022253 augmentation part 200.1854841 magnetization 0.0007967 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.098046 electrons x Angstroem Tr[quadrupol] -14243.911771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000281 eV added-field ion interaction -8.671999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74888E-03 rms(broyden)= 0.74852E-03 rms(prec ) = 0.97468E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5722 24.2712 11.9626 4.2047 3.1968 2.2420 2.0744 2.0744 1.6063 1.6063 1.2680 1.2680 0.9555 0.9555 0.7515 0.7515 0.7527 0.7527 0.6785 0.6023 0.5674 0.5674 0.0791 0.4576 0.3959 0.3797 0.3576 0.3532 0.1716 0.1663 0.1658 0.1636 0.1905 0.3203 0.3112 0.2073 0.2993 0.2750 0.2750 0.2676 0.2583 0.2392 0.2392 0.2486 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.98010259 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407288.11197426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26173654 PAW double counting = 61572.44135270 -59951.27523535 entropy T*S EENTRO = -0.00003606 eigenvalues EBANDS = -2543.94059870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23079375 eV energy without entropy = -417.23075769 energy(sigma->0) = -417.23078173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5413 total energy-change (2. order) :-0.4561967E-03 (-0.2843974E-06) number of electron 674.0000011 magnetization 0.0009017 augmentation part 200.1853876 magnetization 0.0032937 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.098045 electrons x Angstroem Tr[quadrupol] -14243.941374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000281 eV added-field ion interaction -8.086838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13717E-02 rms(broyden)= 0.13716E-02 rms(prec ) = 0.19930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5283 20.2281 11.7441 4.2756 2.7734 2.3706 1.7068 1.7068 1.8698 1.3078 1.3078 0.9061 0.9061 0.8174 0.8174 0.6355 0.6355 0.5945 0.0325 0.5127 0.5127 0.4077 0.4077 0.3911 0.3705 0.1634 0.1661 0.1661 0.1714 0.1902 0.3460 0.3115 0.3115 0.2983 0.2757 0.2656 0.2369 0.2576 0.2406 0.2457 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.56526401 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407288.35600320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26221416 PAW double counting = 61572.45784223 -59951.29288139 entropy T*S EENTRO = -0.00003357 eigenvalues EBANDS = -2544.28151097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23124994 eV energy without entropy = -417.23121638 energy(sigma->0) = -417.23123875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4188 total energy-change (2. order) :-0.2317151E-03 (-0.1470256E-06) number of electron 674.0000011 magnetization -0.0004982 augmentation part 200.1853735 magnetization 0.0006609 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.097968 electrons x Angstroem Tr[quadrupol] -14243.982597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000281 eV added-field ion interaction -7.203544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11369E-02 rms(broyden)= 0.11367E-02 rms(prec ) = 0.16495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5161 20.2343 11.7796 4.3945 2.9079 2.4089 1.6947 1.6947 1.8252 1.4368 1.2083 0.9166 0.9166 0.9056 0.8715 0.6504 0.6504 0.6022 0.6022 0.5387 0.0325 0.4185 0.4185 0.4191 0.3922 0.3689 0.1714 0.1634 0.1661 0.1661 0.1902 0.3329 0.3074 0.3074 0.2984 0.2747 0.2657 0.2369 0.2567 0.2406 0.2457 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.44855887 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407288.44783437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26225538 