vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.18 15:04:34 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.658 0.661 0.002- 3 2.77 10 2.77 7 2.77 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 2.79 19 2.79 21 2.80 3 0.408 0.661 0.002- 1 2.77 2 2.77 14 2.77 12 2.77 7 2.77 4 2.77 19 2.79 25 2.80 26 2.80 4 0.158 0.911 0.002- 8 2.77 2 2.77 6 2.77 9 2.77 12 2.77 3 2.77 23 2.79 32 2.79 26 2.80 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 2.79 18 2.79 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 2.79 29 2.80 32 2.80 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 2.79 29 2.80 25 2.80 8 0.158 0.161 0.002- 16 2.77 4 2.77 6 2.77 5 2.77 2 2.77 15 2.77 24 2.79 23 2.79 22 2.80 9 0.908 0.911 0.002- 13 2.77 6 2.77 4 2.77 11 2.77 12 2.77 10 2.77 30 2.79 32 2.79 28 2.80 10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 16 2.77 9 2.77 12 2.77 17 2.79 20 2.79 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 2.79 17 2.79 21 2.79 12 0.158 0.661 0.002- 3 2.77 4 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.80 26 2.80 27 2.80 13 0.658 0.161 0.002- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.79 30 2.80 31 2.80 14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.79 25 2.79 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 2.79 31 2.79 21 2.79 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 2.79 27 2.80 17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.76 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77 28 2.77 10 2.79 11 2.79 1 2.80 18 0.741 0.494 0.081- 36 2.75 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 19 2.77 20 2.78 25 2.78 7 2.79 5 2.79 1 2.80 19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 41 2.77 17 2.77 25 2.77 26 2.77 18 2.77 3 2.79 2 2.79 1 2.80 20 0.992 0.494 0.081- 36 2.76 35 2.76 34 2.76 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77 18 2.78 16 2.79 10 2.79 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 30 2.77 22 2.77 17 2.77 31 2.77 11 2.79 15 2.79 2 2.80 22 0.242 0.244 0.081- 35 2.76 39 2.76 31 2.77 33 2.77 27 2.77 21 2.77 20 2.77 23 2.77 24 2.77 15 2.79 16 2.79 8 2.80 23 0.241 0.994 0.081- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77 26 2.78 4 2.79 2 2.79 8 2.79 24 0.992 0.244 0.081- 35 2.76 46 2.76 44 2.77 23 2.77 18 2.77 22 2.77 29 2.77 20 2.77 32 2.78 8 2.79 6 2.79 5 2.79 25 0.491 0.494 0.081- 41 2.76 42 2.76 26 2.77 27 2.77 31 2.77 19 2.77 29 2.78 18 2.78 43 2.78 14 2.79 3 2.80 7 2.80 26 0.241 0.744 0.081- 45 2.76 28 2.77 27 2.77 25 2.77 32 2.77 47 2.77 43 2.77 19 2.77 23 2.78 12 2.80 3 2.80 4 2.80 27 0.241 0.494 0.081- 34 2.76 26 2.77 28 2.77 33 2.77 25 2.77 20 2.77 43 2.77 22 2.77 31 2.77 14 2.80 16 2.80 12 2.80 28 0.992 0.744 0.081- 40 2.76 34 2.76 26 2.77 27 2.77 20 2.77 32 2.77 47 2.77 17 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.741 0.244 0.081- 48 2.76 44 2.76 42 2.76 18 2.77 31 2.77 24 2.77 30 2.77 25 2.78 32 2.78 13 2.79 7 2.80 6 2.80 30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77 28 2.78 9 2.79 11 2.79 13 2.80 31 0.491 0.244 0.081- 37 2.76 33 2.76 42 2.76 22 2.77 27 2.77 21 2.77 25 2.77 29 2.77 30 2.77 15 2.79 14 2.79 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 2.79 9 2.79 4 2.79 6 2.80 33 0.325 0.327 0.159- 31 2.76 27 2.77 22 2.77 43 2.77 42 2.77 37 2.77 34 2.77 39 2.78 35 2.78 51 2.78 49 2.80 50 2.80 34 0.075 0.577 0.159- 27 2.76 47 2.76 20 2.76 28 2.76 43 2.77 33 2.77 35 2.77 40 2.77 36 2.78 55 2.79 51 2.80 53 2.82 35 0.075 0.327 0.158- 24 2.76 22 2.76 20 2.76 36 2.77 39 2.77 34 2.77 44 2.77 46 2.77 51 2.77 33 2.78 58 2.80 57 2.81 36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.76 35 2.77 44 2.77 41 2.77 38 2.77 34 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 48 2.77 33 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.81 38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 2.77 36 2.77 41 2.77 39 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 46 2.77 38 2.77 33 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.825 0.827 0.158- 17 2.76 28 2.76 30 2.76 37 2.77 38 2.77 47 2.77 48 2.77 34 2.77 36 2.78 55 2.79 54 2.79 56 2.80 41 0.575 0.576 0.158- 25 2.76 18 2.76 42 2.76 44 2.77 36 2.77 19 2.77 38 2.77 45 2.78 43 2.78 62 2.80 64 2.80 60 2.83 42 0.575 0.327 0.159- 41 2.76 25 2.76 29 2.76 31 2.76 44 2.77 33 2.77 48 2.77 37 2.77 43 2.77 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 27 2.77 45 2.77 26 2.77 42 2.77 25 2.78 41 2.78 62 2.80 49 2.81 53 2.81 44 0.825 0.327 0.159- 29 2.76 48 2.77 24 2.77 41 2.77 42 2.77 36 2.77 18 2.77 46 2.77 35 2.77 58 2.79 59 2.80 60 2.81 45 0.325 0.827 0.158- 26 2.76 19 2.76 23 2.77 38 2.77 47 2.77 39 2.77 43 2.77 46 2.77 