vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 00:01:43 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.658 0.661 0.002- 3 2.77 7 2.77 10 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80 18 2.80 2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.80 19 2.80 21 2.80 3 0.408 0.661 0.002- 1 2.77 14 2.77 2 2.77 12 2.77 7 2.77 4 2.77 19 2.79 25 2.80 26 2.81 4 0.158 0.911 0.002- 8 2.77 2 2.77 9 2.77 12 2.77 6 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- 16 2.77 6 2.77 5 2.77 4 2.77 2 2.77 15 2.77 24 2.80 23 2.80 22 2.80 9 0.908 0.911 0.002- 13 2.77 4 2.77 6 2.77 12 2.77 11 2.77 10 2.77 30 2.80 32 2.80 28 2.81 10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 9 2.77 16 2.77 12 2.77 20 2.80 17 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 14 2.77 9 2.77 10 2.77 16 2.77 28 2.80 26 2.80 27 2.81 13 0.658 0.161 0.002- 6 2.77 9 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 12 2.77 15 2.77 16 2.77 31 2.80 25 2.80 27 2.80 15 0.408 0.161 0.002- 2 2.77 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 2.81 17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.77 30 2.77 21 2.77 20 2.77 18 2.77 19 2.77 28 2.78 10 2.80 11 2.80 1 2.80 18 0.741 0.494 0.081- 36 2.75 41 2.76 29 2.77 44 2.77 24 2.77 17 2.77 20 2.78 19 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 17 2.77 25 2.77 41 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 27 2.77 28 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 2.77 19 2.77 23 2.77 22 2.77 30 2.77 31 2.77 17 2.77 11 2.80 15 2.80 2 2.80 22 0.242 0.244 0.081- 35 2.76 39 2.76 31 2.77 33 2.77 21 2.77 27 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 19 2.77 24 2.77 21 2.77 45 2.77 32 2.77 22 2.77 26 2.78 4 2.79 2 2.80 8 2.80 24 0.992 0.244 0.081- 35 2.75 46 2.77 23 2.77 44 2.77 18 2.77 22 2.77 29 2.77 20 2.77 32 2.78 6 2.80 8 2.80 5 2.80 25 0.491 0.494 0.081- 41 2.76 42 2.76 26 2.76 27 2.77 31 2.77 19 2.77 29 2.78 18 2.78 43 2.78 14 2.80 3 2.80 7 2.81 26 0.241 0.744 0.081- 45 2.76 28 2.76 27 2.76 25 2.76 32 2.77 43 2.77 47 2.77 19 2.78 23 2.78 12 2.80 3 2.81 4 2.81 27 0.241 0.494 0.081- 34 2.76 26 2.76 28 2.76 33 2.77 25 2.77 20 2.77 22 2.77 31 2.77 43 2.77 14 2.80 16 2.81 12 2.81 28 0.992 0.744 0.081- 40 2.76 34 2.76 26 2.76 27 2.76 32 2.77 20 2.77 17 2.78 30 2.78 47 2.78 12 2.80 10 2.80 9 2.81 29 0.741 0.244 0.081- 48 2.76 44 2.76 42 2.76 18 2.77 24 2.77 30 2.77 31 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 2.78 28 2.78 9 2.80 11 2.80 13 2.80 31 0.491 0.244 0.081- 33 2.76 37 2.76 42 2.77 22 2.77 27 2.77 21 2.77 25 2.77 29 2.77 30 2.78 14 2.80 15 2.80 13 2.80 32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.78 29 2.78 47 2.80 9 2.80 4 2.80 6 2.81 33 0.325 0.327 0.159- 31 2.76 27 2.77 22 2.77 37 2.77 43 2.77 42 2.77 51 2.77 34 2.77 39 2.78 35 2.78 49 2.79 50 2.80 34 0.075 0.577 0.159- 27 2.76 47 2.76 28 2.76 20 2.76 43 2.77 35 2.77 33 2.77 36 2.77 40 2.78 55 2.79 51 2.80 53 2.81 35 0.075 0.327 0.158- 24 2.75 22 2.76 20 2.76 51 2.77 36 2.77 44 2.77 46 2.77 39 2.77 34 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 2.77 35 2.77 44 2.77 41 2.77 55 2.77 38 2.77 34 2.77 40 2.78 64 2.80 58 2.81 37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 33 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.80 38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 40 2.77 41 2.77 39 2.78 37 2.78 56 2.79 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 2.78 33 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.825 0.827 0.158- 28 2.76 17 2.76 30 2.76 37 2.77 38 2.77 48 2.77 47 2.77 34 2.78 36 2.78 55 2.78 54 2.79 56 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 18 2.76 44 2.77 36 2.77 38 2.77 19 2.77 45 2.78 43 2.78 64 2.80 62 2.80 60 2.82 42 0.575 0.327 0.159- 41 2.76 25 2.76 29 2.76 44 2.76 31 2.77 33 2.77 48 2.77 37 2.77 43 2.78 49 2.79 52 2.81 60 2.81 43 0.324 0.577 0.159- 47 2.75 34 2.77 33 2.77 45 2.77 27 2.77 26 2.77 41 2.78 42 2.78 25 2.78 62 2.80 49 2.80 53 2.81 44 0.825 0.327 0.159- 29 2.76 42 2.76 48 2.77 41 2.77 36 2.77 46 2.77 35 2.77 18 2.77 24 2.77 58 2.79 59 2.80 60 2.81 45 0.325 0.827 0.159- 26 2.76 19 2.76 38 2.77 39 2.77 47 2.77 23 2.77 43 2.77 46 2.77 41 2.78 61 2.79 63 2.79 62 2.82 46 0.075 0.077 0.158- 32 2.75 23 2.76 24 2.77 48 2.77 44 2.77 35 2.77 45 2.77 39 2.77 47 2.79 57 2.80 59 2.80 63 2.80 47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 40 2.77 26 2.77 28 2.78 63 2.78 54 2.78 46 2.79 48 2.79 32 2.80 53 2.81 48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 46 2.77 44 2.77 37 2.77 42 2.77 40 2.77 47 2.79 54 2.79 59 2.80 52 2.81 49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 42 2.79 53 2.79 62 2.79 33 2.79 51 2.80 43 2.80 50 0.409 0.158 0.238- 56 2.76 51 2.76 49 2.77 61 2.77 52 2.77 57 2.77 37 2.80 39 2.80 33 2.80 51 0.159 0.406 0.237- 57 2.74 50 2.76 58 2.76 35 2.77 33 2.77 53 2.78 34 2.80 49 2.80 55 2.81 52 0.659 0.159 0.238- 49 2.75 54 2.75 56 2.77 60 2.77 50 2.77 59 2.77 37 2.80 48 2.81 42 2.81 53 0.158 0.657 0.239- 68 2.56 67 2.75 51 2.78 55 2.78 49 2.79 54 2.80 62 2.80 43 2.81 47 2.81 63 2.81 34 2.81 54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.78 40 2.79 63 2.79 55 2.79 48 2.79 53 2.80 55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 53 2.78 40 2.78 34 2.79 54 2.79 51 2.81 56 0.658 0.910 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 40 2.80 37 2.80 57 0.159 0.159 0.237- 51 2.74 63 2.76 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 0.238- 51 2.76 60 2.76 59 2.76 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 2.76 60 2.77 63 2.77 57 2.77 52 2.77 48 2.80 44 2.80 46 2.80 60 0.659 0.409 0.238- 65 2.51 49 2.76 58 2.76 62 2.77 59 2.77 52 2.77 64 2.77 44 2.81 42 2.81 41 2.82 61 0.409 0.909 0.237- 63 2.76 62 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.28 64 2.75 61 2.76 60 2.77 63 2.79 49 2.79 43 2.80 41 2.80 53 2.80 45 2.82 63 0.159 0.910 0.238- 57 2.76 61 2.76 59 2.77 47 2.78 62 2.79 54 2.79 45 2.79 46 2.80 53 2.81 64 0.659 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.78 41 2.80 36 2.80 38 2.81 65 0.625 0.337 0.317- 71 1.05 66 2.42 60 2.51 66 0.460 0.584 0.312- 69 0.98 62 2.28 65 2.42 67 0.241 0.535 0.324- 70 1.01 68 1.57 72 1.59 53 2.75 68 0.141 0.697 0.326- 70 0.97 67 1.57 53 2.56 69 0.457 0.598 0.346- 66 0.98 70 0.149 0.613 0.313- 68 0.97 67 1.01 71 0.626 0.340 0.353- 65 1.05 72 0.371 0.427 0.354- 67 1.59 73 0.478 0.458 0.372- 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) 0.658060180 0.660891120 0.001848420 0.408067960 0.911042180 0.001840580 0.408173100 0.660950040 0.002037560 0.158084460 0.911024900 0.002038210 0.907997060 0.410858460 0.001848980 0.908013810 0.161093750 0.001819020 0.658245330 0.410898100 0.001881930 0.157969290 0.161004350 0.001748190 0.908045240 0.911032900 0.002047230 0.907949010 0.660958950 0.001970110 0.657972540 0.910953230 0.001963020 0.158120510 0.660950910 0.001948240 0.658149940 0.160979410 0.001871660 0.408194700 0.410906950 0.002062990 0.408053880 0.160900320 0.001980990 0.158090780 0.410795750 0.001980460 0.741448600 0.744134900 0.080943340 0.741482640 0.494005390 0.080951600 0.491164980 0.744448080 0.080920040 0.991727750 0.494205800 0.080876690 0.491417730 0.994091750 0.081016120 0.241659970 0.244190410 0.080971240 0.241530110 0.994182930 0.080798930 0.991635890 0.243965360 0.080853400 0.490781390 0.494440900 0.081208720 0.241251160 0.743667250 0.081359690 0.241326760 0.494289270 0.081281110 0.991989220 0.743733020 0.081229630 0.741381230 0.244143290 0.080963710 0.741440410 0.993906610 0.080961970 0.491138350 0.244213620 0.081042180 0.991945690 0.993226120 0.081194060 0.325402020 0.326859010 0.158750030 0.074945010 0.576666090 0.158649420 0.074669880 0.326744330 0.158234360 0.824950270 0.576263090 0.158285470 0.575202210 0.077087550 0.158497870 0.575019110 0.826443310 0.158478690 0.324819310 0.076837220 0.158411920 0.824771370 0.827096370 0.158491190 0.575167220 0.576233600 0.158590020 0.575130850 0.327197580 0.158624570 0.324244700 0.577218840 0.159424620 0.824747200 0.326745220 0.158690210 0.325017210 0.826859180 0.158545420 0.074646670 0.076800530 0.158349710 0.076112930 0.824803060 0.159741240 0.825038180 0.077089910 0.158357270 0.410967290 0.406935620 0.237761850 0.409073570 0.158482860 0.237505250 0.158808670 0.405972170 0.236611080 0.658647070 0.159097820 0.237863950 0.158183930 0.657120560 0.238971840 0.906856990 0.910952060 0.237325940 0.905863040 0.659629040 0.236737780 0.657956050 0.909581230 0.237484100 0.158708230 0.158830830 0.237469970 0.908252630 0.408835340 0.237535110 0.908578550 0.159329500 0.237610650 0.659037580 0.408776340 0.238493090 0.408710390 0.908974120 0.237485820 0.410208120 0.658857430 0.238080060 0.159022970 0.910156500 0.237552090 0.658543710 0.658976330 0.237599630 0.624691050 0.336615590 0.317150650 0.459963000 0.583631600 0.312433710 0.240872250 0.534866270 0.324343940 0.141088430 0.697268710 0.326141380 0.457088030 0.598350350 0.345929290 0.148623340 0.613279080 0.312849700 0.625702860 0.340128700 0.353258850 0.370503110 0.426515410 0.353851750 0.477819490 0.458125020 0.372151860 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) 0.65806018 0.66089112 0.00184842 0.40806796 0.91104218 0.00184058 0.40817310 0.66095004 0.00203756 0.15808446 0.91102490 0.00203821 0.90799706 0.41085846 0.00184898 0.90801381 0.16109375 0.00181902 0.65824533 0.41089810 0.00188193 0.15796929 0.16100435 0.00174819 0.90804524 0.91103290 0.00204723 0.90794901 0.66095895 0.00197011 0.65797254 0.91095323 0.00196302 0.15812051 0.66095091 0.00194824 0.65814994 0.16097941 0.00187166 0.40819470 0.41090695 0.00206299 0.40805388 0.16090032 0.00198099 0.15809078 0.41079575 0.00198046 0.74144860 0.74413490 0.08094334 0.74148264 0.49400539 0.08095160 0.49116498 0.74444808 0.08092004 0.99172775 0.49420580 0.08087669 0.49141773 0.99409175 0.08101612 0.24165997 0.24419041 0.08097124 0.24153011 0.99418293 0.08079893 0.99163589 0.24396536 0.08085340 0.49078139 0.49444090 0.08120872 0.24125116 0.74366725 0.08135969 0.24132676 0.49428927 0.08128111 0.99198922 0.74373302 0.08122963 0.74138123 0.24414329 0.08096371 0.74144041 0.99390661 0.08096197 0.49113835 0.24421362 0.08104218 0.99194569 0.99322612 0.08119406 0.32540202 0.32685901 0.15875003 0.07494501 0.57666609 0.15864942 0.07466988 0.32674433 0.15823436 0.82495027 0.57626309 0.15828547 0.57520221 0.07708755 0.15849787 0.57501911 0.82644331 0.15847869 0.32481931 0.07683722 0.15841192 0.82477137 0.82709637 0.15849119 0.57516722 0.57623360 0.15859002 0.57513085 0.32719758 0.15862457 0.32424470 0.57721884 0.15942462 0.82474720 0.32674522 0.15869021 0.32501721 0.82685918 0.15854542 0.07464667 0.07680053 0.15834971 0.07611293 0.82480306 0.15974124 0.82503818 0.07708991 0.15835727 0.41096729 0.40693562 0.23776185 0.40907357 0.15848286 0.23750525 0.15880867 0.40597217 0.23661108 0.65864707 0.15909782 0.23786395 0.15818393 0.65712056 0.23897184 0.90685699 0.91095206 0.23732594 0.90586304 0.65962904 0.23673778 0.65795605 0.90958123 0.23748410 0.15870823 0.15883083 0.23746997 0.90825263 0.40883534 0.23753511 0.90857855 0.15932950 0.23761065 0.65903758 0.40877634 0.23849309 0.40871039 0.90897412 0.23748582 0.41020812 0.65885743 0.23808006 0.15902297 0.91015650 0.23755209 0.65854371 0.65897633 0.23759963 0.62469105 0.33661559 0.31715065 0.45996300 0.58363160 0.31243371 0.24087225 0.53486627 0.32434394 0.14108843 0.69726871 0.32614138 0.45708803 0.59835035 0.34592929 0.14862334 0.61327908 0.31284970 0.62570286 0.34012870 0.35325885 0.37050311 0.42651541 0.35385175 0.47781949 0.45812502 0.37215186 position of ions in cartesian coordinates (Angst): 10.95946230 6.34556985 0.05370106 9.57452352 8.74740424 0.05347329 8.18931627 6.34613557 0.05919604 6.80288607 8.74723833 0.05921492 12.34444388 3.94487227 0.05371733 10.96007175 1.54674743 0.05284692 9.57569158 3.94525288 0.05467461 2.64390881 1.54588905 0.05078914 15.11766936 8.74731514 0.05947697 13.73033038 6.34622112 0.05723645 12.34469711 8.74655019 0.05703047 5.41701344 6.34614392 0.05660107 8.18922258 1.54564959 0.05437624 6.80345472 3.94533785 0.05993484 5.41599455 1.54489021 0.05755254 4.02996155 3.94427016 0.05753714 12.34543886 7.14483799 2.35159937 10.95923617 4.74321051 2.35183934 9.57230590 7.14784500 2.35092244 13.73478923 4.74513476 2.34966302 10.95899497 9.54480768 2.35371380 4.03291652 2.34460300 2.35240993 8.18902178 9.54568314 2.34740391 12.34657576 2.34244217 2.34898639 8.18215112 4.74739208 2.35930929 6.79720829 7.14034784 2.36369534 5.41563244 4.74593620 2.36141240 15.12092945 7.14097933 2.35991678 9.57301413 2.34415058 2.35219116 13.72994470 9.54303005 2.35214061 6.79898662 2.34482585 2.35447091 16.50349902 9.53649630 2.35888339 5.41962525 3.13834854 4.61207148 4.02762656 5.53688019 4.60914851 2.63914778 3.13724743 4.59709002 12.34062463 5.53301078 4.59857489 6.80453931 0.74015888 4.60474562 10.95652446 7.93512515 4.60418840 4.02718186 0.73775533 4.60224857 13.72912259 7.94139553 4.60455155 9.57114187 5.53272763 4.60742280 8.19022025 3.14159933 4.60842656 6.79465102 5.54218744 4.63166995 10.95518372 3.13725598 4.61033356 8.18708416 7.93911814 4.60612706 1.25333984 0.73740305 4.60044122 5.41610971 7.91937623 4.64086852 9.57445840 0.74018154 4.60066085 6.81217928 3.90720698 6.90755553 5.41389869 1.52167888 6.90010068 4.01118145 3.89795638 6.87412288 8.18430371 1.52758344 6.91052178 5.39648322 6.30936668 6.94270866 15.10404722 8.74653895 6.89489129 13.69983115 6.33345194 6.87780382 12.33690868 8.73337688 6.89948622 2.64005256 1.52501992 6.89907571 12.33606230 3.92544721 6.90096818 10.95655293 1.52980792 6.90316280 9.57271331 3.92488072 6.92879981 9.57018189 8.72754769 6.89953619 8.20027805 6.32604330 6.91680029 6.80847731 8.73890035 6.90146149 10.95420861 6.32718492 6.90284264 8.79189741 3.23202669 9.21399175 8.33489482 5.60375979 9.07695326 5.63552985 5.13553772 9.42297419 5.42950636 6.69485059 9.47519416 8.38461296 5.74508240 10.05008070 5.04745294 5.88842113 9.08903878 8.82258999 3.26575794 10.26302210 6.47209659 4.09520304 10.28024728 7.83712863 4.39870385 10.81190964 -------------------------------------------------------------------------------------------------------- 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 4535 (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) : 0.4234261E+04 (-0.2539526E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14250.553015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005119 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750230 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407647.43196628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.54084512 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00350962 eigenvalues EBANDS = 2477.40555179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.26075410 eV energy without entropy = 4234.26426372 energy(sigma->0) = 4234.26192397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4338562E+04 (-0.3935318E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14250.553015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005119 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750230 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407647.43196628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.54084512 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00628803 eigenvalues EBANDS = -1861.15415993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.30173604 eV energy without entropy = -104.29544801 energy(sigma->0) = -104.29964003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3222589E+03 (-0.3017693E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14250.553015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005119 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750230 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407647.43196628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.54084512 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01004820 eigenvalues EBANDS = -2183.42937720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.56061708 eV energy without entropy = -426.57066528 energy(sigma->0) = -426.56396648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.8548826E+01 (-0.8438418E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14250.553015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005119 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750230 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407647.43196628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.54084512 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01398289 eigenvalues EBANDS = -2191.98213786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10944305 eV energy without entropy = -435.12342593 energy(sigma->0) = -435.11410401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.2923319E+00 (-0.2913221E+00) number of electron 674.0000010 magnetization 69.7915756 augmentation part 188.6795455 magnetization 54.5730822 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14250.553015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99420E+01 rms(broyden)= 0.99416E+01 rms(prec ) = 0.10009E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65750230 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407647.43196628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.54084512 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01421103 eigenvalues EBANDS = -2192.27469794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.40177498 eV energy without entropy = -435.41598602 energy(sigma->0) = -435.40651200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9720 total energy-change (2. order) : 0.5616719E+02 (-0.1138746E+02) number of electron 674.0000011 magnetization 66.4106376 augmentation part 198.5012017 magnetization 48.1788656 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.017174 electrons x Angstroem Tr[quadrupol] -14241.451574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.135488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67476E+01 rms(broyden)= 0.67474E+01 rms(prec ) = 0.69278E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0631 1.0631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78786274 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -406917.11146701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.70006099 PAW double counting = 52079.82768345 -50371.13881987 entropy T*S EENTRO = 0.00207408 eigenvalues EBANDS = -2783.54238774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.23458628 eV energy without entropy = -379.23666036 energy(sigma->0) = -379.23527764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9830 total energy-change (2. order) :-0.1120883E+03 (-0.1525645E+02) number of electron 674.0000011 magnetization 63.2528387 augmentation part 194.6018902 magnetization 52.7016025 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.059540 electrons x Angstroem Tr[quadrupol] -14266.683431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000104 eV added-field ion interaction 1.357954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88649E+01 rms(broyden)= 0.88647E+01 rms(prec ) = 0.98410E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8903 1.4210 0.3596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.01023321 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407748.97595833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.24528930 PAW double counting = 57270.29916934 -55608.07015368 entropy T*S EENTRO = -0.00634564 eigenvalues EBANDS = -2005.06554814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -491.32290687 eV energy without entropy = -491.31656122 energy(sigma->0) = -491.32079165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.1139291E+03 (-0.5624982E+01) number of electron 674.0000011 magnetization 60.5367184 augmentation part 201.6325601 magnetization 44.9469805 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.360219 electrons x Angstroem Tr[quadrupol] -14251.454076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003796 eV added-field ion interaction -4.991330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22363E+01 rms(broyden)= 0.22360E+01 rms(prec ) = 0.23587E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9884 1.9936 0.6432 0.3285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.65725674 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407119.17569619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.65492733 PAW double counting = 60480.81639590 -58853.62715367 entropy T*S EENTRO = -0.00770669 eigenvalues EBANDS = -2484.95220364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.39377315 eV energy without entropy = -377.38606645 energy(sigma->0) = -377.39120425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10102 total energy-change (2. order) :-0.3403740E+02 (-0.1719219E+01) number of electron 674.0000011 magnetization 59.7789590 augmentation part 200.5084102 magnetization 46.9501588 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 1.204203 electrons x Angstroem Tr[quadrupol] -14255.171033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042423 eV added-field ion interaction 20.278773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53153E+01 rms(broyden)= 0.53152E+01 rms(prec ) = 0.71982E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8293 2.0719 0.7160 0.3177 0.2118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.88873308 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407198.44518743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.95824729 PAW double counting = 61545.27942444 -59921.79688605 entropy T*S EENTRO = -0.01337236 eigenvalues EBANDS = -2460.54254226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.43117621 eV energy without entropy = -411.41780385 energy(sigma->0) = -411.42671876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10213 total energy-change (2. order) : 0.2498108E+02 (-0.9493280E+00) number of electron 674.0000011 magnetization 57.8285190 augmentation part 201.0175511 magnetization 41.4698163 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.994218 electrons x Angstroem Tr[quadrupol] -14253.519195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028918 eV added-field ion interaction 1.055607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33602E+01 rms(broyden)= 0.33599E+01 rms(prec ) = 0.44883E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8011 2.1824 0.9531 0.4549 0.3325 0.0829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.67907196 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407191.77488627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.49317024 PAW double counting = 61747.39013577 -60125.16428719 entropy T*S EENTRO = -0.01079073 eigenvalues EBANDS = -2422.30291585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.45009497 eV energy without entropy = -386.43930424 energy(sigma->0) = -386.44649806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9925 total energy-change (2. order) : 0.8623113E+01 (-0.3533932E+00) number of electron 674.0000011 magnetization 56.0889960 augmentation part 200.7629553 magnetization 39.6992729 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.138643 electrons x Angstroem Tr[quadrupol] -14255.279202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000562 eV added-field ion interaction -0.680112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15031E+01 rms(broyden)= 0.15029E+01 rms(prec ) = 0.16403E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7669 2.1310 1.1166 0.6699 0.3011 0.3011 0.0817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.97170854 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407257.05130490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.61363292 PAW double counting = 62094.69783764 -60474.44371317 entropy T*S EENTRO = 0.00067558 eigenvalues EBANDS = -2343.85622531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.82698162 eV energy without entropy = -377.82765719 energy(sigma->0) = -377.82720681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10042 total energy-change (2. order) :-0.1552048E+01 (-0.1492272E+00) number of electron 674.0000011 magnetization 54.6711117 augmentation part 200.6886161 magnetization 38.4674506 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.046371 electrons x Angstroem Tr[quadrupol] -14254.942200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction -0.642533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12487E+01 rms(broyden)= 0.12486E+01 rms(prec ) = 0.13797E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7173 2.1027 1.1207 0.8048 0.3372 0.2868 0.2868 0.0823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00978748 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407259.08526415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.32118562 PAW double counting = 62081.19488243 -60460.12613679 entropy T*S EENTRO = -0.00005207 eigenvalues EBANDS = -2342.93383929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.37902969 eV energy without entropy = -379.37897762 energy(sigma->0) = -379.37901234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) :-0.2269852E+01 (-0.7420877E-01) number of electron 674.0000011 magnetization 52.7801323 augmentation part 200.6183456 magnetization 36.7161180 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.122493 electrons x Angstroem Tr[quadrupol] -14254.849443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000439 eV added-field ion interaction -0.966366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10255E+01 rms(broyden)= 0.10255E+01 rms(prec ) = 0.10945E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7124 2.1312 0.9895 0.9895 0.5552 0.3558 0.3558 0.2401 0.0821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.68557870 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407260.03697262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.86110915 PAW double counting = 62036.32848415 -60414.73611358 entropy T*S EENTRO = -0.00455686 eigenvalues EBANDS = -2342.98681765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.64888163 eV energy without entropy = -381.64432477 energy(sigma->0) = -381.64736268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10363 total energy-change (2. order) :-0.3327792E+01 (-0.6246816E-01) number of electron 674.0000011 magnetization 48.9031729 augmentation part 200.5817173 magnetization 33.5888524 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.188508 electrons x Angstroem Tr[quadrupol] -14254.968466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001040 eV added-field ion interaction -8.798862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95618E+00 rms(broyden)= 0.95615E+00 rms(prec ) = 0.10028E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7308 2.1511 1.1730 1.1730 0.7722 0.3612 0.3612 0.0821 0.2843 0.2188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.85248131 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407276.72864922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.53799601 PAW double counting = 62053.53935012 -60432.34676242 entropy T*S EENTRO = -0.00617647 eigenvalues EBANDS = -2319.06532000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.97667358 eV energy without entropy = -384.97049712 energy(sigma->0) = -384.97461476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11093 total energy-change (2. order) :-0.4204541E+01 (-0.9929935E-01) number of electron 674.0000011 magnetization 45.1314976 augmentation part 200.4391434 magnetization 30.0311555 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.232435 electrons x Angstroem Tr[quadrupol] -14256.057316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001581 eV added-field ion interaction -15.010167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68640E+00 rms(broyden)= 0.68638E+00 rms(prec ) = 0.70948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7590 1.9883 1.7095 0.9980 0.9980 0.6361 0.0821 0.3380 0.3380 0.2882 0.2135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.64063554 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407320.73979407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.73204365 PAW double counting = 62057.78419943 -60437.12199435 entropy T*S EENTRO = -0.01206191 eigenvalues EBANDS = -2269.70464994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.18121458 eV energy without entropy = -389.16915266 energy(sigma->0) = -389.17719394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11577 total energy-change (2. order) :-0.4738700E+01 (-0.1260662E+00) number of electron 674.0000011 magnetization 39.5112785 augmentation part 200.2678127 magnetization 25.4056130 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.219918 electrons x Angstroem Tr[quadrupol] -14257.109674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001415 eV added-field ion interaction -15.514193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63285E+00 rms(broyden)= 0.63284E+00 rms(prec ) = 0.66657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8572 2.5018 2.5018 1.0240 0.8274 0.8274 0.5234 0.3318 0.3318 0.0821 0.2667 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.13677571 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407354.79826062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.76333327 PAW double counting = 61943.23397332 -60322.01720038 entropy T*S EENTRO = -0.01325355 eigenvalues EBANDS = -2237.46568971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.91991488 eV energy without entropy = -393.90666133 energy(sigma->0) = -393.91549703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12586 total energy-change (2. order) :-0.6198278E+01 (-0.2830461E+00) number of electron 674.0000011 magnetization 34.7750801 augmentation part 200.1203578 magnetization 22.6125019 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.198191 electrons x Angstroem Tr[quadrupol] -14258.314942 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001149 eV added-field ion interaction -13.981423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67962E+00 rms(broyden)= 0.67960E+00 rms(prec ) = 0.71413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 4.2299 2.4064 1.0640 0.9071 0.9071 0.6576 0.0821 0.3334 0.3334 0.3015 0.2577 0.2116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.66981106 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407384.29900326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.10371096 PAW double counting = 61729.78076218 -60107.42504557 entropy T*S EENTRO = -0.01652759 eigenvalues EBANDS = -2213.17230799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.11819314 eV energy without entropy = -400.10166554 energy(sigma->0) = -400.11268394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12186 total energy-change (2. order) :-0.3860396E+01 (-0.2084328E+00) number of electron 674.0000011 magnetization 31.6693065 augmentation part 200.1147489 magnetization 21.1352643 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.163821 electrons x Angstroem Tr[quadrupol] -14258.940098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000785 eV added-field ion interaction -11.068017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66315E+00 rms(broyden)= 0.66314E+00 rms(prec ) = 0.69039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9984 5.1461 2.3774 1.0228 0.9601 0.9601 0.7074 0.0821 0.3379 0.3379 0.3385 0.2666 0.2091 0.2332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.58358150 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407389.60973799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.79700114 PAW double counting = 61581.11421830 -59957.95051695 entropy T*S EENTRO = -0.00790735 eigenvalues EBANDS = -2213.14563500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.97858928 eV energy without entropy = -403.97068193 energy(sigma->0) = -403.97595349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11474 total energy-change (2. order) :-0.3084384E+01 (-0.9377676E-01) number of electron 674.0000011 magnetization 28.6534768 augmentation part 200.0528808 magnetization 19.1108150 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.142504 electrons x Angstroem Tr[quadrupol] -14259.147029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000594 eV added-field ion interaction -9.202646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54939E+00 rms(broyden)= 0.54938E+00 rms(prec ) = 0.55882E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0343 6.0647 2.3475 1.0226 1.0226 0.9310 0.8020 0.4615 0.4335 0.0821 0.3169 0.3169 0.2699 0.2102 0.