PAW double counting = 61572.59105593 -59951.42759384 entropy T*S EENTRO = -0.00003632 eigenvalues EBANDS = -2545.07174610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23148166 eV energy without entropy = -417.23144533 energy(sigma->0) = -417.23146955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3741 total energy-change (2. order) :-0.2173623E-03 (-0.6846318E-07) number of electron 674.0000011 magnetization -0.0008562 augmentation part 200.1853398 magnetization 0.0004429 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.098021 electrons x Angstroem Tr[quadrupol] -14244.008983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000281 eV added-field ion interaction -6.622568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60025E-03 rms(broyden)= 0.59986E-03 rms(prec ) = 0.83858E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5248 20.1335 11.7690 4.8568 3.2724 2.4250 2.0562 1.6789 1.6789 1.3498 1.3498 1.1250 0.8946 0.8946 0.8972 0.8612 0.6422 0.6422 0.6172 0.0337 0.5339 0.5206 0.4215 0.3932 0.3932 0.3684 0.3684 0.1714 0.1634 0.1660 0.1660 0.1901 0.3300 0.3068 0.3068 0.2969 0.2747 0.2658 0.2361 0.2562 0.2407 0.2456 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.02953452 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407288.48993600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26217474 PAW double counting = 61572.57904597 -59951.41581701 entropy T*S EENTRO = -0.00003556 eigenvalues EBANDS = -2545.61052446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23169902 eV energy without entropy = -417.23166346 energy(sigma->0) = -417.23168717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4648 total energy-change (2. order) :-0.2531139E-03 (-0.1106787E-06) number of electron 674.0000011 magnetization -0.0004483 augmentation part 200.1853337 magnetization 0.0006981 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.098025 electrons x Angstroem Tr[quadrupol] -14244.034418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000281 eV added-field ion interaction -6.037900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24836E-03 rms(broyden)= 0.24745E-03 rms(prec ) = 0.26227E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5271 20.2917 11.7639 5.4294 3.3381 2.4153 2.1949 1.6825 1.6825 1.4643 1.4643 1.1964 0.9099 0.9099 0.8610 0.8610 0.6446 0.6446 0.6137 0.6137 0.0358 0.5302 0.4244 0.3917 0.3917 0.1634 0.1661 0.1661 0.1714 0.1907 0.3817 0.3665 0.3470 0.2285 0.3076 0.3076 0.2970 0.2880 0.2746 0.2409 0.2455 0.2536 0.2485 0.2656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.61420197 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407288.53803728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26207100 PAW double counting = 61572.61205737 -59951.44916690 entropy T*S EENTRO = -0.00004003 eigenvalues EBANDS = -2546.14689705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23195213 eV energy without entropy = -417.23191210 energy(sigma->0) = -417.23193879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3606 total energy-change (2. order) :-0.1467450E-03 (-0.5343544E-07) number of electron 674.0000011 magnetization -0.0009378 augmentation part 200.1853242 magnetization -0.0001677 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.098014 electrons x Angstroem Tr[quadrupol] -14244.047211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000281 eV added-field ion interaction -5.744783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17001E-03 rms(broyden)= 0.16876E-03 rms(prec ) = 0.19708E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5455 