41 2.78 63 2.80 61 2.80 62 2.82 46 0.075 0.077 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 35 2.77 45 2.77 39 2.77 47 2.78 57 2.80 59 2.80 63 2.80 47 0.076 0.825 0.159- 43 2.75 34 2.76 26 2.77 45 2.77 28 2.77 40 2.77 46 2.78 54 2.79 63 2.79 48 2.79 32 2.79 53 2.82 48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77 47 2.79 54 2.80 59 2.80 52 2.81 49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 62 2.79 42 2.79 53 2.79 33 2.80 51 2.80 43 2.81 50 0.409 0.158 0.237- 56 2.76 51 2.76 61 2.77 49 2.77 52 2.77 57 2.77 39 2.80 37 2.80 33 2.80 51 0.159 0.406 0.237- 57 2.75 58 2.76 50 2.76 35 2.77 33 2.78 53 2.79 34 2.80 49 2.80 55 2.80 52 0.659 0.159 0.238- 54 2.75 49 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 0.658 0.239- 68 2.54 67 2.76 55 2.78 51 2.79 54 2.79 49 2.79 63 2.80 62 2.81 43 2.81 47 2.82 34 2.82 54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.79 55 2.79 40 2.79 63 2.79 53 2.79 48 2.80 55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.78 53 2.78 40 2.79 54 2.79 34 2.79 51 2.80 56 0.658 0.909 0.238- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80 37 2.81 57 0.159 0.159 0.237- 51 2.75 63 2.75 59 2.77 61 2.77 50 2.77 58 2.77 39 2.80 46 2.80 35 2.81 58 0.908 0.409 0.238- 60 2.76 51 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 46 2.80 44 2.80 60 0.659 0.409 0.238- 65 2.54 49 2.76 58 2.76 59 2.77 62 2.77 52 2.77 64 2.77 44 2.81 42 2.81 41 2.83 61 0.409 0.909 0.238- 62 2.76 63 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.80 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.27 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 43 2.80 41 2.80 53 2.81 45 2.82 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.79 54 2.79 45 2.80 53 2.80 46 2.80 64 0.659 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81 38 2.81 65 0.624 0.338 0.318- 71 0.97 66 2.40 60 2.54 66 0.461 0.583 0.312- 69 1.04 62 2.27 65 2.40 67 0.243 0.536 0.324- 70 1.01 72 1.52 68 1.55 53 2.76 68 0.144 0.696 0.325- 70 0.97 67 1.55 53 2.54 69 0.459 0.595 0.347- 66 1.04 70 0.148 0.612 0.313- 68 0.97 67 1.01 71 0.630 0.341 0.352- 65 0.97 72 0.366 0.432 0.353- 67 1.52 73 0.477 0.458 0.371- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.657987570 0.660828110 0.002069350 0.407984430 0.910925150 0.002068010 0.408070760 0.660862100 0.002182150 0.158005040 0.910938750 0.002179630 0.907935850 0.410790050 0.002069660 0.907951200 0.160970490 0.002041770 0.658137170 0.410814470 0.002083080 0.157922810 0.160882280 0.002013620 0.907949470 0.910936610 0.002180350 0.907902480 0.660855360 0.002149910 0.657927070 0.910854810 0.002145540 0.158016880 0.660873320 0.002114070 0.658056840 0.160872650 0.002077930 0.408094380 0.410811530 0.002194460 0.407973000 0.160824270 0.002157860 0.157988760 0.410742530 0.002155080 0.741342420 0.744119840 0.080954850 0.741391390 0.494011570 0.080953600 0.491151390 0.744359250 0.080924240 0.991622880 0.494186400 0.080940580 0.491326330 0.994067860 0.081000290 0.241535170 0.244176330 0.080990740 0.241430190 0.994126130 0.080849700 0.991501000 0.244010160 0.080883530 0.490818800 0.494317900 0.081138660 0.241223610 0.743695190 0.081228120 0.241226830 0.494241920 0.081224470 0.991788150 0.743732870 0.081153140 0.741265970 0.244137160 0.080971250 0.741333910 0.993931210 0.080958860 0.491077360 0.244183990 0.081024940 0.991696140 0.993473860 0.081104010 0.325244460 0.326919670 0.158762980 0.075008200 0.576715170 0.158674190 0.074775600 0.326784990 0.158248450 0.824937050 0.576231480 0.158245730 0.575077800 0.076983730 0.158406370 0.574897820 0.826438650 0.158403340 0.324740100 0.076784620 0.158337090 0.824695950 0.826964970 0.158393890 0.575089580 0.576215110 0.158458340 0.574844830 0.327190990 0.158549270 0.324213290 0.577104780 0.159255360 0.824766830 0.326620240 0.158546500 0.324864290 0.826804130 0.158410260 0.074559880 0.076788480 0.158279580 0.075805420 0.825151550 0.159349270 0.824876970 0.077112660 0.158259930 0.410831050 0.407163520 0.237931990 0.408949300 0.158311800 0.237499990 0.158598070 0.406476560 0.236928780 0.658660910 0.158926690 0.237833790 0.157752300 0.658118060 0.238985160 0.906705300 0.910932210 0.237283500 0.905870410 0.659643020 0.236885800 0.657909580 0.909411660 0.237523080 0.158612630 0.158756760 0.237476060 0.908230610 0.408781720 0.237521000 0.908621310 0.159194910 0.237640220 0.659114390 0.408621460 0.238459000 0.408658760 0.908946900 0.237532640 0.410232010 0.659160190 0.237925690 0.158944760 0.910204340 0.237517390 0.658538600 0.658972020 0.237634600 0.624228260 0.337791170 0.318471270 0.460840490 0.582508780 0.311648620 0.242595230 0.536226650 0.324394050 0.144109250 0.695900760 