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.44914317 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407385.82062743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.38019671 PAW double counting = 61521.97817119 -59898.47530391 entropy T*S EENTRO = -0.00806088 eigenvalues EBANDS = -2219.80689871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.06297278 eV energy without entropy = -407.05491190 energy(sigma->0) = -407.06028582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11579 total energy-change (2. order) :-0.2945016E+01 (-0.7991586E-01) number of electron 674.0000011 magnetization 23.9682271 augmentation part 200.0195109 magnetization 15.4645386 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.145712 electrons x Angstroem Tr[quadrupol] -14259.020100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000621 eV added-field ion interaction -8.540307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51960E+00 rms(broyden)= 0.51960E+00 rms(prec ) = 0.52901E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1408 7.7972 2.2805 1.1648 1.1648 0.9012 0.8169 0.8169 0.4794 0.0821 0.3212 0.3212 0.3077 0.2566 0.2113 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.11145460 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407371.78624979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.91104155 PAW double counting = 61508.39116552 -59884.91505347 entropy T*S EENTRO = -0.01595875 eigenvalues EBANDS = -2234.94479523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.00798848 eV energy without entropy = -409.99202974 energy(sigma->0) = -410.00266890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12315 total energy-change (2. order) :-0.3093608E+01 (-0.1201150E+00) number of electron 674.0000011 magnetization 20.1637448 augmentation part 200.0365600 magnetization 13.8826979 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.106314 electrons x Angstroem Tr[quadrupol] -14258.692574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000331 eV added-field ion interaction -5.596722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57035E+00 rms(broyden)= 0.57035E+00 rms(prec ) = 0.58053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1722 8.7740 2.2787 1.2661 1.2661 0.8949 0.8949 0.8798 0.5535 0.0821 0.3244 0.3244 0.3180 0.2505 0.2505 0.2105 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.05533040 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407339.18244997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.14301581 PAW double counting = 61507.43316609 -59884.30572165 entropy T*S EENTRO = -0.03066016 eigenvalues EBANDS = -2270.45468453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.10159695 eV energy without entropy = -413.07093678 energy(sigma->0) = -413.09137689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11423 total energy-change (2. order) :-0.1292060E+01 (-0.4957462E-01) number of electron 674.0000011 magnetization 19.3268277 augmentation part 200.0676889 magnetization 14.8908822 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.079620 electrons x Angstroem Tr[quadrupol] -14258.211765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000185 eV added-field ion interaction -3.716373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59592E+00 rms(broyden)= 0.59592E+00 rms(prec ) = 0.60306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1049 8.7867 2.2793 1.2667 1.2667 0.8966 0.8966 0.8784 0.5542 0.0821 0.3243 0.3243 0.3177 0.2497 0.2497 0.2104 0.1876 0.0128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.93582428 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407309.58416514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85449294 PAW double counting = 61474.10522047 -59850.99262093 entropy T*S EENTRO = -0.02690725 eigenvalues EBANDS = -2301.92590833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.39365688 eV energy without entropy = -414.36674963 energy(sigma->0) = -414.38468779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10418 total energy-change (2. order) :-0.3925992E+00 (-0.4866226E-02) number of electron 674.0000011 magnetization 19.4136517 augmentation part 200.0695829 magnetization 15.3891799 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.074204 electrons x Angstroem Tr[quadrupol] -14258.111483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000161 eV added-field ion interaction -3.242157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59056E+00 rms(broyden)= 0.59056E+00 rms(prec ) = 0.59636E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0655 8.7035 2.2743 1.2700 1.2700 0.9001 0.9001 0.8759 0.5583 0.3045 0.0821 0.3257 0.3257 0.3193 0.2546 0.2546 0.2104 0.1889 0.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.41006513 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407304.01313877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.44415434 PAW double counting = 61461.66573446 -59838.50735152 entropy T*S EENTRO = -0.02362825 eigenvalues EBANDS = -2308.00249855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.78625607 eV energy without entropy = -414.76262782 energy(sigma->0) = -414.77837999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11118 total energy-change (2. order) :-0.1044904E-01 (-0.1016680E-02) number of electron 674.0000011 magnetization 19.4163824 augmentation part 200.0713771 magnetization 15.3502082 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.071049 electrons x Angstroem Tr[quadrupol] -14258.127429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction -2.892337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58865E+00 rms(broyden)= 0.58865E+00 rms(prec ) = 0.59473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0209 8.7393 2.2744 1.2567 1.2567 0.8910 0.8910 0.8884 0.5558 0.2540 0.2540 0.0821 0.3258 0.3258 0.3190 0.2556 0.2556 0.2105 0.1890 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.75989847 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407304.45396220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.43571288 PAW double counting = 61463.08413071 -59839.93462044 entropy T*S EENTRO = -0.02405240 eigenvalues EBANDS = -2307.90421922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.79670512 eV energy without entropy = -414.77265272 energy(sigma->0) = -414.78868765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11593 total energy-change (2. order) :-0.4359481E-03 (-0.1625636E-03) number of electron 674.0000011 magnetization 19.4860249 augmentation part 200.0721270 magnetization 15.4186439 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.071085 electrons x Angstroem Tr[quadrupol] -14258.127758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction -2.893808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58886E+00 rms(broyden)= 0.58886E+00 rms(prec ) = 0.59493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9733 8.7294 2.2707 1.2433 1.2433 0.8868 0.8868 0.9094 0.5586 0.2808 0.2808 0.0821 0.3258 0.3258 0.3189 0.2555 0.2555 0.2105 0.1888 0.1671 0.0460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.75842760 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407304.45092627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.43517867 PAW double counting = 61463.11638059 -59839.96666692 entropy T*S EENTRO = -0.02406174 eigenvalues EBANDS = -2307.90588007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.79714106 eV energy without entropy = -414.77307932 energy(sigma->0) = -414.78912048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10059 total energy-change (2. order) : 0.2076676E-01 (-0.4402135E-04) number of electron 674.0000011 magnetization 19.7664742 augmentation part 200.0770907 magnetization 15.6435710 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.073028 electrons x Angstroem Tr[quadrupol] -14258.128248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000156 eV added-field ion interaction -2.972877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58711E+00 rms(broyden)= 0.58711E+00 rms(prec ) = 0.59278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0025 8.7672 2.1870 1.2020 1.2020 0.7427 0.7427 1.0556 0.8857 0.8857 0.5589 0.0821 0.3320 0.3320 0.3271 0.3271 0.3222 0.2587 0.2587 0.2108 0.1906 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.67935019 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407304.64806083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.46030470 PAW double counting = 61470.00074522 -59846.89925544 entropy T*S EENTRO = -0.02468843 eigenvalues EBANDS = -2307.58517680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77637430 eV energy without entropy = -414.75168587 energy(sigma->0) = -414.76814482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16758 total energy-change (2. order) : 0.1422498E+00 (-0.3449798E-02) number of electron 674.0000011 magnetization 20.0200125 augmentation part 200.1303769 magnetization 15.6019559 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.082457 electrons x Angstroem Tr[quadrupol] -14258.068924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000199 eV added-field ion interaction -3.356753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58837E+00 rms(broyden)= 0.58837E+00 rms(prec ) = 0.59406E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0093 8.8663 2.1527 1.0144 1.0144 1.2956 1.2956 0.9071 0.9071 0.8942 0.5640 0.4148 0.4148 0.0821 0.3323 0.3323 0.3093 0.3093 0.2682 0.2446 0.2109 0.1905 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.29543137 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407302.23856700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61743615 PAW double counting = 61556.00607025 -59933.43888825 entropy T*S EENTRO = -0.02728306 eigenvalues EBANDS = -2309.08873100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63412447 eV energy without entropy = -414.60684141 energy(sigma->0) = -414.62503012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17242 total energy-change (2. order) : 0.2267845E+00 (-0.3617908E-02) number of electron 674.0000011 magnetization 20.2376194 augmentation part 200.1641365 magnetization 15.5060976 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.088760 electrons x Angstroem Tr[quadrupol] -14258.094278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000230 eV added-field ion interaction -3.613347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59442E+00 rms(broyden)= 0.59442E+00 rms(prec ) = 0.60156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0656 9.5330 2.0803 1.4368 1.4368 1.4824 1.4824 0.8756 0.8756 0.7554 0.6120 0.6120 0.5814 0.0821 0.3379 0.3379 0.3342 0.3342 0.2654 0.2444 0.2108 0.2271 0.1901 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.03880566 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407303.12050029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.86673338 PAW double counting = 61640.74233299 -60018.59121222 entropy T*S EENTRO = -0.02967913 eigenvalues EBANDS = -2307.55422740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.40733995 eV energy without entropy = -414.37766081 energy(sigma->0) = -414.39744690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.1112054E+01 (-0.4460407E-01) number of electron 674.0000011 magnetization 18.9229561 augmentation part 200.2837312 magnetization 13.3415901 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.120340 electrons x Angstroem Tr[quadrupol] -14258.264207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000424 eV added-field ion interaction -4.898906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73284E+00 rms(broyden)= 0.73284E+00 rms(prec ) = 0.74798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1044 10.7272 2.0171 1.5348 1.5348 1.5553 1.5553 0.8109 0.8109 0.8182 0.8182 0.7439 0.5748 0.0821 0.3397 0.3397 0.3460 0.3058 0.3058 0.2603 0.2603 0.2110 0.1916 0.1807 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.75305387 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407310.01546876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.04464282 PAW double counting = 61979.30216897 -60358.61515347 entropy T*S EENTRO = -0.03299600 eigenvalues EBANDS = -2297.97194034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.29528584 eV energy without entropy = -413.26228984 energy(sigma->0) = -413.28428717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.2126830E+01 (-0.1088201E+00) number of electron 674.0000011 magnetization 16.1884468 augmentation part 200.5099259 magnetization 10.0937480 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.182702 electrons x Angstroem Tr[quadrupol] -14258.433780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000977 eV added-field ion interaction -7.437610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10480E+01 rms(broyden)= 0.10480E+01 rms(prec ) = 0.10624E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1211 11.7941 2.0321 1.3206 1.3206 1.4229 1.4229 1.2312 1.2312 0.8056 0.8056 0.7855 0.5557 0.0821 0.3489 0.3489 0.3311 0.3311 0.3437 0.2706 0.2643 0.2278 0.2107 0.1887 0.1824 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.21379684 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407316.91872396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.96589535 PAW double counting = 62453.08607385 -60834.37772042 entropy T*S EENTRO = -0.02995555 eigenvalues EBANDS = -2286.34822951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.16845632 eV energy without entropy = -411.13850077 energy(sigma->0) = -411.15847114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17906 total energy-change (2. order) : 0.8166027E+00 (-0.3854382E-01) number of electron 674.0000011 magnetization 14.5206218 augmentation part 200.5909398 magnetization 9.3762138 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.222737 electrons x Angstroem Tr[quadrupol] -14258.593047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001451 