20.2500 11.7581 6.2877 3.5926 2.4101 2.4101 1.6832 1.6832 1.5955 1.4114 1.4114 0.8962 0.8962 0.8825 0.8825 0.8714 0.6436 0.6436 0.6232 0.0328 0.5367 0.5367 0.4162 0.3957 0.3957 0.3664 0.3664 0.1634 0.1660 0.1660 0.1713 0.1899 0.3338 0.2205 0.3072 0.3072 0.2970 0.2796 0.2712 0.2664 0.2412 0.2518 0.2452 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.90731900 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407288.58495505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26210550 PAW double counting = 61572.61503897 -59951.45222619 entropy T*S EENTRO = -0.00003821 eigenvalues EBANDS = -2546.39320168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23209888 eV energy without entropy = -417.23206067 energy(sigma->0) = -417.23208614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.1362181E-03 (-0.6549927E-07) number of electron 674.0000011 magnetization -0.0017960 augmentation part 200.1853148 magnetization -0.0010866 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.097741 electrons x Angstroem Tr[quadrupol] -14244.074304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000279 eV added-field ion interaction -5.145515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19123E-03 rms(broyden)= 0.19013E-03 rms(prec ) = 0.21344E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2652 12.0764 6.1072 6.1072 3.2414 2.5144 2.2252 1.8363 1.4186 1.4186 1.1060 1.1060 0.9209 0.9209 0.8120 0.7553 0.0240 0.6578 0.5814 0.5814 0.4837 0.4741 0.4310 0.4011 0.1712 0.1632 0.1659 0.1659 0.3675 0.3615 0.3398 0.3159 0.3159 0.2227 0.2976 0.2737 0.2656 0.2384 0.2536 0.2416 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.50658902 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407288.59258640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26200326 PAW double counting = 61572.60783872 -59951.44481383 entropy T*S EENTRO = -0.00003923 eigenvalues EBANDS = -2546.98508541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23223510 eV energy without entropy = -417.23219587 energy(sigma->0) = -417.23222202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3224 total energy-change (2. order) :-0.6980552E-04 (-0.4013623E-07) number of electron 674.0000011 magnetization -0.0017250 augmentation part 200.1853129 magnetization -0.0009378 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.097652 electrons x Angstroem Tr[quadrupol] -14244.087395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000279 eV added-field ion interaction -4.849491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13068E-03 rms(broyden)= 0.12907E-03 rms(prec ) = 0.13743E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2718 12.0819 6.3699 6.3699 3.3337 2.4903 2.4122 1.8521 1.4624 1.4624 1.1478 1.1478 0.9252 0.9252 0.8185 0.7480 0.6825 0.0285 0.5972 0.5972 0.5664 0.4964 0.4556 0.4056 0.1713 0.1632 0.1662 0.1658 0.3734 0.3657 0.3496 0.3343 0.3237 0.3124 0.2222 0.2386 0.2416 0.2466 0.2545 0.2740 0.2657 0.2974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.80261323 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407288.58954717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26190694 PAW double counting = 61572.58345013 -59951.42021738 entropy T*S EENTRO = -0.00003940 eigenvalues EBANDS = -2547.28433004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23230490 eV energy without entropy = -417.23226550 energy(sigma->0) = -417.23229177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3014 total energy-change (2. order) :-0.3068619E-04 (-0.3044662E-07) number of electron 674.0000011 magnetization -0.0006360 augmentation part 