0.325485560 0.458557310 0.594754310 0.347245100 0.148003570 0.612076710 0.313459660 0.630067050 0.340509980 0.351841510 0.366316860 0.432049260 0.352527480 0.477182840 0.457514630 0.371365440 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) 0.65798757 0.66082811 0.00206935 0.40798443 0.91092515 0.00206801 0.40807076 0.66086210 0.00218215 0.15800504 0.91093875 0.00217963 0.90793585 0.41079005 0.00206966 0.90795120 0.16097049 0.00204177 0.65813717 0.41081447 0.00208308 0.15792281 0.16088228 0.00201362 0.90794947 0.91093661 0.00218035 0.90790248 0.66085536 0.00214991 0.65792707 0.91085481 0.00214554 0.15801688 0.66087332 0.00211407 0.65805684 0.16087265 0.00207793 0.40809438 0.41081153 0.00219446 0.40797300 0.16082427 0.00215786 0.15798876 0.41074253 0.00215508 0.74134242 0.74411984 0.08095485 0.74139139 0.49401157 0.08095360 0.49115139 0.74435925 0.08092424 0.99162288 0.49418640 0.08094058 0.49132633 0.99406786 0.08100029 0.24153517 0.24417633 0.08099074 0.24143019 0.99412613 0.08084970 0.99150100 0.24401016 0.08088353 0.49081880 0.49431790 0.08113866 0.24122361 0.74369519 0.08122812 0.24122683 0.49424192 0.08122447 0.99178815 0.74373287 0.08115314 0.74126597 0.24413716 0.08097125 0.74133391 0.99393121 0.08095886 0.49107736 0.24418399 0.08102494 0.99169614 0.99347386 0.08110401 0.32524446 0.32691967 0.15876298 0.07500820 0.57671517 0.15867419 0.07477560 0.32678499 0.15824845 0.82493705 0.57623148 0.15824573 0.57507780 0.07698373 0.15840637 0.57489782 0.82643865 0.15840334 0.32474010 0.07678462 0.15833709 0.82469595 0.82696497 0.15839389 0.57508958 0.57621511 0.15845834 0.57484483 0.32719099 0.15854927 0.32421329 0.57710478 0.15925536 0.82476683 0.32662024 0.15854650 0.32486429 0.82680413 0.15841026 0.07455988 0.07678848 0.15827958 0.07580542 0.82515155 0.15934927 0.82487697 0.07711266 0.15825993 0.41083105 0.40716352 0.23793199 0.40894930 0.15831180 0.23749999 0.15859807 0.40647656 0.23692878 0.65866091 0.15892669 0.23783379 0.15775230 0.65811806 0.23898516 0.90670530 0.91093221 0.23728350 0.90587041 0.65964302 0.23688580 0.65790958 0.90941166 0.23752308 0.15861263 0.15875676 0.23747606 0.90823061 0.40878172 0.23752100 0.90862131 0.15919491 0.23764022 0.65911439 0.40862146 0.23845900 0.40865876 0.90894690 0.23753264 0.41023201 0.65916019 0.23792569 0.15894476 0.91020434 0.23751739 0.65853860 0.65897202 0.23763460 0.62422826 0.33779117 0.31847127 0.46084049 0.58250878 0.31164862 0.24259523 0.53622665 0.32439405 0.14410925 0.69590076 0.32548556 0.45855731 0.59475431 0.34724510 0.14800357 0.61207671 0.31345966 0.63006705 0.34050998 0.35184151 0.36631686 0.43204926 0.35252748 0.47718284 0.45751463 0.37136544 position of ions in cartesian coordinates (Angst): 10.95830799 6.34496485 0.06011961 9.57294868 8.74628058 0.06008068 8.18769414 6.34529121 0.06339672 6.80152798 8.74641116 0.06332351 12.34338603 3.94421543 0.06012862 10.95869431 1.54556395 0.05931835 9.57402882 3.94444990 0.06051850 2.64271680 1.54471700 0.05850052 15.11607379 8.74639061 0.06334443 13.72924026 6.34522650 0.06246007 12.34364740 8.74560520 0.06233311 5.41543439 6.34539894 0.06141884 8.18759857 1.54462453 0.06036888 6.80181353 3.94442167 0.06375436 5.41467626 1.54416001 0.06269104 4.02853544 3.94375917 0.06261027 12.34417817 7.14469339 2.35193376 10.95825875 4.74326985 2.35189744 9.57166280 7.14699210 2.35104446 13.73351900 4.74494849 2.35151918 10.95784920 9.54457829 2.35325390 4.03145482 2.34446781 2.35297645 8.18759911 9.54513778 2.34887890 12.34532860 2.34287232 2.34986174 8.18188403 4.74621109 2.35727388 6.79705773 7.14061610 2.35987291 5.41426204 4.74548156 2.35976687 15.11869937 7.14097789 2.35769456 9.57170227 2.34409172 2.35241022 13.72890032 9.54326624 2.35205026 6.79814618 2.34454136 2.35397004 16.50210562 9.53887498 2.35626722 5.41821467 3.13893096 4.61244771 4.02859921 5.53735144 4.60986814 2.64054528 3.13763783 4.59749937 12.34030284 5.53270727 4.59742035 6.80258447 0.73916205 4.60208733 10.95515390 7.93508041 4.60199930 4.02601208 0.73725029 4.60007457 13.72755801 7.94013389 4.60172475 9.57017858 5.53255009 4.60359718 8.18701265 3.14153605 4.60623892 6.79367050 5.54109229 4.62675253 10.95470854 3.13605598 4.60615844 8.18508359 7.93858958 4.60220034 1.25231081 0.73728735 4.59840377 5.41463222 7.92272227 4.62948085 9.57279720 0.74039998 4.59783289 6.81193215 3.90939517 6.91249850 5.41157265 1.52003644 6.89994786 4.01164261 3.90279930 6.88335283 8.18350850 1.52594033 6.90964556 5.39722737 6.31894421 6.94309563 15.10225542 8.74634836 6.89365830 13.69999036 6.33358617 6.88210416 12.33545346 8.73174875 6.90061868 2.63858205 1.52430874 6.89925264 12.33552093 3.92493238 6.90055825 10.95628092 1.52851565 