eV added-field ion interaction -8.402842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12179E+01 rms(broyden)= 0.12179E+01 rms(prec ) = 0.12332E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1170 12.2457 2.0593 1.6415 1.6415 1.3571 1.3571 1.0960 1.0960 0.8189 0.8189 0.7844 0.5597 0.3385 0.3385 0.0821 0.3326 0.3326 0.3438 0.2918 0.2636 0.2442 0.2442 0.2110 0.1914 0.1822 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.24808967 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407322.19796572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.48384237 PAW double counting = 62651.22752668 -61033.29488698 entropy T*S EENTRO = -0.02740346 eigenvalues EBANDS = -2279.03146331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.35185366 eV energy without entropy = -410.32445020 energy(sigma->0) = -410.34271918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17373 total energy-change (2. order) : 0.7952939E+00 (-0.1792037E-01) number of electron 674.0000011 magnetization 13.4399955 augmentation part 200.6346492 magnetization 8.8599322 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.244849 electrons x Angstroem Tr[quadrupol] -14258.806634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001754 eV added-field ion interaction -8.506474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13013E+01 rms(broyden)= 0.13013E+01 rms(prec ) = 0.13176E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1068 12.5083 2.0728 1.8726 1.8726 1.3482 1.3482 0.9835 0.9835 0.8243 0.8243 0.7817 0.5613 0.3798 0.3798 0.0821 0.3329 0.3329 0.3435 0.2746 0.2746 0.2797 0.2645 0.2121 0.2083 0.1883 0.1827 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.14415544 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407329.31497501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.01810514 PAW double counting = 62742.47944642 -61124.87797456 entropy T*S EENTRO = -0.02238830 eigenvalues EBANDS = -2271.22333596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.55655974 eV energy without entropy = -409.53417144 energy(sigma->0) = -409.54909698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16184 total energy-change (2. order) : 0.5459442E+00 (-0.7172638E-02) number of electron 674.0000011 magnetization 13.4857660 augmentation part 200.6549379 magnetization 9.2567662 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.259376 electrons x Angstroem Tr[quadrupol] -14258.978548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001968 eV added-field ion interaction -8.237283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13401E+01 rms(broyden)= 0.13401E+01 rms(prec ) = 0.13569E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0809 12.6033 2.0744 1.9407 1.9407 1.3502 1.3502 0.9380 0.9380 0.8238 0.8238 0.7827 0.5607 0.4126 0.4126 0.0821 0.3326 0.3326 0.3435 0.2831 0.2831 0.2775 0.2644 0.2115 0.2019 0.1808 0.1808 0.1705 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.41313171 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407335.38643253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.37789902 PAW double counting = 62784.27749884 -61166.81539724 entropy T*S EENTRO = -0.01828649 eigenvalues EBANDS = -2265.09943591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.01061552 eV energy without entropy = -408.99232904 energy(sigma->0) = -409.00452003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10887 total energy-change (2. order) :-0.1133019E-02 (-0.4072570E-04) number of electron 674.0000011 magnetization 14.1871631 augmentation part 200.6539565 magnetization 9.9426781 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.258784 electrons x Angstroem Tr[quadrupol] -14258.973688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001959 eV added-field ion interaction -8.218478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13393E+01 rms(broyden)= 0.13393E+01 rms(prec ) = 0.13561E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0611 12.5572 2.0735 1.9168 1.9168 1.3415 1.3415 0.9991 0.9991 0.8272 0.8272 0.7822 0.3485 0.5637 0.4395 0.4395 0.0821 0.3432 0.3329 0.3329 0.2948 0.2948 0.2770 0.2645 0.2112 0.2112 0.2112 0.1918 0.1822 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.43194553 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407335.16067770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.38239987 PAW double counting = 62783.70425802 -61166.24184093 entropy T*S EENTRO = -0.01842991 eigenvalues EBANDS = -2265.34981051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.01174854 eV energy without entropy = -408.99331863 energy(sigma->0) = -409.00560524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15966 total energy-change (2. order) : 0.2802547E+00 (-0.1169049E-02) number of electron 674.0000011 magnetization 14.4414511 augmentation part 200.6931897 magnetization 9.7874140 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.253327 electrons x Angstroem Tr[quadrupol] -14258.929249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001877 eV added-field ion interaction -8.045181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13694E+01 rms(broyden)= 0.13694E+01 rms(prec ) = 0.13874E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0437 12.4960 2.0750 1.9243 1.9243 1.3373 1.3373 1.0209 1.0209 0.6326 0.8279 0.8279 0.7833 0.5626 0.4755 0.4755 0.0821 0.3432 0.3324 0.3324 0.3045 0.3045 0.2758 0.2646 0.2014 0.2014 0.2116 0.2016 0.1834 0.1834 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.60532478 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407332.44967583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.62372169 PAW double counting = 62814.39760651 -61197.11373253 entropy T*S EENTRO = -0.02133708 eigenvalues EBANDS = -2268.01380847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.73149386 eV energy without entropy = -408.71015678 energy(sigma->0) = -408.72438150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10936 total energy-change (2. order) : 0.2978232E-01 (-0.4731453E-04) number of electron 674.0000011 magnetization 15.4685322 augmentation part 200.6946693 magnetization 10.6808360 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.254404 electrons x Angstroem Tr[quadrupol] -14258.925067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001893 eV added-field ion interaction -8.079401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13703E+01 rms(broyden)= 0.13703E+01 rms(prec ) = 0.13879E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0668 12.1410 1.8646 2.0802 1.9977 1.9977 1.3260 1.3260 1.0294 1.0294 0.8320 0.8320 0.7792 0.5803 0.5803 0.5626 0.3568 0.3568 0.0821 0.3437 0.3330 0.3330 0.2853 0.2853 0.2772 0.2635 0.2109 0.2225 0.2225 0.1905 0.1824 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.57108847 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407332.39946939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.65231529 PAW double counting = 62815.10935910 -61197.82736168 entropy T*S EENTRO = -0.02231250 eigenvalues EBANDS = -2268.02573790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.70171154 eV energy without entropy = -408.67939904 energy(sigma->0) = -408.69427404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15053 total energy-change (2. order) : 0.6341494E-01 (-0.6416060E-03) number of electron 674.0000011 magnetization 19.4180832 augmentation part 200.7000785 magnetization 14.0899640 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.254233 electrons x Angstroem Tr[quadrupol] -14258.884755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001891 eV added-field ion interaction -8.073970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13684E+01 rms(broyden)= 0.13684E+01 rms(prec ) = 0.13852E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1534 11.3052 5.4830 2.1585 2.1585 2.0815 1.3316 1.3316 1.0076 1.0076 0.8435 0.8435 0.7136 0.7136 0.7556 0.5795 0.4529 0.4529 0.0821 0.3317 0.3317 0.3347 0.3347 0.3181 0.2647 0.2647 0.2334 0.2109 0.2200 0.2200 0.1903 0.1824 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.57652189 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407331.21016961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.74823512 PAW double counting = 62815.20759326 -61197.92724080 entropy T*S EENTRO = -0.02518028 eigenvalues EBANDS = -2269.24846325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.63829660 eV energy without entropy = -408.61311632 energy(sigma->0) = -408.62990317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17858 total energy-change (2. order) :-0.1550918E+00 (-0.1448543E-01) number of electron 674.0000011 magnetization 25.6438858 augmentation part 200.7072371 magnetization 18.1692812 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.233966 electrons x Angstroem Tr[quadrupol] -14258.636417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001601 eV added-field ion interaction -7.430309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13357E+01 rms(broyden)= 0.13357E+01 rms(prec ) = 0.13522E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2584 10.2728 10.6813 2.1699 2.1699 2.0517 1.3286 1.3286 1.0054 1.0054 0.8567 0.8567 0.7658 0.7658 0.7594 0.5883 0.4865 0.4865 0.0821 0.3439 0.3409 0.3409 0.3304 0.3304 0.2658 0.2658 0.2368 0.2297 0.2297 0.2109 0.1679 0.1824 0.1906 0.2004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.22047257 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407320.88255895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.91426997 PAW double counting = 62800.24527088 -61182.93520740 entropy T*S EENTRO = -0.02082635 eigenvalues EBANDS = -2280.57521622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.79338842 eV energy without entropy = -408.77256207 energy(sigma->0) = -408.78644630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.9830351E+00 (-0.6512810E-01) number of electron 674.0000011 magnetization 27.2395568 augmentation part 200.6494951 magnetization 17.7507268 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.179632 electrons x Angstroem Tr[quadrupol] -14258.003303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000944 eV added-field ion interaction -5.704768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12469E+01 rms(broyden)= 0.12469E+01 rms(prec ) = 0.12623E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2321 10.1485 11.1368 2.1653 2.1653 2.0490 1.3307 1.3307 1.0053 1.0053 0.8569 0.8569 0.7691 0.7691 0.7603 0.5868 0.4868 0.4868 0.0821 0.3423 0.3423 0.3296 0.3296 0.3413 0.2659 0.2659 0.2352 0.2303 0.2303 0.2109 0.1824 0.1906 0.2005 0.1679 0.0357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.94667087 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407293.19448891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.69276588 PAW double counting = 62690.75117157 -61073.10662942 entropy T*S EENTRO = -0.00772111 eigenvalues EBANDS = -2311.09859949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.77642353 eV energy without entropy = -409.76870242 energy(sigma->0) = -409.77384983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16317 total energy-change (2. order) : 0.2557755E-01 (-0.1191526E-02) number of electron 674.0000011 magnetization 25.0957204 augmentation part 200.6595941 magnetization 15.2447322 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.174033 electrons x Angstroem Tr[quadrupol] -14257.866761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000886 eV added-field ion interaction -5.526965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12721E+01 rms(broyden)= 0.12721E+01 rms(prec ) = 0.12870E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1921 10.6860 9.9166 2.0502 2.0502 2.0094 1.3603 1.3603 1.0064 1.0064 0.8598 0.8598 0.7772 0.7772 0.7720 0.4156 0.5834 0.4997 0.4997 0.0821 0.3637 0.3541 0.3541 0.3229 0.3229 0.2744 0.2744 0.2540 0.2540 0.2109 0.2225 0.2225 0.1905 0.1679 0.1823 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.12453249 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407287.63313670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.84399065 PAW double counting = 62695.82142622 -61078.19659847 entropy T*S EENTRO = -0.00977130 eigenvalues EBANDS = -2316.94169596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.75084598 eV energy without entropy = -409.74107467 energy(sigma->0) = -409.74758888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17917 total energy-change (2. order) :-0.1651334E+01 (-0.2341286E-01) number of electron 674.0000011 magnetization 21.1876045 augmentation part 200.5772603 magnetization 12.0216192 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.157620 electrons x Angstroem Tr[quadrupol] -14257.724084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000727 eV added-field ion interaction -5.005709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11161E+01 rms(broyden)= 0.11161E+01 rms(prec ) = 0.11292E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1415 11.6018 7.4045 1.8284 1.8284 1.8375 1.2391 1.4342 1.4342 1.0056 1.0056 0.8585 0.8585 0.8383 0.8383 0.7640 0.5866 0.5212 0.5212 0.4085 0.4085 0.0821 0.3660 0.3314 0.3314 0.3279 0.2852 0.2638 0.2638 0.2400 0.2109 0.2246 0.2246 0.1904 0.1679 0.1823 0.1803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.64594728 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407280.36459007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.18010691 PAW double counting = 62553.16019578 -60935.05615870 entropy T*S EENTRO = -0.00726837 eigenvalues EBANDS = -2325.20082014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40218024 eV energy without entropy = -411.39491187 energy(sigma->0) = -411.39975745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1628675E+01 (-0.3283370E-01) number of electron 674.0000011 magnetization 13.0451438 augmentation part 200.5057448 magnetization 5.6055943 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.140223 electrons x Angstroem Tr[quadrupol] -14257.209465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000575 eV added-field ion interaction -4.453214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93641E+00 rms(broyden)= 0.93640E+00 rms(prec ) = 0.94605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1662 13.5536 3.8762 3.8762 2.3107 2.3107 1.6402 1.0022 1.0022 1.1534 1.1534 1.0136 1.0136 0.7619 0.7619 0.6889 0.6150 0.6150 0.6062 0.4863 0.4863 0.0821 0.3723 0.3301 0.3301 0.3413 0.3413 0.2719 0.2719 0.2540 0.2471 0.2109 0.2243 0.2243 0.1904 0.1679 0.1824 0.1796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.19859395 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407258.15965817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.31703819 PAW double counting = 62370.33134142 -60751.71463177 entropy T*S EENTRO = -0.02143050 eigenvalues EBANDS = -2348.22251511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.03085490 eV energy without entropy = -413.00942440 energy(sigma->0) = -413.02371140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1520719E+01 (-0.7119963E-01) number of electron 674.0000011 magnetization 3.4973352 augmentation part 200.4071843 magnetization 0.7078119 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.084985 electrons x Angstroem Tr[quadrupol] -14255.711938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction -2.445392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74170E+00 rms(broyden)= 0.74168E+00 rms(prec ) = 0.75003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2455 16.8049 3.9722 3.9722 2.4218 2.4218 1.6249 