200.1853141 magnetization 0.0000492 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.097550 electrons x Angstroem Tr[quadrupol] -14244.115878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000278 eV added-field ion interaction -4.262333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12136E-03 rms(broyden)= 0.11963E-03 rms(prec ) = 0.13344E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 12.1026 7.0466 6.3622 3.4653 2.4855 2.4014 1.9058 1.6760 1.3743 1.1415 1.1415 1.0188 1.0188 0.8141 0.8141 0.7443 0.6451 0.6125 0.5815 0.0328 0.4921 0.4554 0.4061 0.3931 0.1714 0.1632 0.1660 0.1660 0.1973 0.3699 0.3600 0.3387 0.3286 0.3127 0.2974 0.2386 0.2416 0.2466 0.2554 0.2731 0.2721 0.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.38977181 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407288.58261933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26186239 PAW double counting = 61572.58227653 -59951.41897363 entropy T*S EENTRO = -0.00003821 eigenvalues EBANDS = -2547.87847394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23233559 eV energy without entropy = -417.23229738 energy(sigma->0) = -417.23232285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2989 total energy-change (2. order) :-0.2272285E-04 (-0.2720225E-07) number of electron 674.0000011 magnetization -0.0004667 augmentation part 200.1852988 magnetization -0.0001382 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.097526 electrons x Angstroem Tr[quadrupol] -14244.144606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000278 eV added-field ion interaction -3.679294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71780E-04 rms(broyden)= 0.68806E-04 rms(prec ) = 0.82759E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 12.1309 8.1650 5.9326 3.4659 2.5272 2.3870 2.0916 1.7724 1.3211 1.1286 1.1286 1.0411 1.0411 0.8692 0.8692 0.7362 0.6549 0.6549 0.5724 0.0325 0.5012 0.5012 0.4429 0.4060 0.1842 0.1632 0.1659 0.1659 0.1712 0.3742 0.3620 0.3620 0.3335 0.3103 0.3103 0.2972 0.2746 0.2387 0.2415 0.2467 0.2659 0.2567 0.2567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.97281044 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407288.58365604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26187506 PAW double counting = 61572.58224647 -59951.41884659 entropy T*S EENTRO = -0.00003970 eigenvalues EBANDS = -2548.46060674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23235831 eV energy without entropy = -417.23231862 energy(sigma->0) = -417.23234508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2753 total energy-change (2. order) :-0.1243526E-04 (-0.1957100E-07) number of electron 674.0000011 magnetization -0.0008019 augmentation part 200.1852980 magnetization -0.0005620 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.097497 electrons x Angstroem Tr[quadrupol] -14244.173546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000278 eV added-field ion interaction -3.096439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69555E-04 rms(broyden)= 0.66483E-04 rms(prec ) = 0.92781E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 12.1704 8.4033 6.1612 3.4686 2.6289 2.4020 2.1749 1.8226 1.1140 1.1140 1.2616 1.2616 0.9654 0.9654 0.8425 0.7331 0.7331 0.6581 0.0318 0.5713 0.5489 0.5071 0.4449 0.4173 0.1757 0.1630 0.1707 0.1658 0.1665 0.3952 0.3721 0.3625 0.3352 0.3352 0.3312 0.3101 0.2971 0.2745 0.2387 0.2412 0.2467 0.2658 0.2591 0.2561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.55566627 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407288.57461954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26183216 