6.90402188 9.57270632 3.92339364 6.92780942 9.56945858 8.72728634 6.90089642 8.20222125 6.32895026 6.91231547 6.80787540 8.73935969 6.90045337 10.95412807 6.32714354 6.90385861 8.79328327 3.24331406 9.25235895 8.33839917 5.59297899 9.05414450 5.66217355 5.14859946 9.42443000 5.45541472 6.68171616 9.45614100 8.38096825 5.71055489 10.08830815 5.03391634 5.87687654 9.10675959 8.87308893 3.26941881 10.22184495 6.45636067 4.14833650 10.24177404 7.82668650 4.39284317 10.78906224 -------------------------------------------------------------------------------------------------------- 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 4536 (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) : 0.4236791E+04 (-0.2539723E+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 254, dipolmoment 0.000000 0.000000 -0.000187 electrons x Angstroem Tr[quadrupol] -14251.354263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.005938 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64644499 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407972.40983825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.80602187 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00248824 eigenvalues EBANDS = 2476.69989493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.79066062 eV energy without entropy = 4236.79314886 energy(sigma->0) = 4236.79149003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4340047E+04 (-0.3937439E+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 254, dipolmoment 0.000000 0.000000 -0.000187 electrons x Angstroem Tr[quadrupol] -14251.354263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.005938 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64644499 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407972.40983825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.80602187 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00406187 eigenvalues EBANDS = -1863.34566559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.25647352 eV energy without entropy = -103.25241166 energy(sigma->0) = -103.25511957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3231874E+03 (-0.3025430E+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 254, dipolmoment 0.000000 0.000000 -0.000187 electrons x Angstroem Tr[quadrupol] -14251.354263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.005938 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64644499 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407972.40983825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.80602187 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01028217 eigenvalues EBANDS = -2186.54741076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.44387466 eV energy without entropy = -426.45415683 energy(sigma->0) = -426.44730205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.8577689E+01 (-0.8465667E+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 254, dipolmoment 0.000000 0.000000 -0.000187 electrons x Angstroem Tr[quadrupol] -14251.354263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.005938 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64644499 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407972.40983825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.80602187 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01430693 eigenvalues EBANDS = -2195.12912449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.02156363 eV energy without entropy = -435.03587055 energy(sigma->0) = -435.02633260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.2941458E+00 (-0.2931736E+00) number of electron 674.0000010 magnetization 69.7937840 augmentation part 188.6829729 magnetization 54.5655404 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.000187 electrons x Angstroem Tr[quadrupol] -14251.354263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.005938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99694E+01 rms(broyden)= 0.99690E+01 rms(prec ) = 0.10036E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64644499 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407972.40983825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.80602187 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01460723 eigenvalues EBANDS = -2195.42357056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.31570939 eV energy without entropy = -435.33031662 energy(sigma->0) = -435.32057847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9725 total energy-change (2. order) : 0.5599477E+02 (-0.1136516E+02) number of electron 674.0000011 magnetization 66.4068152 augmentation part 198.4989436 magnetization 48.2757417 