1.0010 1.0010 1.2030 1.2030 0.9559 0.9559 0.8379 0.8379 0.6806 0.6806 0.5989 0.4921 0.4921 0.5320 0.0821 0.4172 0.4172 0.3430 0.3281 0.3281 0.2989 0.2749 0.2705 0.2583 0.2410 0.2109 0.2242 0.2242 0.1904 0.1679 0.1824 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.20678026 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407198.11457000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18013031 PAW double counting = 62058.72069373 -60439.32650425 entropy T*S EENTRO = -0.00183946 eigenvalues EBANDS = -2410.45667114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.55157347 eV energy without entropy = -414.54973401 energy(sigma->0) = -414.55096032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.6587246E+00 (-0.4295036E-01) number of electron 674.0000011 magnetization 1.6265700 augmentation part 200.3392712 magnetization 0.7970438 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.070300 electrons x Angstroem Tr[quadrupol] -14254.843712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000145 eV added-field ion interaction -1.393595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39957E+00 rms(broyden)= 0.39955E+00 rms(prec ) = 0.41130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2187 17.0167 3.9530 3.9530 2.4192 2.4192 1.6144 1.0010 1.0010 1.2079 1.2079 0.9535 0.9535 0.8403 0.8403 0.6806 0.6806 0.5958 0.4919 0.4919 0.5346 0.4151 0.4151 0.0821 0.3457 0.3279 0.3279 0.0334 0.3027 0.2716 0.2716 0.2585 0.2407 0.2109 0.2242 0.2242 0.1904 0.1679 0.1824 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.25864399 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407168.93142714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15605605 PAW double counting = 61810.73752075 -60190.70466222 entropy T*S EENTRO = 0.00682922 eigenvalues EBANDS = -2440.97366577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21029803 eV energy without entropy = -415.21712725 energy(sigma->0) = -415.21257444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17355 total energy-change (2. order) :-0.5385529E+00 (-0.1840737E-02) number of electron 674.0000011 magnetization 1.6275774 augmentation part 200.3127187 magnetization 1.2343106 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.051198 electrons x Angstroem Tr[quadrupol] -14254.899118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction -2.847979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36847E+00 rms(broyden)= 0.36847E+00 rms(prec ) = 0.38072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1967 17.0583 3.9510 3.9510 2.4182 2.4182 1.5999 1.0009 1.0009 1.2150 1.2150 0.9526 0.9526 0.8373 0.8373 0.6799 0.6799 0.5999 0.4915 0.4915 0.5434 0.0821 0.1754 0.1754 0.4096 0.4096 0.3429 0.3281 0.3281 0.3014 0.2719 0.2719 0.2578 0.2411 0.2109 0.2242 0.2242 0.1904 0.1679 0.1824 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.80432780 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407173.51542744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.63787918 PAW double counting = 61780.76719866 -60160.59901075 entropy T*S EENTRO = 0.00326464 eigenvalues EBANDS = -2435.08749014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74885096 eV energy without entropy = -415.75211560 energy(sigma->0) = -415.74993918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10825 total energy-change (2. order) :-0.7401085E-01 (-0.2542893E-04) number of electron 674.0000011 magnetization 1.3573521 augmentation part 200.3135270 magnetization 0.9716079 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.026493 electrons x Angstroem Tr[quadrupol] -14254.853281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -1.948017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37128E+00 rms(broyden)= 0.37128E+00 rms(prec ) = 0.38749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1752 17.0215 3.9737 3.9737 2.4089 2.4089 1.6002 1.0010 1.0010 1.2211 1.2211 0.9434 0.9434 0.8324 0.8324 0.6868 0.6868 0.5754 0.5754 0.4937 0.4937 0.2570 0.2570 0.0821 0.4125 0.4125 0.3282 0.3282 0.3402 0.3083 0.2714 0.2714 0.2583 0.2411 0.2109 0.2242 0.2242 0.1904 0.1679 0.1824 0.1793 0.1409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.70434606 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407173.66013110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56949252 PAW double counting = 61782.30768773 -60162.14356269 entropy T*S EENTRO = 0.00323953 eigenvalues EBANDS = -2435.84434094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82286181 eV energy without entropy = -415.82610134 energy(sigma->0) = -415.82394165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15228 total energy-change (2. order) :-0.8716380E-02 (-0.3251387E-03) number of electron 674.0000011 magnetization 1.9043110 augmentation part 200.3057944 magnetization 1.5898166 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.030791 electrons x Angstroem Tr[quadrupol] -14254.785609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -2.539673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34853E+00 rms(broyden)= 0.34853E+00 rms(prec ) = 0.35649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1723 16.8112 4.0379 4.0379 2.3932 2.3932 1.6723 1.0011 1.0011 1.2375 1.2375 0.8924 0.8924 0.8400 0.8400 0.6281 0.6281 0.7071 0.7071 0.5849 0.5849 0.4965 0.4965 0.4049 0.4049 0.0821 0.3494 0.3290 0.3290 0.2852 0.2852 0.2525 0.2525 0.2682 0.2538 0.2408 0.2109 0.2241 0.2241 0.1904 0.1679 0.1824 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.11268285 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407172.27741737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.54043138 PAW double counting = 61755.77047580 -60135.47775397 entropy T*S EENTRO = 0.00311311 eigenvalues EBANDS = -2436.74351708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83157819 eV energy without entropy = -415.83469130 energy(sigma->0) = -415.83261589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17632 total energy-change (2. order) :-0.2594944E+00 (-0.2506927E-02) number of electron 674.0000011 magnetization -0.4508389 augmentation part 200.2893903 magnetization -0.8966133 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.176183 electrons x Angstroem Tr[quadrupol] -14254.578260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000908 eV added-field ion interaction -7.172236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43542E+00 rms(broyden)= 0.43541E+00 rms(prec ) = 0.52198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2003 18.0759 4.0416 4.0416 2.5051 2.5051 1.5427 1.0006 1.0006 1.2223 1.2223 0.9402 0.9402 0.9380 0.9380 0.8158 0.8158 0.7063 0.7063 0.6125 0.4979 0.4979 0.5017 0.5017 0.4260 0.0821 0.3309 0.3309 0.3294 0.3294 0.2671 0.2671 0.2815 0.2635 0.2635 0.2493 0.2429 0.2109 0.2242 0.2242 0.1904 0.1679 0.1824 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.47923926 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407171.55166949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38062553 PAW double counting = 61776.69000735 -60156.43992361 entropy T*S EENTRO = 0.00158474 eigenvalues EBANDS = -2432.89134350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09107264 eV energy without entropy = -416.09265738 energy(sigma->0) = -416.09160088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.3854440E+00 (-0.1132495E-01) number of electron 674.0000011 magnetization -0.3953421 augmentation part 200.2888822 magnetization -0.0720138 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.332720 electrons x Angstroem Tr[quadrupol] -14253.233921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003239 eV added-field ion interaction -21.486410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85020E+00 rms(broyden)= 0.85019E+00 rms(prec ) = 0.12014E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 18.0687 4.0414 4.0414 2.5142 2.5142 1.5406 1.0006 1.0006 1.2165 1.2165 0.9428 0.9428 0.9484 0.9484 0.8175 0.8175 0.7049 0.7049 0.6152 0.4972 0.4972 0.4975 0.4975 0.4280 0.0821 0.3309 0.3309 0.3292 0.3292 0.2611 0.2611 0.0389 0.2818 0.2637 0.2637 0.2492 0.2431 0.2109 0.2242 0.2242 0.1904 0.1679 0.1824 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.16273455 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407153.75123367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.52640822 PAW double counting = 61732.54964132 -60112.23476432 entropy T*S EENTRO = 0.00378177 eigenvalues EBANDS = -2436.97349156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47651661 eV energy without entropy = -416.48029838 energy(sigma->0) = -416.47777720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14095 total energy-change (2. order) : 0.7866907E+00 (-0.1815419E-03) number of electron 674.0000011 magnetization 1.1577349 augmentation part 200.2879077 magnetization 1.4693813 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.312835 electrons x Angstroem Tr[quadrupol] -14253.148853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002863 eV added-field ion interaction -23.935809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82022E+00 rms(broyden)= 0.82022E+00 rms(prec ) = 0.11587E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1623 17.4276 3.8775 3.8775 2.0968 2.0968 0.9776 0.9776 1.0302 1.0302 1.0475 1.0475 0.8983 0.8983 0.6032 0.6032 0.6721 0.6721 0.0188 0.5202 0.4428 0.4428 0.4271 0.4271 0.4085 0.3151 0.3151 0.3274 0.3274 0.1679 0.2886 0.1786 0.1844 0.1935 0.2075 0.2243 0.2243 0.2619 0.2619 0.2509 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.71371107 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407152.60766790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25634717 PAW double counting = 61732.25820355 -60111.93184108 entropy T*S EENTRO = 0.00261601 eigenvalues EBANDS = -2435.62160181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68982591 eV energy without entropy = -415.69244193 energy(sigma->0) = -415.69069792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17916 total energy-change (2. order) :-0.5609843E+00 (-0.4947910E-02) number of electron 674.0000011 magnetization 0.9470960 augmentation part 200.2908695 magnetization 0.9915955 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.415240 electrons x Angstroem Tr[quadrupol] -14252.871082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005044 eV added-field ion interaction -15.665077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10693E+01 rms(broyden)= 0.10693E+01 rms(prec ) = 0.15431E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1616 17.8708 3.8491 3.8491 2.1932 2.1932 1.3304 1.3304 0.9237 0.9237 0.9162 0.9162 0.8868 0.8868 0.6038 0.6038 0.6714 0.6714 0.4996 0.4996 0.5201 0.0246 0.4305 0.4305 0.4032 0.3212 0.3212 0.3229 0.3229 0.1679 0.1800 0.1867 0.1867 0.2857 0.2054 0.2231 0.2231 0.2372 0.2372 0.2513 0.2513 0.2737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.98226237 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407130.19032835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.03845567 PAW double counting = 61682.16061101 -60061.73637505 entropy T*S EENTRO = 0.00605058 eigenvalues EBANDS = -2466.75189354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25081023 eV energy without entropy = -416.25686081 energy(sigma->0) = -416.25282709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17730 total energy-change (2. order) :-0.1052233E+00 (-0.1828248E-02) number of electron 674.0000011 magnetization 1.3232484 augmentation part 200.2627957 magnetization 1.3979273 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.448467 electrons x Angstroem Tr[quadrupol] -14252.970278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005884 eV added-field ion interaction -7.552187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11153E+01 rms(broyden)= 0.11153E+01 rms(prec ) = 0.16167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1653 18.0643 3.8644 3.8644 2.2049 2.2049 1.5291 1.5291 0.9178 0.9178 0.9974 0.9974 0.6827 0.6827 0.8227 0.8227 0.6687 0.6687 0.4556 0.4556 0.0234 0.5264 0.4273 0.4273 0.4320 0.4320 0.4251 0.2872 0.2872 0.3288 0.3088 0.1680 0.2908 0.1788 0.1844 0.1931 0.2073 0.2249 0.2249 0.2618 0.2618 0.2507 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.09431256 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407123.06265453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.00560536 PAW double counting = 61643.01195648 -60022.38103189 entropy T*S EENTRO = 0.00653309 eigenvalues EBANDS = -2482.27116166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35603351 eV energy without entropy = -416.36256660 energy(sigma->0) = -416.35821121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16761 total energy-change (2. order) : 0.2094174E+00 (-0.9413333E-03) number of electron 674.0000011 magnetization 0.6008864 augmentation part 200.2287499 magnetization 0.5846975 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.420076 electrons x Angstroem Tr[quadrupol] -14252.926827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005162 eV added-field ion interaction -5.820726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99364E+00 rms(broyden)= 0.99364E+00 rms(prec ) = 0.14432E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2041 20.1529 3.6760 3.6760 2.3115 1.6290 1.6290 1.6954 1.6346 0.9374 0.9374 0.9652 0.9652 0.8032 0.8032 0.5191 0.5191 0.6714 0.6714 0.5501 0.5501 0.0205 0.4677 0.4677 0.4807 0.4285 0.4285 0.3043 0.3043 0.3338 0.2997 0.2997 0.1680 0.1789 0.1845 0.1931 0.2064 0.2254 0.2254 0.2752 0.2378 0.2505 0.2505 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.82649485 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407118.74057061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.95222320 PAW double counting = 61628.68320498 -60007.93133155 entropy T*S EENTRO = 0.00602461 eigenvalues EBANDS = -2488.18306861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14661606 eV energy without entropy = -416.15264067 energy(sigma->0) = -416.14862426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17768 total energy-change (2. order) : 0.2394263E+00 (-0.2144829E-02) number of electron 674.0000011 magnetization -0.1729628 augmentation part 200.2040165 magnetization 0.1079366 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.362336 electrons x Angstroem Tr[quadrupol] -14253.201584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003841 eV added-field ion interaction -1.777440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75164E+00 rms(broyden)= 0.75163E+00 rms(prec ) = 0.10916E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2090 21.3750 3.5750 3.5750 2.1325 2.1325 1.5401 1.5401 0.9338 0.9338 1.1970 0.9796 0.9796 0.9508 0.9508 0.5461 0.5461 0.6727 0.6727 0.5528 0.5528 0.0195 0.4554 0.4554 0.4850 0.4505 0.4505 0.3409 0.3409 0.3193 0.3193 0.3156 0.2917 0.1680 0.1788 0.1846 0.1933 0.2067 0.2243 0.2243 0.2622 0.2513 0.2513 0.2307 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.87110224 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407115.90395735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.73960475 PAW double counting = 61616.77034083 -59995.92654967 entropy T*S EENTRO = 0.00190736 eigenvalues EBANDS = -2494.70004500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90718976 eV energy without entropy = -415.90909712 energy(sigma->0) = -415.90782555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16121 total energy-change (2. order) : 0.9060716E-01 (-0.7925733E-03) number of electron 674.0000011 magnetization 