PAW double counting = 61572.58083521 -59951.41739950 entropy T*S EENTRO = -0.00003891 eigenvalues EBANDS = -2549.05250522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23237075 eV energy without entropy = -417.23233184 energy(sigma->0) = -417.23235778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3041 total energy-change (2. order) :-0.1124803E-04 (-0.3424695E-07) number of electron 674.0000011 magnetization -0.0002319 augmentation part 200.1853076 magnetization 0.0000655 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.097486 electrons x Angstroem Tr[quadrupol] -14244.187559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000278 eV added-field ion interaction -2.805215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52371E-04 rms(broyden)= 0.48214E-04 rms(prec ) = 0.52433E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2430 12.0601 8.6775 3.6800 2.7202 2.3236 2.1814 1.6223 1.4649 1.4649 1.1267 1.0359 0.8938 0.7992 0.7992 0.7249 0.0280 0.6420 0.5673 0.5673 0.5385 0.5385 0.1633 0.1654 0.1713 0.1767 0.4206 0.3935 0.3935 0.3711 0.2089 0.3345 0.3186 0.3046 0.2990 0.2410 0.2469 0.2744 0.2579 0.2579 0.2663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.84689004 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407288.55214077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26172591 PAW double counting = 61572.58568060 -59951.42225766 entropy T*S EENTRO = -0.00003887 eigenvalues EBANDS = -2549.36610003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23238199 eV energy without entropy = -417.23234313 energy(sigma->0) = -417.23236904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2483 total energy-change (2. order) :-0.6055059E-05 (-0.8657858E-08) number of electron 674.0000011 magnetization -0.0002319 augmentation part 200.1853076 magnetization 0.0000655 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.097490 electrons x Angstroem Tr[quadrupol] -14244.202023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000278 eV added-field ion interaction -2.514453 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.13765242 Ewald energy TEWEN = 357391.46322547 -Hartree energ DENC = -407288.54608247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26170749 PAW double counting = 61572.59997283 -59951.43657998 entropy T*S EENTRO = -0.00003916 eigenvalues EBANDS = -2549.66287796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23238805 eV energy without entropy = -417.23234889 energy(sigma->0) = -417.23237500 -------------------------------------------------------------------------------------------------------- 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 -73.8584 2 -73.8593 3 -73.8550 4 -73.8556 5 -73.8447 6 -73.8325 7 -73.8407 8 -73.8498 9 -73.8587 10 -73.8510 11 -73.8641 12 -73.8341 13 -73.8572 14 -73.8571 15 -73.8627 16 -73.8534 17 -74.3875 18 -74.3887 19 -74.3760 20 -74.3604 21 -74.3889 22 -74.3807 23 -74.3674 24 -74.3854 25 -74.3540 26 -74.3793 27 -74.3758 28 -74.3804 29 -74.3926 30 -74.3860 31 -74.3808 32 -74.3518 33 -74.3771 34 -74.3615 35 -74.3825 36 -74.3864 37 -74.3803 38 -74.3759 39 -74.3809 40 -74.3826 41 -74.3591 42 -74.3650 43 -74.3644 44 -74.3593 45 -74.3518 46 -74.3753 47 -74.4064 48 -74.3728 49 -73.8448 50 -73.8715 51 -73.8470 52 -73.8771 53 -74.2224 54 -73.8464 55 -73.8561 56 -73.8757 57 -73.8821 58 -73.8647 59 -73.8683 60 -73.8549 61 -73.8811 62 -73.8719 63 -73.8433 64 -73.8805 65 -41.7794 66 -39.2638 67 -39.1951 68 -40.7042 69 -77.1967 70 -77.0933 71 -76.7799 72 -76.4422 73 -95.1581 E-fermi : -0.2029 XC(G=0): -5.1088 alpha+bet : -5.3875 