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.028137 electrons x Angstroem Tr[quadrupol] -14242.400197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 0.893255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67646E+01 rms(broyden)= 0.67644E+01 rms(prec ) = 0.69504E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0616 1.0616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.54561531 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407241.85439964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.97875862 PAW double counting = 52103.49583706 -50394.87626693 entropy T*S EENTRO = 0.00449592 eigenvalues EBANDS = -2787.81368093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.32093898 eV energy without entropy = -379.32543490 energy(sigma->0) = -379.32243762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9935 total energy-change (2. order) :-0.1180106E+03 (-0.1588417E+02) number of electron 674.0000011 magnetization 63.3082867 augmentation part 194.5401810 magnetization 52.7225881 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.905760 electrons x Angstroem Tr[quadrupol] -14265.139034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024001 eV added-field ion interaction -31.456852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89856E+01 rms(broyden)= 0.89853E+01 rms(prec ) = 0.10045E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8833 1.4109 0.3557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.17153031 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -408057.56090578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.56514738 PAW double counting = 57304.53871896 -55642.33184967 entropy T*S EENTRO = -0.00030984 eigenvalues EBANDS = -1997.91259708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.33156409 eV energy without entropy = -497.33125425 energy(sigma->0) = -497.33146081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9907 total energy-change (2. order) : 0.1042075E+03 (-0.6037861E+01) number of electron 674.0000011 magnetization 61.7515497 augmentation part 201.2371028 magnetization 46.8916546 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.638421 electrons x Angstroem Tr[quadrupol] -14255.113302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011924 eV added-field ion interaction 16.457806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43155E+01 rms(broyden)= 0.43152E+01 rms(prec ) = 0.53118E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8947 1.8068 0.5740 0.3031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.09826554 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407483.52525347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.04156768 PAW double counting = 60478.27411802 -58850.57522975 entropy T*S EENTRO = 0.00117039 eigenvalues EBANDS = -2486.63740320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.12406318 eV energy without entropy = -393.12523357 energy(sigma->0) = -393.12445331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10236 total energy-change (2. order) :-0.1263085E+03 (-0.4893041E+01) number of electron 674.0000010 magnetization 59.4483209 augmentation part 197.2005215 magnetization 46.9738726 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -3.336249 electrons x Angstroem Tr[quadrupol] -14249.075514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.325627 eV added-field ion interaction -16.326052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89945E+01 rms(broyden)= 0.89943E+01 rms(prec ) = 0.12518E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8400 2.1907 0.7380 0.3080 0.1233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.00070476 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407375.72553481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.07725283 PAW double counting = 61253.10585195 -59630.22251072 entropy T*S EENTRO = 0.00757987 eigenvalues EBANDS = -2681.87459772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -519.43255223 eV energy without entropy = -519.44013210 energy(sigma->0) = -519.43507885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10481 total energy-change (2. order) : 0.1296313E+03 (-0.4108849E+01) number of electron 674.0000011 magnetization 57.8875093 augmentation part 201.4304669 magnetization 40.8828271 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.765448 electrons x Angstroem Tr[quadrupol] -14255.674948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017141 eV added-field ion interaction 12.880980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39913E+01 rms(broyden)= 0.39909E+01 rms(prec ) = 0.43767E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7558 