0.7485301 augmentation part 200.2005779 magnetization 1.2610854 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.323101 electrons x Angstroem Tr[quadrupol] -14253.221509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003054 eV added-field ion interaction -0.620962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62420E+00 rms(broyden)= 0.62420E+00 rms(prec ) = 0.90424E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1034 16.6625 3.2087 3.2087 1.8123 1.8123 1.6914 1.6914 0.8364 0.8364 0.8633 0.8633 0.6165 0.6165 0.7533 0.7533 0.5532 0.5532 0.6401 0.0085 0.4617 0.4617 0.4720 0.4093 0.4093 0.3325 0.2739 0.2739 0.3023 0.2868 0.2868 0.1676 0.1789 0.1833 0.1933 0.2249 0.2249 0.2213 0.2736 0.2698 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.02836755 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407117.27992911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.64366774 PAW double counting = 61609.04252293 -59988.17195842 entropy T*S EENTRO = 0.00262519 eigenvalues EBANDS = -2494.32228557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81658260 eV energy without entropy = -415.81920779 energy(sigma->0) = -415.81745767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17891 total energy-change (2. order) : 0.3545923E+00 (-0.3716138E-02) number of electron 674.0000011 magnetization 0.1215377 augmentation part 200.1941717 magnetization 0.3654378 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.238333 electrons x Angstroem Tr[quadrupol] -14253.499311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001662 eV added-field ion interaction 1.675240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35060E+00 rms(broyden)= 0.35058E+00 rms(prec ) = 0.50502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1085 17.6062 3.1252 3.1252 1.7534 1.7534 1.5443 1.3994 0.8297 0.8297 0.9931 0.9931 0.7974 0.7974 0.7607 0.7607 0.5804 0.5804 0.6178 0.5543 0.0106 0.4458 0.4458 0.4494 0.4091 0.4091 0.3029 0.3029 0.1674 0.1789 0.1850 0.3025 0.2847 0.2847 0.2042 0.2042 0.2260 0.2260 0.2752 0.2646 0.2474 0.2214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.32596125 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407129.82619267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81062445 PAW double counting = 61651.62366876 -60030.81922405 entropy T*S EENTRO = -0.00073967 eigenvalues EBANDS = -2483.81649547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46199031 eV energy without entropy = -415.46125064 energy(sigma->0) = -415.46174375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15776 total energy-change (2. order) :-0.4020491E+00 (-0.4181235E-03) number of electron 674.0000011 magnetization -0.8272245 augmentation part 200.2019742 magnetization -0.4490406 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.182384 electrons x Angstroem Tr[quadrupol] -14253.075548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000973 eV added-field ion interaction -6.336354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29857E+00 rms(broyden)= 0.29857E+00 rms(prec ) = 0.42718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1492 18.9945 3.0890 3.0890 1.8401 1.7908 1.7908 1.6851 1.6851 0.8341 0.8341 0.7901 0.7901 0.7319 0.7319 0.7677 0.5771 0.5771 0.6177 0.6177 0.0096 0.4274 0.4274 0.4659 0.3943 0.3943 0.3847 0.3064 0.3064 0.3368 0.3015 0.2746 0.2698 0.2698 0.1675 0.1789 0.1833 0.1918 0.2262 0.2262 0.2329 0.2329 0.2232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.31505628 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407125.93221464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.35203244 PAW double counting = 61635.78248384 -60014.94863771 entropy T*S EENTRO = 0.00064248 eigenvalues EBANDS = -2479.67380920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86403943 eV energy without entropy = -415.86468191 energy(sigma->0) = -415.86425359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17136 total energy-change (2. order) :-0.5030153E+00 (-0.1252791E-02) number of electron 674.0000011 magnetization -0.6221038 augmentation part 200.2352148 magnetization -0.1130478 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.133898 electrons x Angstroem Tr[quadrupol] -14252.774049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000525 eV added-field ion interaction -6.249856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20203E+00 rms(broyden)= 0.20203E+00 rms(prec ) = 0.27824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1412 19.0007 2.9739 2.9739 1.9990 1.9990 1.6782 1.6782 0.8672 0.8672 1.3181 1.3181 0.8191 0.8191 0.6878 0.6878 0.7379 0.5163 0.5163 0.5653 0.5653 0.0104 0.5230 0.5230 0.4504 0.4107 0.4107 0.3027 0.3027 0.3272 0.2983 0.1675 0.1793 0.1832 0.1942 0.1942 0.2257 0.2257 0.2196 0.2751 0.2751 0.2691 0.2691 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.40200239 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407116.29489940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78287258 PAW double counting = 61630.35014603 -60009.52485410 entropy T*S EENTRO = 0.00365740 eigenvalues EBANDS = -2489.32638669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36705470 eV energy without entropy = -416.37071210 energy(sigma->0) = -416.36827384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17788 total energy-change (2. order) :-0.4650225E+00 (-0.2370957E-02) number of electron 674.0000011 magnetization -0.6068714 augmentation part 200.2312238 magnetization -0.2104895 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.021310 electrons x Angstroem Tr[quadrupol] -14252.689082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -1.185429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11348E+00 rms(broyden)= 0.11345E+00 rms(prec ) = 0.14473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1457 19.1967 2.9403 2.9403 2.1621 2.1621 1.6849 1.6849 1.4466 1.4466 0.8662 0.8662 0.8469 0.8469 0.7816 0.6553 0.6553 0.5668 0.5668 0.6613 0.5368 0.5368 0.0106 0.4777 0.4777 0.4240 0.4240 0.3561 0.3561 0.3040 0.3040 0.2915 0.2915 0.2709 0.2709 0.2689 0.2422 0.2255 0.2255 0.1675 0.2194 0.1793 0.1835 0.1953 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.46694102 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407105.89177344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.24491244 PAW double counting = 61582.08480421 -59960.98447212 entropy T*S EENTRO = 0.00261511 eigenvalues EBANDS = -2504.99551148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83207717 eV energy without entropy = -416.83469228 energy(sigma->0) = -416.83294887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17518 total energy-change (2. order) :-0.1949061E+00 (-0.1443619E-02) number of electron 674.0000011 magnetization -0.1493081 augmentation part 200.2159929 magnetization 0.2132710 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.026027 electrons x Angstroem Tr[quadrupol] -14252.392766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 1.447798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20172E+00 rms(broyden)= 0.20172E+00 rms(prec ) = 0.28330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8282 5.2729 2.5879 2.5879 2.6119 1.8433 1.8433 1.0451 1.0451 1.3700 1.3700 0.7914 0.7914 0.6944 0.6944 0.5401 0.5401 0.6213 0.5342 0.5342 0.0120 0.4110 0.4110 0.4039 0.4039 0.4377 0.3238 0.3238 0.3017 0.2943 0.2943 0.2734 0.2734 0.1677 0.1780 0.1921 0.1921 0.2255 0.2255 0.2205 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.10016090 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407094.07733165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03059714 PAW double counting = 61540.93439371 -59919.59633594 entropy T*S EENTRO = 0.00158957 eigenvalues EBANDS = -2519.66046407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02698326 eV energy without entropy = -417.02857283 energy(sigma->0) = -417.02751312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15920 total energy-change (2. order) : 0.7968635E-01 (-0.7966815E-03) number of electron 674.0000011 magnetization -0.4570486 augmentation part 200.2102369 magnetization -0.2402502 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.030351 electrons x Angstroem Tr[quadrupol] -14252.133874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction 1.688359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20430E+00 rms(broyden)= 0.20430E+00 rms(prec ) = 0.29263E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8425 5.2444 3.5211 2.5767 2.5767 1.8449 1.8449 1.0896 1.0896 1.1628 1.1628 0.8644 0.8644 0.7379 0.7379 0.6973 0.6973 0.5350 0.5350 0.5503 0.5503 0.4228 0.4228 0.0116 0.4024 0.4024 0.3590 0.3284 0.1676 0.1782 0.1918 0.1918 0.3011 0.2865 0.2865 0.2690 0.2690 0.2253 0.2253 0.2593 0.2400 0.2195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.34071493 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407086.21736068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09052424 PAW double counting = 61548.23440305 -59926.86227618 entropy T*S EENTRO = 0.00042079 eigenvalues EBANDS = -2527.77413015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94729691 eV energy without entropy = -416.94771770 energy(sigma->0) = -416.94743718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16562 total energy-change (2. order) :-0.1169335E+00 (-0.7032972E-03) number of electron 674.0000011 magnetization 0.1935316 augmentation part 200.1866492 magnetization 0.4662168 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.024155 electrons x Angstroem Tr[quadrupol] -14251.946315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 1.343688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20036E+00 rms(broyden)= 0.20036E+00 rms(prec ) = 0.27834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8693 4.7905 4.7905 2.6576 2.6576 1.9618 1.9618 1.0481 1.0481 1.4065 1.4065 0.7871 0.7871 0.9090 0.7347 0.7347 0.5196 0.5196 0.6155 0.4724 0.4724 0.5603 0.5603 0.0116 0.3931 0.3931 0.3602 0.3332 0.3332 0.1675 0.1782 0.1911 0.1911 0.2943 0.2886 0.2886 0.2552 0.2552 0.2667 0.2259 0.2259 0.2378 0.2194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.99605427 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407082.53676916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95512313 PAW double counting = 61524.70895623 -59903.17802873 entropy T*S EENTRO = 0.00039580 eigenvalues EBANDS = -2531.25036906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06423044 eV energy without entropy = -417.06462625 energy(sigma->0) = -417.06436238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16360 total energy-change (2. order) :-0.1695011E+00 (-0.8169896E-03) number of electron 674.0000011 magnetization -0.1309135 augmentation part 200.1655273 magnetization -0.0630110 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.019408 electrons x Angstroem Tr[quadrupol] -14251.775451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.963781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11129E+00 rms(broyden)= 0.11128E+00 rms(prec ) = 0.14990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8756 5.7925 3.9883 2.9229 2.9229 1.8193 1.8193 1.4667 1.4667 0.9821 0.9821 0.9749 0.8066 0.8066 0.7591 0.7591 0.5546 0.5546 0.5974 0.5974 0.6066 0.0115 0.4524 0.4524 0.4320 0.4320 0.4353 0.3408 0.3408 0.2850 0.2850 0.1673 0.1781 0.1900 0.1900 0.2958 0.2958 0.2239 0.2239 0.2693 0.2693 0.2192 0.2347 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.68859100 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407081.83586232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79050639 PAW double counting = 61554.46102792 -59932.96309238 entropy T*S EENTRO = -0.00037303 eigenvalues EBANDS = -2529.61493620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23373153 eV energy without entropy = -417.23335851 energy(sigma->0) = -417.23360719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15433 total energy-change (2. order) :-0.1319626E+00 (-0.3663927E-03) number of electron 674.0000011 magnetization -0.0635348 augmentation part 200.1766382 magnetization 0.0488715 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.036858 electrons x Angstroem Tr[quadrupol] -14251.748289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -1.720375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90399E-01 rms(broyden)= 0.90398E-01 rms(prec ) = 0.12455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8833 5.9152 3.9022 3.0047 3.0047 1.8221 1.8221 1.6366 1.6366 0.9482 0.9482 0.9940 0.9940 0.7814 0.7814 0.7453 0.7453 0.5383 0.5383 0.6176 0.5660 0.5660 0.0109 0.4338 0.4338 0.4088 0.4088 0.4278 0.3370 0.3370 0.1673 0.1781 0.1902 0.1902 0.2742 0.2742 0.2977 0.2977 0.2240 0.2240 0.2693 0.2693 0.2191 0.2362 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.93196809 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407081.13692498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67887131 PAW double counting = 61573.82473285 -59952.42139535 entropy T*S EENTRO = -0.00023859 eigenvalues EBANDS = -2529.48311457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36569417 eV energy without entropy = -417.36545558 energy(sigma->0) = -417.36561464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15989 total energy-change (2. order) :-0.9310949E-01 (-0.5118267E-03) number of electron 674.0000011 magnetization -0.3286456 augmentation part 200.1995733 magnetization -0.2744474 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.055430 electrons x Angstroem Tr[quadrupol] -14251.639744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction -2.421869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62092E-01 rms(broyden)= 0.62091E-01 rms(prec ) = 0.86428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8315 6.1358 2.4065 2.4065 2.0240 2.0240 1.6563 1.2721 1.2721 1.0307 1.0307 0.7366 0.7366 0.8390 0.8390 0.5712 0.5712 0.6326 0.6326 0.6157 0.5660 0.0106 0.3943 0.3943 0.4243 0.3441 0.3441 0.1675 0.1783 0.2770 0.2770 0.2948 0.2948 0.1952 0.2101 0.2257 0.2257 0.2257 0.2634 0.2634 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.23042404 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407077.24075578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57824803 PAW double counting = 61592.79411627 -59971.52642220 entropy T*S EENTRO = 0.00020700 eigenvalues EBANDS = -2532.53502810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45880366 eV energy without entropy = -417.45901066 energy(sigma->0) = -417.45887266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13496 total energy-change (2. order) :-0.1323771E+00 (-0.1640630E-03) number of electron 674.0000011 magnetization -0.6541064 augmentation part 200.2047142 magnetization -0.5478599 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.065762 electrons x Angstroem Tr[quadrupol] -14251.452181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000127 eV added-field ion interaction -2.873303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50473E-01 rms(broyden)= 0.50473E-01 rms(prec ) = 0.66256E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8557 6.7057 2.3940 2.3940 2.0461 2.0461 2.0196 1.6635 1.1312 1.1312 1.0881 0.7498 0.7498 0.8561 0.8561 0.5496 0.5496 0.6707 0.6707 0.6142 0.5611 0.0109 0.5209 0.3865 0.3865 0.3580 0.3580 0.3222 0.1672 0.3024 0.2742 0.2742 0.1783 0.1923 0.2013 0.2250 0.2250 0.2214 0.2726 0.2579 0.2579 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.77895360 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407071.97780674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41573087 