Fermi energy: -0.2028847328 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6032 1.00000 2 -21.5164 1.00000 3 -21.2303 1.00000 4 -20.9515 1.00000 5 -12.5459 1.00000 6 -9.8168 1.00000 7 -9.3929 1.00000 8 -9.2148 1.00000 9 -8.4556 1.00000 10 -7.9950 1.00000 11 -7.9822 1.00000 12 -7.9778 1.00000 13 -7.9760 1.00000 14 -7.9733 1.00000 15 -7.9696 1.00000 16 -7.8602 1.00000 17 -7.3434 1.00000 18 -7.2988 1.00000 19 -7.2833 1.00000 20 -7.0497 1.00000 21 -7.0447 1.00000 22 -7.0416 1.00000 23 -6.9403 1.00000 24 -6.9039 1.00000 25 -6.9016 1.00000 26 -6.8993 1.00000 27 -6.8801 1.00000 28 -6.8776 1.00000 29 -6.8754 1.00000 30 -6.8713 1.00000 31 -6.8653 1.00000 32 -6.5992 1.00000 33 -6.4410 1.00000 34 -6.4384 1.00000 35 -6.4261 1.00000 36 -6.1412 1.00000 37 -6.1392 1.00000 38 -6.1384 1.00000 39 -6.1365 1.00000 40 -6.1363 1.00000 41 -6.1335 1.00000 42 -6.1287 1.00000 43 -6.1272 1.00000 44 -6.1263 1.00000 45 -6.1247 1.00000 46 -6.1240 1.00000 47 -6.1224 1.00000 48 -6.1204 1.00000 49 -6.1165 1.00000 50 -6.1056 1.00000 51 -6.0278 1.00000 52 -6.0249 1.00000 53 -6.0213 1.00000 54 -5.9791 1.00000 55 -5.9746 1.00000 56 -5.9710 1.00000 57 -5.9665 1.00000 58 -5.9639 1.00000 59 -5.9614 1.00000 60 -5.8304 1.00000 61 -5.7793 1.00000 62 -5.7742 1.00000 63 -5.7688 1.00000 64 -5.7645 1.00000 65 -5.7587 1.00000 66 -5.6841 1.00000 67 -5.6540 1.00000 68 -5.6490 1.00000 69 -5.6470 1.00000 70 -5.6435 1.00000 71 -5.6415 1.00000 72 -5.6117 1.00000 73 -5.3202 1.00000 74 -5.2986 1.00000 75 -5.2970 1.00000 76 -5.2940 1.00000 77 -5.2906 1.00000 78 -5.2865 1.00000 79 -5.2450 1.00000 80 -5.2067 1.00000 81 -5.1896 1.00000 82 -5.1668 1.00000 83 -5.1484 1.00000 84 -5.1382 1.00000 85 -5.1364 1.00000 86 -5.1317 1.00000 87 -5.1268 1.00000 88 -5.1049 1.00000 89 -5.0963 1.00000 90 -5.0943 1.00000 91 -5.0906 1.00000 92 -5.0884 1.00000 93 -5.0835 1.00000 94 -5.0782 1.00000 95 -4.8032 1.00000 96 -4.6881 1.00000 97 -4.6798 1.00000 98 -4.6770 1.00000 99 -4.6719 1.00000 100 -4.6666 1.00000 101 -4.6463 1.00000 102 -4.6317 1.00000 103 -4.6307 1.00000 104 -4.6289 1.00000 105 -4.6254 1.00000 106 -4.6224 1.00000 107 -4.6216 1.00000 108 -4.6197 1.00000 109 -4.6167 1.00000 110 -4.6150 1.00000 111 -4.6111 1.00000 112 -4.6022 1.00000 113 -4.5557 1.00000 114 -4.4909 1.00000 115 -4.4888 1.00000 116 -4.4877 1.00000 117 -4.4851 1.00000 118 -4.4815 1.00000 119 -4.3920 1.00000 120 -4.2134 1.00000 121 -4.2081 1.00000 122 -4.2029 1.00000 123 -4.1950 1.00000 124 -4.1945 1.00000 125 -4.1923 1.00000 126 -4.1901 1.00000 127 -4.1844 1.00000 128 -4.1833 1.00000 129 -4.1181 1.00000 130 -4.1137 1.00000 131 -4.0992 1.00000 132 -4.0885 1.00000 133 -4.0587 1.00000 134 -4.0468 1.00000 135 -4.0426 1.00000 136 -4.0381 1.00000 137 -4.0358 1.00000 138 -4.0305 1.00000 139 -4.0073 1.00000 140 -3.9314 1.00000 141 -3.8989 1.00000 142 -3.8929 1.00000 143 -3.8906 1.00000 144 -3.8873 1.00000 145 -3.8823 1.00000 146 -3.8772 1.00000 147 -3.8743 1.00000 148 -3.8668 1.00000 149 -3.8507 1.00000 150 -3.7655 1.00000 151 -3.7642 1.00000 152 -3.6630 1.00000 153 -3.6593 1.00000 154 -3.6569 1.00000 155 -3.6558 1.00000 156 -3.6487 1.00000 157 -3.6306 1.00000 158 -3.5779 1.00000 159 -3.5691 1.00000 160 -3.5673 1.00000 161 -3.4225 1.00000 162 -3.4135 1.00000 163 -3.4066 1.00000 164 -3.4041 1.00000 165 -3.4003 1.00000 166 -3.3951 1.00000 167 -3.3375 1.00000 168 -3.3072 1.00000 169 -3.3062 1.00000 170 -3.3035 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overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.86957 E6 (eV) : -20.0329 E8 (eV) : -17.8367 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65238 1353.65238 