2.2826 0.7504 0.3829 0.2565 0.1066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.51622227 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407522.06400678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.05774177 PAW double counting = 62360.23798006 -60747.49633957 entropy T*S EENTRO = 0.00266204 eigenvalues EBANDS = -2429.25423792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.80127652 eV energy without entropy = -389.80393857 energy(sigma->0) = -389.80216387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9743 total energy-change (2. order) : 0.1654775E+02 (-0.8061533E+00) number of electron 674.0000011 magnetization 57.1193793 augmentation part 201.4018696 magnetization 40.6442176 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.049312 electrons x Angstroem Tr[quadrupol] -14255.224798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction 0.094181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19223E+01 rms(broyden)= 0.19222E+01 rms(prec ) = 0.20696E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7119 2.0088 0.7560 0.7560 0.3220 0.3220 0.1066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74649313 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407528.01223744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.57876001 PAW double counting = 62689.51787199 -61078.24062132 entropy T*S EENTRO = -0.00943755 eigenvalues EBANDS = -2392.03305680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.25352637 eV energy without entropy = -373.24408882 energy(sigma->0) = -373.25038052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10190 total energy-change (2. order) :-0.4486309E+01 (-0.5344747E+00) number of electron 674.0000011 magnetization 56.1901615 augmentation part 201.0082002 magnetization 39.7688844 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.133343 electrons x Angstroem Tr[quadrupol] -14254.049784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000520 eV added-field ion interaction -1.050367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14151E+01 rms(broyden)= 0.14150E+01 rms(prec ) = 0.15083E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6822 1.9495 0.8248 0.8248 0.4872 0.2912 0.2912 0.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.60149617 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407518.65456451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.33250532 PAW double counting = 62038.98986341 -60419.26538036 entropy T*S EENTRO = -0.00363305 eigenvalues EBANDS = -2409.93882400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.73983540 eV energy without entropy = -377.73620235 energy(sigma->0) = -377.73862438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10129 total energy-change (2. order) :-0.2649779E+01 (-0.1739139E+00) number of electron 674.0000011 magnetization 53.9976474 augmentation part 200.8495844 magnetization 38.0474790 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.141259 electrons x Angstroem Tr[quadrupol] -14254.456868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000584 eV added-field ion interaction -0.691256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12113E+01 rms(broyden)= 0.12113E+01 rms(prec ) = 0.12769E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6965 2.0077 0.9041 0.9041 0.7686 0.3204 0.3204 0.1068 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.96054318 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407537.19163139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.10707844 PAW double counting = 61959.94425739 -60338.72934450 entropy T*S EENTRO = -0.00706247 eigenvalues EBANDS = -2393.67215637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.38961411 eV energy without entropy = -380.38255163 energy(sigma->0) = -380.38725995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) :-0.3129524E+01 (-0.8924796E-01) number of electron 674.0000011 magnetization 51.6511238 augmentation part 200.5754383 magnetization 35.7600864 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.114492 electrons x Angstroem Tr[quadrupol] -14255.890940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000383 eV added-field ion interaction 0.122932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10429E+01 rms(broyden)= 0.10429E+01 rms(prec ) = 0.10837E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7113 2.0979 0.9939 0.9939 0.9084 0.4606 0.1068 0.3027 0.3027 0.2347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.77493166 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407591.65661759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.64503895 PAW double counting = 62061.92110781 -60440.89006517 