PAW double counting = 61584.07084501 -59962.79920222 entropy T*S EENTRO = -0.00012099 eigenvalues EBANDS = -2537.31998740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59118079 eV energy without entropy = -417.59105980 energy(sigma->0) = -417.59114046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13018 total energy-change (2. order) :-0.1010333E+00 (-0.1638499E-03) number of electron 674.0000011 magnetization -0.5517613 augmentation part 200.2085126 magnetization -0.3872872 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.079838 electrons x Angstroem Tr[quadrupol] -14251.296997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000186 eV added-field ion interaction -3.488332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42888E-01 rms(broyden)= 0.42887E-01 rms(prec ) = 0.47212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8686 7.0233 2.3942 2.3942 2.5314 2.0694 2.0694 1.7281 1.1480 1.1480 1.0623 0.7497 0.7497 0.8528 0.8528 0.5218 0.5218 0.6716 0.6716 0.5906 0.5906 0.5926 0.0122 0.4215 0.4215 0.3908 0.3565 0.3308 0.3308 0.2771 0.2771 0.1671 0.1807 0.1807 0.3011 0.2067 0.2254 0.2254 0.2677 0.2677 0.2207 0.2462 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.16386477 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407068.06050226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29669378 PAW double counting = 61583.08867688 -59961.82801026 entropy T*S EENTRO = 0.00018846 eigenvalues EBANDS = -2540.59353258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69221414 eV energy without entropy = -417.69240260 energy(sigma->0) = -417.69227696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12625 total energy-change (2. order) :-0.4546726E-01 (-0.9291200E-04) number of electron 674.0000011 magnetization -0.4345252 augmentation part 200.2049412 magnetization -0.2831445 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.101083 electrons x Angstroem Tr[quadrupol] -14251.232070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000299 eV added-field ion interaction -4.114997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38873E-01 rms(broyden)= 0.38871E-01 rms(prec ) = 0.46238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8732 7.2032 2.3381 2.3381 2.7203 2.0925 2.0925 1.7286 1.2298 1.2298 1.0747 0.7564 0.7564 0.8244 0.8244 0.7511 0.5384 0.5384 0.6385 0.6385 0.6405 0.0123 0.5799 0.4079 0.4079 0.4511 0.4511 0.3383 0.3383 0.1668 0.1770 0.1770 0.3153 0.3153 0.2012 0.2266 0.2266 0.2206 0.2726 0.2726 0.2707 0.2600 0.2600 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.53708678 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407067.14426709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25216803 PAW double counting = 61589.51648009 -59968.26847294 entropy T*S EENTRO = -0.00008244 eigenvalues EBANDS = -2540.87100092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73768140 eV energy without entropy = -417.73759896 energy(sigma->0) = -417.73765392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11647 total energy-change (2. order) :-0.2783803E-01 (-0.4769178E-04) number of electron 674.0000011 magnetization -0.3661942 augmentation part 200.2057902 magnetization -0.2326070 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.116147 electrons x Angstroem Tr[quadrupol] -14251.194052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000395 eV added-field ion interaction -4.381704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55082E-01 rms(broyden)= 0.55081E-01 rms(prec ) = 0.76997E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8831 7.5847 2.3271 2.3271 2.8537 1.9802 1.9802 1.8447 1.3201 1.3201 1.1118 0.7971 0.7971 0.8753 0.7103 0.7103 0.7782 0.7782 0.5336 0.5336 0.0122 0.4251 0.4251 0.6255 0.5891 0.5255 0.5255 0.3370 0.3370 0.3322 0.1669 0.1784 0.1784 0.2981 0.2981 0.2732 0.2732 0.2015 0.2264 0.2264 0.2199 0.2684 0.2579 0.2411 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.27028470 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407066.31919370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22753045 PAW double counting = 61591.62982523 -59970.38558133 entropy T*S EENTRO = -0.00010770 eigenvalues EBANDS = -2541.42868416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76551942 eV energy without entropy = -417.76541173 energy(sigma->0) = -417.76548352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10777 total energy-change (2. order) :-0.1216512E-01 (-0.2003280E-04) number of electron 674.0000011 magnetization -0.1757353 augmentation part 200.2083658 magnetization -0.0578930 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.115387 electrons x Angstroem Tr[quadrupol] -14251.174844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000390 eV added-field ion interaction -4.353030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39313E-01 rms(broyden)= 0.39313E-01 rms(prec ) = 0.55526E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8846 7.1218 3.4811 2.1531 2.1531 1.7067 1.7067 1.5603 1.5603 0.8552 0.8552 0.9337 0.8212 0.6481 0.6481 0.7186 0.7186 0.5627 0.5627 0.6328 0.4955 0.4955 0.0109 0.4372 0.4372 0.3395 0.3293 0.3293 0.1754 0.1806 0.3024 0.2684 0.2684 0.2798 0.2284 0.2284 0.2587 0.2587 0.2349 0.2120 0.2142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.29896342 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407065.67888440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21716641 PAW double counting = 61590.56137854 -59969.30875712 entropy T*S EENTRO = -0.00000005 eigenvalues EBANDS = -2542.10795842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77768455 eV energy without entropy = -417.77768450 energy(sigma->0) = -417.77768453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11411 total energy-change (2. order) :-0.5358161E-02 (-0.3733259E-04) number of electron 674.0000011 magnetization -0.0595368 augmentation part 200.2082488 magnetization 0.0030336 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.108290 electrons x Angstroem Tr[quadrupol] -14251.202192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction -3.762177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13226E-01 rms(broyden)= 0.13224E-01 rms(prec ) = 0.17922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9000 7.8722 3.6023 2.1601 2.1601 1.5216 1.5216 1.5675 1.4187 1.4187 0.8529 0.8529 0.9381 0.6985 0.6985 0.7470 0.7470 0.5393 0.5393 0.6361 0.6361 0.0122 0.4571 0.4571 0.4347 0.3459 0.3325 0.3325 0.1750 0.1806 0.2995 0.2995 0.2711 0.2711 0.2287 0.2287 0.2122 0.2145 0.2294 0.2644 0.2644 0.2601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.88986280 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407065.47263078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21258646 PAW double counting = 61589.83598245 -59968.57331824 entropy T*S EENTRO = -0.00005937 eigenvalues EBANDS = -2542.91587311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78304271 eV energy without entropy = -417.78298334 energy(sigma->0) = -417.78302292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10902 total energy-change (2. order) :-0.5124213E-02 (-0.2003615E-04) number of electron 674.0000011 magnetization -0.0562812 augmentation part 200.2077703 magnetization -0.0320833 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.107103 electrons x Angstroem Tr[quadrupol] -14251.218015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000336 eV added-field ion interaction -3.401389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44197E-02 rms(broyden)= 0.44171E-02 rms(prec ) = 0.48783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9081 8.1870 3.6413 2.1234 2.1234 1.7675 1.5224 1.5224 1.5013 1.5013 0.8790 0.8790 0.7522 0.7522 0.9145 0.7521 0.7521 0.7433 0.6283 0.5316 0.5316 0.0125 0.4735 0.4735 0.4338 0.3636 0.3474 0.3474 0.2832 0.2832 0.1750 0.1812 0.3115 0.2011 0.2277 0.2277 0.2816 0.2816 0.2191 0.2619 0.2619 0.2364 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.25065898 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407065.46341174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20869435 PAW double counting = 61589.59541920 -59968.33295135 entropy T*S EENTRO = -0.00012786 eigenvalues EBANDS = -2543.28685558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78816692 eV energy without entropy = -417.78803906 energy(sigma->0) = -417.78812430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8847 total energy-change (2. order) :-0.1665926E-02 (-0.5592989E-05) number of electron 674.0000011 magnetization -0.0416631 augmentation part 200.2058133 magnetization -0.0231640 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.108284 electrons x Angstroem Tr[quadrupol] -14251.245493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction -3.115820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35859E-02 rms(broyden)= 0.35854E-02 rms(prec ) = 0.42228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9193 8.6550 3.6885 2.1461 2.1461 1.5480 1.5480 1.7063 1.5375 1.5375 0.9057 0.9057 0.7633 0.7633 0.9066 0.9066 0.7587 0.7587 0.5512 0.5512 0.6099 0.6099 0.0135 0.4711 0.4711 0.4361 0.3523 0.2916 0.2916 0.3207 0.3207 0.1748 0.1790 0.2879 0.2879 0.2036 0.2277 0.2277 0.2624 0.2624 0.2229 0.2295 0.2451 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.53622014 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407066.08004773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21076105 PAW double counting = 61590.00663678 -59968.74707868 entropy T*S EENTRO = -0.00017158 eigenvalues EBANDS = -2542.95655990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78983285 eV energy without entropy = -417.78966127 energy(sigma->0) = -417.78977565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7861 total energy-change (2. order) :-0.1396424E-02 (-0.3496460E-05) number of electron 674.0000011 magnetization 0.0023558 augmentation part 200.2061865 magnetization 0.0150202 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.110233 electrons x Angstroem Tr[quadrupol] -14251.263645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000355 eV added-field ion interaction -2.842997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37185E-02 rms(broyden)= 0.37183E-02 rms(prec ) = 0.47210E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9431 9.2352 4.1691 2.1399 2.1399 1.9948 1.9948 1.5461 1.5461 0.8981 0.8981 1.1361 1.1361 0.9205 0.7410 0.7410 0.7448 0.7448 0.6952 0.5584 0.5584 0.6215 0.0137 0.4691 0.4691 0.4598 0.3774 0.1714 0.2909 0.2909 0.3270 0.3204 0.3204 0.1803 0.1907 0.2848 0.2848 0.2256 0.2256 0.2111 0.2175 0.2338 0.2626 0.2626 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.80903049 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407066.31550267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21125133 PAW double counting = 61589.77707722 -59968.52307437 entropy T*S EENTRO = -0.00015725 eigenvalues EBANDS = -2542.99026111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79122927 eV energy without entropy = -417.79107202 energy(sigma->0) = -417.79117685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7805 total energy-change (2. order) :-0.1282244E-02 (-0.3654837E-05) number of electron 674.0000011 magnetization -0.0604185 augmentation part 200.2064804 magnetization -0.0606517 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.113072 electrons x Angstroem Tr[quadrupol] -14251.275378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000374 eV added-field ion interaction -2.578867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22290E-02 rms(broyden)= 0.22287E-02 rms(prec ) = 0.24781E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9055 8.7302 2.5253 2.5253 1.8567 1.8567 1.7981 1.5122 0.9153 0.9153 1.0901 1.0901 0.8573 0.0120 0.6777 0.6777 0.7110 0.7110 0.5692 0.5692 0.6559 0.4906 0.4906 0.5579 0.3795 0.1753 0.1789 0.1915 0.1915 0.2908 0.2908 0.2101 0.2357 0.2419 0.2561 0.2561 0.2913 0.2913 0.3160 0.3160 0.3110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.07314260 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407066.33305311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20993993 PAW double counting = 61589.90620109 -59968.65810723 entropy T*S EENTRO = -0.00018863 eigenvalues EBANDS = -2543.23085325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79251151 eV energy without entropy = -417.79232288 energy(sigma->0) = -417.79244864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7159 total energy-change (2. order) :-0.7036714E-04 (-0.2330965E-05) number of electron 674.0000011 magnetization -0.0262098 augmentation part 200.2057738 magnetization -0.0116797 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.115044 electrons x Angstroem Tr[quadrupol] -14251.300460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000387 eV added-field ion interaction -2.280591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24250E-02 rms(broyden)= 0.24249E-02 rms(prec ) = 0.27829E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9111 8.8197 3.4134 1.8925 1.8925 1.9677 1.6738 1.6738 0.9144 0.9144 1.1459 1.1459 0.9163 0.8471 0.6072 0.6072 0.7052 0.6381 0.6381 0.5694 0.5694 0.0124 0.4894 0.4894 0.4220 0.3868 0.2898 0.2898 0.1753 0.1790 0.1883 0.1883 0.3165 0.3066 0.3006 0.3006 0.2126 0.2752 0.2573 0.2486 0.2397 0.2339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.37140473 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407066.81840202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21268671 PAW double counting = 61590.05247330 -59968.80652497 entropy T*S EENTRO = -0.00018005 eigenvalues EBANDS = -2543.04444667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79258188 eV energy without entropy = -417.79240183 energy(sigma->0) = -417.79252186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6665 total energy-change (2. order) :-0.5420239E-03 (-0.9164347E-06) number of electron 674.0000011 magnetization 0.0027461 augmentation part 200.2057999 magnetization 0.0080253 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.115206 electrons x Angstroem Tr[quadrupol] -14251.340594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000388 eV added-field ion interaction -1.596337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16331E-02 rms(broyden)= 0.16328E-02 rms(prec ) = 0.20984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9371 8.9878 4.6318 1.8962 1.8962 2.0523 1.8017 0.9158 0.9158 1.2700 1.2700 1.0948 1.0948 0.9757 0.0118 0.6198 0.6198 0.6988 0.6487 0.6487 0.5397 0.5397 0.5809 0.4853 0.4853 0.3821 0.2914 0.2914 0.1765 0.1765 0.1780 0.1851 0.3229 0.3229 0.2132 0.3057 0.2976 0.2884 0.2615 0.2615 0.2478 0.2381 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.05565748 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407067.06826333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21352956 PAW double counting = 61589.90654796 -59968.66004589 entropy T*S EENTRO = -0.00018089 eigenvalues EBANDS = -2543.48077587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79312390 eV energy without entropy = -417.79294302 energy(sigma->0) = -417.79306361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6483 total energy-change (2. order) :-0.2801774E-03 (-0.4699714E-06) number of electron 674.0000011 magnetization 0.0100418 augmentation part 200.2056064 magnetization 0.0082906 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.115907 electrons x Angstroem Tr[quadrupol] -14251.394757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000393 