1353.65238 Ewald 392895.47328392650.72037************ -216.03283 -151.99959 147.81108 Hartree403174.18265402962.17689************ -196.73210 -120.86908 102.19957 E(xc) -2991.61404 -2991.57115 -3010.00937 -0.09542 -0.21514 0.15722 Local ************************814846.52532 414.68936 274.76016 -242.25530 n-local 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-.189E+02 0.639E-05 -.531E-04 -.202E-03 ----------------------------------------------------------------------------------------------- -.372E+02 -.114E+02 0.340E+02 0.313E-12 0.298E-12 -.109E-10 0.372E+02 0.114E+02 -.340E+02 0.106E-03 -.405E-03 0.168E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.95917 6.34537 0.05783 -0.002749 -0.000990 -0.025978 9.57380 8.74674 0.05778 0.004503 0.005774 -0.028381 8.18864 6.34570 0.06123 0.001744 0.003309 0.007266 6.80248 8.74694 0.06114 -0.003278 -0.001575 0.009262 12.34412 3.94455 0.05781 0.000563 0.002914 -0.024473 10.95956 1.54607 0.05690 0.000743 0.005536 -0.022197 9.57505 3.94479 0.05819 -0.000384 0.004998 -0.015067 2.64351 1.54507 0.05618 0.000233 0.011976 -0.047987 15.11688 8.74690 0.06111 0.006723 0.000482 0.015279 13.72998 6.34560 0.06032 0.000749 0.006804 -0.010705 12.34444 8.74598 0.06019 -0.001846 0.005965 -0.012115 5.41631 6.34584 0.05906 0.003536 -0.000071 0.003336 8.18853 1.54501 0.05804 0.002568 0.007529 -0.017344 6.80276 3.94473 0.06157 0.001801 0.008193 0.014535 5.41548 1.54452 0.06056 0.001779 0.003446 -0.009528 4.02927 3.94404 0.06046 0.006314 0.002048 -0.007842 12.34501 7.14511 2.35325 0.000433 -0.009648 -0.067482 10.95912 4.74356 2.35320 -0.005525 -0.008147 -0.063640 9.57250 7.14768 2.35213 -0.011151 -0.008081 -0.054713 13.73492 4.74547 2.35304 -0.023781 -0.012954 -0.104132 10.95862 9.54487 2.35463 0.000783 -0.002198 -0.055932 4.03267 2.34498 2.35450 -0.011714 -0.013344 -0.079233 8.18859 9.54543 2.34998 -0.004348 0.006025 -0.080794 12.34635 2.34321 2.35090 -0.006980 -0.015941 -0.065507 8.18214 4.74676 2.35902 0.005957 0.002209 -0.044090 6.79752 7.14042 2.36177 -0.004465 0.008915 -0.019371 5.41501 4.74603 2.36201 0.005610 -0.010149 -0.072103 15.11981 7.14081 2.35950 0.005459 0.013331 -0.044365 9.57242 2.34453 2.35383 0.004662 -0.010780 -0.070133 13.72958 9.54346 2.35333 0.002383 -0.006776 -0.059747 6.79865 2.34503 2.35544 0.006044 -0.009003 -0.059398 16.50298 9.53874 2.35777 0.000407 -0.030610 -0.025396 5.41875 3.13939 4.61177 0.015287 -0.022041 0.021990 4.02893 5.53745 4.60818 -0.018171 -0.006432 0.057385 2.64161 3.13823 4.59729 -0.053713 -0.024307 0.002242 12.34128 5.53310 4.59704 -0.021569 -0.004373 0.034077 6.80354 0.73960 4.60150 0.008404 0.005480 0.067655 10.95602 7.93544 4.60148 0.001026 -0.008624 0.056172 4.02689 0.73762 4.59953 -0.002913 -0.001294 0.056660 13.72854 7.94053 4.60123 0.000535 0.011322 0.066078 9.57111 5.53273 4.60325 -0.006802 -0.000975 0.079182 8.18799 3.14182 4.60558 0.028213 -0.005788 0.060269 6.79460 5.54173 4.62575 -0.010226 0.001536 0.124380 10.95566 3.13660 4.60575 -0.019754 0.007017 0.089163 8.18599 7.93918 4.60163 0.010580 -0.011877 0.091049 1.25323 0.73783 4.59794 -0.006422 -0.013082 0.049580 5.41567 7.92246 4.62957 -0.004644 -0.041904 0.190036 9.57355 0.74085 4.59736 0.009399 -0.016612 0.066105 6.81274 3.90970 6.91109 -0.019448 -0.039727 -0.036171 5.41253 1.52092 6.89928 0.015708 -0.001810 0.019943 4.01275 3.90274 6.88217 -0.037526 -0.074599 -0.111520 8.18435 1.52707 6.91025 -0.008738 -0.012210 -0.018211 5.39764 6.31748 6.94417 -0.017572 -0.097393 -0.072228 15.10334 8.74657 6.89320 0.001906 -0.001289 0.029447 13.70100 6.33404 6.88130 -0.029700 -0.014205 -0.049658 12.33645 8.73209 6.89988 -0.001665 0.019741 0.000814 2.63963 1.52496 6.89860 -0.004024 -0.008596 0.014408 12.33658 3.92536 6.89987 -0.021886 -0.001753 0.025452 10.95727 1.52890 6.90317 -0.022896 0.012673 0.009621 9.57205 3.92294 6.93035 0.039581 0.047808 -0.086723 9.57036 8.72760 6.90022 -0.010530 -0.000710 -0.007265 8.20250 6.32982 6.90992 -0.034910 -0.104686 0.241365 6.80860 8.73966 6.90001 -0.008459 -0.013651 0.023873 10.95501 6.32760 6.90309 -0.018378 -0.011584 0.002969 8.78956 3.24993 9.29576 -0.372303 -0.301332 -6.202902 8.32962 5.58055 9.02696 0.349873 0.944088 1.474554 5.66873 5.13098 9.42824 -0.811078 0.391673 -0.240931 5.44454 6.67542 9.45754 -0.119240 0.443633 0.269527 8.40036 5.74962 10.12433 -0.655129 -0.813660 -2.471103 5.01284 5.88208 9.09444 0.925332 -0.267666 0.220736 8.87814 3.23886 10.18554 -0.582692 0.953812 6.092231 6.44090 4.12247 10.27471 0.137773 0.001922 -0.735639 7.80225 4.41247 10.77614 1.390000 -0.877712 1.633363 ----------------------------------------------------------------------------------- total drift: 0.000278 -0.000301 -0.001082 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1019615211 eV energy without entropy= -455.1019223585 energy(sigma->0) = -455.10194847 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.203 7.792 2 0.375 0.214 7.202 7.792 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.203 7.791 5 0.375 0.214 7.204 7.793 6 0.375 0.213 7.205 7.793 7 0.375 0.213 7.204 7.793 8 0.374 0.214 7.204 7.792 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.202 7.792 12 0.376 0.213 7.203 7.792 13 0.375 0.214 7.203 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.792 16 0.375 0.214 7.203 7.791 17 0.366 0.274 7.197 7.838 18 0.366 0.274 7.196 7.836 19 0.366 0.274 7.198 7.838 20 0.365 0.274 7.201 7.840 21 0.366 0.275 7.197 7.838 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.199 7.839 24 0.366 0.274 7.196 7.836 25 0.365 0.273 7.201 7.839 26 0.366 0.274 7.197 7.836 27 0.366 0.274 7.198 7.838 28 0.366 0.274 7.197 7.837 29 0.366 0.274 7.195 7.835 30 0.366 0.274 7.197 7.838 31 0.366 0.274 7.198 7.837 32 0.365 0.273 7.201 7.838 33 0.366 0.274 7.199 7.839 34 0.366 0.275 7.201 7.841 35 0.366 0.275 7.198 7.840 36 0.366 0.275 7.198 7.839 37 0.366 0.273 7.198 7.837 38 0.365 0.273 7.199 7.837 39 0.366 0.273 7.198 7.837 40 0.366 0.274 7.198 7.838 41 0.366 0.272 7.200 7.838 42 0.365 0.273 7.199 7.838 43 0.366 0.274 7.198 7.837 44 0.366 0.273 7.200 7.839 45 0.366 0.273 7.202 7.841 46 0.366 0.274 7.198 7.838 47 0.367 0.275 7.191 7.833 48 0.366 0.274 7.199 7.838 49 0.373 0.215 7.217 7.804 50 0.376 0.215 7.202 7.794 51 0.374 0.212 7.217 7.803 52 0.377 0.217 7.203 7.796 53 0.358 0.242 7.167 7.767 54 0.375 0.214 7.209 7.798 55 0.374 0.212 7.212 7.798 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.201 7.793 58 0.376 0.215 7.203 7.793 59 0.376 0.215 7.202 7.793 60 0.377 0.219 7.209 7.806 61 0.376 0.216 7.201 7.793 62 0.380 0.223 7.212 7.815 63 0.375 0.213 7.208 7.796 64 0.376 0.216 7.201 7.793 65 1.285 0.818 0.438 2.540 66 1.008 0.513 0.245 1.766 67 1.086 0.716 0.314 2.116 68 1.181 0.638 0.357 2.176 69 0.153 0.623 0.000 0.777 70 0.149 0.635 0.000 0.784 71 0.151 0.638 0.000 0.789 72 0.153 0.630 0.000 0.782 73 0.520 0.673 0.095 1.289 -------------------------------------------------- tot 29.39 21.54 462.30 513.23 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): 5250.214 User time (sec): 4208.881 System time (sec): 1041.333 Elapsed time (sec): 5251.897 Maximum memory used (kb): 215248. Average memory used (kb): N/A Minor page faults: 165219 Major page faults: 0 Voluntary context switches: 2893