eV added-field ion interaction -0.568584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14231E-02 rms(broyden)= 0.14230E-02 rms(prec ) = 0.18270E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9513 9.1786 5.0790 1.9211 1.9211 2.0797 1.8065 1.4573 1.4573 0.9027 0.9027 1.0432 1.0432 0.9643 0.6960 0.6960 0.7164 0.7164 0.5434 0.5434 0.6395 0.6395 0.0099 0.4768 0.4768 0.4224 0.3659 0.2899 0.2899 0.3253 0.1790 0.1732 0.1732 0.1921 0.1966 0.3052 0.2975 0.2859 0.2859 0.2210 0.2563 0.2563 0.2405 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.08340639 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407067.22469721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21393541 PAW double counting = 61589.96168346 -59968.71464707 entropy T*S EENTRO = -0.00018520 eigenvalues EBANDS = -2544.35330693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79340408 eV energy without entropy = -417.79321888 energy(sigma->0) = -417.79334235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6541 total energy-change (2. order) :-0.1482572E-03 (-0.5231479E-06) number of electron 674.0000011 magnetization 0.0113231 augmentation part 200.2055137 magnetization 0.0082258 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.119100 electrons x Angstroem Tr[quadrupol] -14251.161431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000415 eV added-field ion interaction -5.203803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23840E-02 rms(broyden)= 0.23837E-02 rms(prec ) = 0.33820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9600 9.2648 5.3521 1.9211 1.9211 2.1695 2.0132 1.5209 1.5209 0.8931 0.8931 1.0444 1.0444 0.9077 0.6957 0.6957 0.0120 0.5334 0.5334 0.7313 0.7313 0.6553 0.6553 0.6542 0.4765 0.4765 0.3741 0.3741 0.2867 0.2867 0.1738 0.1738 0.1799 0.1813 0.1900 0.3119 0.3059 0.2966 0.2966 0.2835 0.2187 0.2364 0.2421 0.2556 0.2556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.44816514 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407067.42429112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21460442 PAW double counting = 61589.92917580 -59968.68269582 entropy T*S EENTRO = -0.00018811 eigenvalues EBANDS = -2539.51872972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79355234 eV energy without entropy = -417.79336423 energy(sigma->0) = -417.79348964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5425 total energy-change (2. order) :-0.4091075E-04 (-0.2791181E-06) number of electron 674.0000011 magnetization -0.0019824 augmentation part 200.2053847 magnetization -0.0054445 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.121164 electrons x Angstroem Tr[quadrupol] -14251.050570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000429 eV added-field ion interaction -7.463041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38456E-02 rms(broyden)= 0.38455E-02 rms(prec ) = 0.56075E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9357 8.7383 3.6002 2.1281 1.9280 1.9280 1.5965 1.5965 1.4086 1.0516 1.0382 1.0382 0.8291 0.8291 0.7271 0.7271 0.6935 0.0107 0.4716 0.4716 0.6142 0.5975 0.4827 0.4335 0.4025 0.1789 0.1789 0.1802 0.1771 0.3610 0.2823 0.2823 0.3392 0.2151 0.2335 0.2956 0.2899 0.2899 0.2743 0.2539 0.2539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.18891225 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407067.54623323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21500105 PAW double counting = 61589.88798458 -59968.64176787 entropy T*S EENTRO = -0.00019724 eigenvalues EBANDS = -2537.13769987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79359325 eV energy without entropy = -417.79339601 energy(sigma->0) = -417.79352750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6012 total energy-change (2. order) : 0.4310059E-05 (-0.1553966E-06) number of electron 674.0000011 magnetization -0.0019824 augmentation part 200.2053847 magnetization -0.0054445 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.121521 electrons x Angstroem Tr[quadrupol] -14250.999947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000432 eV added-field ion interaction -8.572719 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.07923167 Ewald energy TEWEN = 357162.28977377 -Hartree energ DENC = -407067.73300688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21574234 PAW double counting = 61589.73591026 -59968.48984511 entropy T*S EENTRO = -0.00019185 eigenvalues EBANDS = -2535.84183646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79358894 eV energy without entropy = -417.79339709 energy(sigma->0) = -417.79352499 -------------------------------------------------------------------------------------------------------- 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 -73.8350 2 -73.8358 3 -73.8336 4 -73.8347 5 -73.8226 6 -73.8093 7 -73.8192 8 -73.8269 9 -73.8388 10 -73.8290 11 -73.8423 12 -73.8121 13 -73.8348 14 -73.8370 15 -73.8424 16 -73.8317 17 -74.3639 18 -74.3658 19 -74.3491 20 -74.3382 21 -74.3652 22 -74.3590 23 -74.3469 24 -74.3618 25 -74.3306 26 -74.3554 27 -74.3540 28 -74.3582 29 -74.3686 30 -74.3637 31 -74.3594 32 -74.3265 33 -74.3595 34 -74.3470 35 -74.3646 36 -74.3672 37 -74.3619 38 -74.3581 39 -74.3595 40 -74.3646 41 -74.3380 42 -74.3487 43 -74.3451 44 -74.3375 45 -74.3347 46 -74.3547 47 -74.3867 48 -74.3526 49 -73.8407 50 -73.8579 51 -73.8448 52 -73.8690 53 -74.2191 54 -73.8308 55 -73.8446 56 -73.8627 57 -73.8680 58 -73.8514 59 -73.8554 60 -73.8551 61 -73.8658 62 -73.8256 63 -73.8254 64 -73.8682 65 -39.7484 66 -40.3426 67 -39.5511 68 -40.7604 69 -76.9623 70 -77.1780 71 -77.0601 72 -76.0095 73 -95.1395 E-fermi : -0.1856 XC(G=0): -5.1043 alpha+bet : -5.3965 Fermi energy: -0.1856294998 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5669 1.00000 2 -21.6238 1.00000 3 -21.1527 1.00000 4 -20.6063 1.00000 5 -12.6264 1.00000 6 -9.7922 1.00000 7 -9.6956 1.00000 8 -9.4328 1.00000 9 -8.4390 1.00000 10 -7.9706 1.00000 11 -7.9551 1.00000 12 -7.9534 1.00000 13 -7.9509 1.00000 14 -7.9457 1.00000 15 -7.9421 1.00000 16 -7.7751 1.00000 17 -7.3155 1.00000 18 -7.2624 1.00000 19 -7.1971 1.00000 20 -7.0272 1.00000 21 -7.0199 1.00000 22 -7.0168 1.00000 23 -6.9449 1.00000 24 -6.8792 1.00000 25 -6.8768 1.00000 26 -6.8750 1.00000 27 -6.8619 1.00000 28 -6.8573 1.00000 29 -6.8564 1.00000 30 -6.8515 1.00000 31 -6.8466 1.00000 32 -6.6016 1.00000 33 -6.4160 1.00000 34 -6.4121 1.00000 35 -6.3975 1.00000 36 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-.183E+02 0.650E-03 0.480E-04 0.331E-01 ----------------------------------------------------------------------------------------------- -.350E+02 -.154E+02 0.359E+02 0.597E-12 0.391E-12 0.796E-11 0.350E+02 0.154E+02 -.284E+02 0.159E-02 0.219E-03 -.750E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.95946 6.34557 0.05370 -0.001865 0.000929 -0.006527 9.57452 8.74740 0.05347 0.001436 0.006390 -0.013839 8.18932 6.34614 0.05920 -0.000554 0.003310 0.019651 6.80289 8.74724 0.05921 -0.002742 -0.001685 0.023864 12.34444 3.94487 0.05372 -0.001049 0.002747 -0.012835 10.96007 1.54675 0.05285 0.000116 0.002347 -0.001851 9.57569 3.94525 0.05467 -0.001939 0.005157 0.004159 2.64391 1.54589 0.05079 0.002437 0.004374 -0.023921 15.11767 8.74732 0.05948 0.006823 0.000666 0.026868 13.73033 6.34622 0.05724 0.001682 0.007568 0.000468 12.34470 8.74655 0.05703 -0.000501 0.005460 0.001991 5.41701 6.34614 0.05660 0.003396 0.001893 0.023709 8.18922 1.54565 0.05438 -0.000066 0.005003 0.001513 6.80345 3.94534 0.05993 0.002525 0.007073 0.022195 5.41599 1.54489 0.05755 0.002950 0.002052 -0.000060 4.02996 3.94427 0.05754 0.006692 0.004084 0.000312 12.34544 7.14484 2.35160 -0.002303 -0.005302 -0.051011 10.95924 4.74321 2.35184 -0.011477 -0.004289 -0.037630 9.57231 7.14785 2.35092 -0.004970 -0.002280 -0.044609 13.73479 4.74513 2.34966 -0.021270 -0.007364 -0.077349 10.95899 9.54481 2.35371 -0.001513 -0.007329 -0.042780 4.03292 2.34460 2.35241 -0.011654 -0.011451 -0.065369 8.18902 9.54568 2.34740 -0.001168 -0.010980 -0.041362 12.34658 2.34244 2.34899 -0.016424 -0.016350 -0.057951 8.18215 4.74739 2.35931 0.011226 0.004247 -0.030902 6.79721 7.14035 2.36370 0.001621 0.009142 -0.002395 5.41563 4.74594 2.36141 0.007907 -0.004115 -0.054634 15.12093 7.14098 2.35992 0.001324 0.012201 -0.025474 9.57301 2.34415 2.35219 0.008865 -0.014856 -0.045705 13.72994 9.54303 2.35214 0.001225 -0.001710 -0.037207 6.79899 2.34483 2.35447 0.012666 -0.011847 -0.049015 16.50350 9.53650 2.35888 0.000777 -0.017743 -0.014029 5.41963 3.13835 4.61207 0.008888 -0.024006 -0.033056 4.02763 5.53688 4.60915 -0.010646 -0.011558 0.010400 2.63915 3.13725 4.59709 -0.049077 -0.022588 -0.046415 12.34062 5.53301 4.59857 -0.019864 -0.007766 -0.019799 6.80454 0.74016 4.60475 0.007606 0.001037 0.012940 10.95652 7.93513 4.60419 0.002279 -0.005021 0.003391 4.02718 0.73776 4.60225 -0.004424 -0.001489 0.004810 13.72912 7.94140 4.60455 -0.003837 0.007149 0.008160 9.57114 5.53273 4.60742 -0.018889 0.010188 0.024407 8.19022 3.14160 4.60843 0.013918 -0.004001 -0.001700 6.79465 5.54219 4.63167 0.004503 -0.019585 0.045255 10.95518 3.13726 4.61033 -0.005440 -0.011557 0.007675 8.18708 7.93912 4.60613 0.003934 -0.011764 0.033939 1.25334 0.73740 4.60044 -0.011670 -0.020647 0.009216 5.41611 7.91938 4.64087 -0.009818 -0.012840 0.081721 9.57446 0.74018 4.60066 0.013817 -0.019381 0.010981 6.81218 3.90721 6.90756 -0.000809 -0.042365 0.018387 5.41390 1.52168 6.90010 0.001368 -0.027182 0.031822 4.01118 3.89796 6.87412 -0.039734 -0.046656 -0.044813 8.18430 1.52758 6.91052 0.005430 -0.005241 0.043214 5.39648 6.30937 6.94271 0.019419 -0.044824 -0.037440 15.10405 8.74654 6.89489 -0.005757 -0.006344 0.053667 13.69983 6.33345 6.87780 -0.023959 -0.014701 -0.008656 12.33691 8.73338 6.89949 -0.004607 0.008716 0.022265 2.64005 1.52502 6.89908 -0.016884 -0.023004 0.025045 12.33606 3.92545 6.90097 -0.016231 -0.004439 0.035513 10.95655 1.52981 6.90316 -0.005859 -0.000589 0.033863 9.57271 3.92488 6.92880 -0.023841 -0.013076 0.112193 9.57018 8.72755 6.89954 -0.011882 -0.012159 0.024680 8.20028 6.32604 6.91680 -0.019570 0.032189 -0.097374 6.80848 8.73890 6.90146 -0.002474 -0.016578 0.052656 10.95421 6.32718 6.90284 -0.029031 -0.002022 0.028628 8.79190 3.23203 9.21399 0.107840 -0.128189 1.192663 8.33489 5.60376 9.07695 0.049512 0.102481 -1.114497 5.63553 5.13554 9.42297 0.020126 -0.103746 0.151242 5.42951 6.69485 9.47519 0.022393 0.250686 0.292163 8.38461 5.74508 10.05008 -0.248815 -0.346359 1.208164 5.04745 5.88842 9.08904 0.011913 0.371120 -0.113643 8.82259 3.26576 10.26302 0.045340 -0.044822 -1.561723 6.47210 4.09520 10.28025 0.547468 0.145390 -0.066095 7.83713 4.39870 10.81191 -0.296809 0.158199 0.177875 ----------------------------------------------------------------------------------- total drift: 0.000273 -0.000088 0.004119 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.6443772466 eV energy without entropy= -455.6441854014 energy(sigma->0) = -455.64431330 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.213 7.202 7.791 2 0.375 0.214 7.202 7.790 3 0.375 0.214 7.202 7.790 4 0.375 0.214 7.202 7.790 5 0.375 0.213 7.204 7.792 6 0.375 0.213 7.204 7.792 7 0.375 0.213 7.204 7.791 8 0.374 0.213 7.203 7.791 9 0.375 0.214 7.201 7.790 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.201 7.790 12 0.376 0.212 7.202 7.790 13 0.375 0.213 7.202 7.790 14 0.375 0.213 7.202 7.790 15 0.375 0.214 7.201 7.790 16 0.375 0.214 7.202 7.790 17 0.366 0.274 7.197 7.836 18 0.366 0.273 7.195 7.834 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.200 7.839 21 0.366 0.274 7.197 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.837 24 0.365 0.273 7.196 7.834 25 0.365 0.272 7.200 7.837 26 0.365 0.273 7.196 7.834 27 0.365 0.274 7.198 7.837 28 0.365 0.273 7.197 7.835 29 0.365 0.273 7.195 7.833 30 0.366 0.274 7.196 7.836 31 0.366 0.273 7.197 7.836 32 0.364 0.272 7.200 7.837 33 0.366 0.274 7.199 7.839 34 0.366 0.275 7.201 7.842 35 0.366 0.275 7.199 7.840 36 0.366 0.275 7.198 7.839 37 0.365 0.273 7.198 7.837 38 0.365 0.273 7.199 7.837 39 0.365 0.273 7.198 7.837 40 0.366 0.274 7.198 7.838 41 0.365 0.272 7.201 7.839 42 0.366 0.273 7.199 7.838 43 0.366 0.274 7.198 7.838 44 0.366 0.273 7.201 7.840 45 0.365 0.272 7.202 7.839 46 0.366 0.273 7.199 7.837 47 0.367 0.275 7.192 7.833 48 0.366 0.273 7.199 7.838 49 0.373 0.216 7.217 7.805 50 0.376 0.216 7.203 7.795 51 0.375 0.214 7.217 7.806 52 0.377 0.218 7.203 7.798 53 0.358 0.244 7.167 7.768 54 0.375 0.214 7.210 7.799 55 0.374 0.213 7.213 7.800 56 0.376 0.216 7.202 7.794 57 0.376 0.216 7.202 7.794 58 0.376 0.215 7.203 7.795 59 0.376 0.216 7.202 7.794 60 0.379 0.221 7.208 7.808 61 0.376 0.216 7.201 7.794 62 0.380 0.220 7.219 7.818 63 0.374 0.213 7.209 7.797 64 0.376 0.217 7.202 7.794 65 1.064 0.556 0.288 1.908 66 1.163 0.684 0.351 2.199 67 1.123 0.731 0.338 2.192 68 1.178 0.633 0.356 2.167 69 0.151 0.633 0.000 0.784 70 0.147 0.639 0.000 0.787 71 0.151 0.630 0.000 0.782 72 0.152 0.628 0.000 0.781 73 0.518 0.673 0.098 1.288 -------------------------------------------------- tot 29.34 21.46 462.28 513.08 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 0.000 0.000 2 0.000 0.000 0.000 0.000 3 0.000 0.000 0.000 0.000 4 0.000 0.000 0.000 0.000 5 0.000 0.000 0.000 0.000 6 0.000 0.000 0.000 0.000 7 0.000 0.000 0.000 0.000 8 0.000 0.000 0.000 0.000 9 0.000 0.000 0.000 0.000 10 0.000 0.000 0.000 0.000 11 0.000 0.000 0.000 0.000 12 0.000 -0.000 -0.000 -0.000 13 0.000 0.000 0.000 0.000 14 0.000 0.000 0.000 0.000 15 0.000 0.000 0.000 0.000 16 0.000 0.000 0.000 0.000 17 0.000 -0.000 -0.000 -0.000 18 0.000 -0.000 0.000 0.000 19 0.000 -0.000 0.000 0.000 20 0.000 -0.000 0.000 0.000 21 -0.000 -0.000 0.000 0.000 22 0.000 -0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 0.000 -0.000 0.000 0.000 25 0.000 -0.000 0.000 0.000 26 0.000 -0.000 0.000 0.000 27 0.000 -0.000 0.000 0.000 28 0.000 -0.000 0.000 0.000 29 0.000 -0.000 0.000 0.000 30 0.000 -0.000 -0.000 -0.000 31 0.000 -0.000 0.000 0.000 32 0.000 -0.000 0.000 0.000 33 -0.000 -0.000 0.000 -0.000 34 0.000 -0.000 0.000 0.000 35 0.000 -0.000 0.000 0.000 36 0.000 -0.000 0.000 0.000 37 -0.000 -0.000 -0.000 -0.000 38 -0.000 -0.000 -0.000 -0.000 39 -0.000 -0.000 -0.000 -0.000 40 -0.000 -0.000 -0.000 -0.000 41 0.000 -0.000 0.000 0.000 42 0.000 -0.000 0.000 0.000 43 0.000 -0.000 0.000 0.000 44 0.000 -0.000 0.000 0.000 45 0.000 -0.000 0.000 0.000 46 0.000 -0.000 0.000 0.000 47 0.000 -0.000 0.000 0.000 48 0.000 -0.000 0.000 0.000 49 -0.000 -0.000 0.000 0.000 50 -0.000 -0.000 -0.000 -0.000 51 -0.000 -0.000 0.000 0.000 52 -0.000 -0.000 0.000 0.000 53 -0.000 -0.000 0.000 0.000 54 -0.000 -0.000 0.000 0.000 55 -0.000 -0.000 0.000 0.000 56 -0.000 -0.000 -0.000 -0.000 57 -0.000 -0.000 0.000 0.000 58 -0.000 -0.000 0.000 0.000 59 -0.000 -0.000 0.000 0.000 60 -0.000 -0.000 0.000 0.000 61 -0.000 -0.000 -0.000 -0.000 62 -0.000 -0.000 0.000 0.000 63 -0.000 -0.000 0.000 0.000 64 -0.000 -0.000 0.000 -0.000 65 -0.000 0.000 0.000 -0.000 66 -0.000 0.000 0.000 0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 0.000 0.000 -0.000 69 0.000 0.000 0.000 0.000 70 0.000 0.000 -0.000 0.000 71 0.000 0.000 0.000 0.000 72 0.000 0.000 0.000 0.000 73 0.000 0.000 -0.000 0.000 -------------------------------------------------- tot 0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 8122.232 User time (sec): 6509.590 System time (sec): 1612.642 Elapsed time (sec): 8136.755 Maximum memory used (kb): 220644. Average memory used (kb): N/A Minor page faults: 183934 Major page faults: 0 Voluntary context switches: 4043