entropy T*S EENTRO = -0.00437330 eigenvalues EBANDS = -2340.50786235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51913838 eV energy without entropy = -383.51476508 energy(sigma->0) = -383.51768062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10314 total energy-change (2. order) :-0.2602529E+01 (-0.6585457E-01) number of electron 674.0000011 magnetization 48.5371005 augmentation part 200.4136788 magnetization 32.7116802 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.086399 electrons x Angstroem Tr[quadrupol] -14257.156723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000218 eV added-field ion interaction 0.608333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86962E+00 rms(broyden)= 0.86960E+00 rms(prec ) = 0.91370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7103 2.1419 1.0730 1.0730 0.9323 0.6420 0.1068 0.2999 0.2999 0.3193 0.2153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.26049747 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407634.34642719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.85178677 PAW double counting = 62118.58929368 -60497.81296045 entropy T*S EENTRO = -0.00714860 eigenvalues EBANDS = -2298.85541028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.12166698 eV energy without entropy = -386.11451839 energy(sigma->0) = -386.11928412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11013 total energy-change (2. order) :-0.4480268E+01 (-0.1067030E+00) number of electron 674.0000011 magnetization 44.7825004 augmentation part 200.2659346 magnetization 29.8141064 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.070328 electrons x Angstroem Tr[quadrupol] -14258.125315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000145 eV added-field ion interaction 0.705007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71400E+00 rms(broyden)= 0.71398E+00 rms(prec ) = 0.74975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7409 1.8756 1.8756 1.0331 0.7365 0.7365 0.6732 0.1068 0.3107 0.3107 0.2765 0.2143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.35724523 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407667.09437930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.13483744 PAW double counting = 62060.25522977 -60439.11874697 entropy T*S EENTRO = -0.00620657 eigenvalues EBANDS = -2268.32861624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.60193503 eV energy without entropy = -390.59572846 energy(sigma->0) = -390.59986617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11589 total energy-change (2. order) :-0.4799651E+01 (-0.1529594E+00) number of electron 674.0000011 magnetization 39.8730250 augmentation part 200.1752709 magnetization 25.8113028 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.167735 electrons x Angstroem Tr[quadrupol] -14258.452234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000823 eV added-field ion interaction -5.324945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67762E+00 rms(broyden)= 0.67759E+00 rms(prec ) = 0.71177E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8124 2.4280 2.4280 0.9640 0.8171 0.8171 0.7526 0.1068 0.3140 0.3140 0.3282 0.2642 0.2145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.32661492 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407686.24066241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.30250792 PAW double counting = 61889.64562803 -60267.33257902 entropy T*S EENTRO = -0.01175118 eigenvalues EBANDS = -2246.29004579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.40158591 eV energy without entropy = -395.38983474 energy(sigma->0) = -395.39766885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12259 total energy-change (2. order) :-0.5558924E+01 (-0.2405936E+00) number of electron 674.0000011 magnetization 37.4557442 augmentation part 200.1267001 magnetization 25.3135578 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.270220 electrons x Angstroem Tr[quadrupol] -14258.675895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002136 eV added-field ion interaction -12.609599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76392E+00 rms(broyden)= 0.76390E+00 rms(prec ) = 0.83750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8015 2.5782 2.5782 0.8865 0.8865 0.8065 0.8065 0.1068 0.3812 0.3435 0.3006 0.3006 0.2348 0.2101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.04064830 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407696.37800756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.04212898 PAW double counting = 61689.82142245 -60065.96193615 entropy T*S EENTRO = -0.01653016 eigenvalues EBANDS = -2232.70693755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.96051008 eV energy without entropy = -400.94397991 energy(sigma->0) = -400.95500002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11044 total energy-change (2. order) :-0.1772232E+01 (-0.6141605E-01) number of electron 674.0000011 magnetization 33.7241541 augmentation part 200.1189641 magnetization 22.5177256 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.284613 electrons x Angstroem Tr[quadrupol] -14258.779926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002370 eV added-field ion interaction -14.979640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66652E+00 rms(broyden)= 0.66652E+00 rms(prec ) = 0.72514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8229 3.0855 2.4644 1.0817 1.0817 0.7098 0.7098 0.5618 0.4202 0.1068 0.2997 0.2997 0.2650 0.2170 0.2170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.67037299 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407697.68703227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.95867860 PAW double counting = 61653.61632719 -60029.47823439 entropy T*S EENTRO = -0.01991922 eigenvalues EBANDS = -2229.99163674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.73274222 eV energy without entropy = -402.71282301 energy(sigma->0) = -402.72610248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11810 total energy-change (2. order) :-0.3156154E+01 (-0.1165519E+00) number of electron 674.0000011 magnetization 27.3382221 augmentation part 200.0726853 magnetization 17.5478492 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.262992 electrons x Angstroem Tr[quadrupol] -14259.069246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002023 eV added-field ion interaction -13.056988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59010E+00 rms(broyden)= 0.59009E+00 rms(prec ) = 0.62758E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9331 4.6246 2.2217 1.2998 1.2998 0.7619 0.7619 0.6938 0.5985 0.1068 0.3320 0.3100 0.3100 0.2650 0.2134 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.59337166 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407695.04688134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.64041011 PAW double counting = 61647.36157404 -60023.32623357 entropy T*S EENTRO = -0.00592456 eigenvalues EBANDS = -2235.30391413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.88889619 eV energy without entropy = -405.88297163 energy(sigma->0) = -405.88692133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12937 total energy-change (2. order) :-0.3898480E+01 (-0.2199617E+00) number of electron 674.0000011 magnetization 22.3907460 augmentation part 200.0402741 magnetization 14.8093855 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.261586 electrons x Angstroem Tr[quadrupol] -14259.281338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002002 eV added-field ion interaction -12.987198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49337E+00 rms(broyden)= 0.49335E+00 rms(prec ) = 0.52766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1049 7.4602 2.1345 1.4601 1.4601 0.8160 0.8160 0.8223 0.6006 0.1068 0.4053 0.3144 0.3144 0.2889 0.2672 0.2124 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.66318355 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407682.74972119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.42261057 PAW double counting = 61660.24685347 -60037.02547174 entropy T*S EENTRO = -0.02159359 eigenvalues EBANDS = -2247.52193851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.78737583 eV energy without entropy = -409.76578223 energy(sigma->0) = -409.78017796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12014 total energy-change (2. order) :-0.2750487E+01 (-0.1076717E+00) number of electron 674.0000011 magnetization 20.8009208 augmentation part 200.0243379 magnetization 15.7642850 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.248695 electrons x Angstroem Tr[quadrupol] -14259.311541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001809 eV added-field ion interaction -10.121127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57786E+00 rms(broyden)= 0.57784E+00 rms(prec ) = 0.62241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0676 7.7429 2.1502 1.4895 1.4895 0.8253 0.8253 0.8050 0.6082 0.4130 0.1068 0.3161 0.3161 0.2845 0.2698 0.2122 0.1992 0.0959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.52944647 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407663.53812712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.90285264 PAW double counting = 61650.57847612 -60028.00265620 entropy T*S EENTRO = -0.02613749 eigenvalues EBANDS = -2269.18041858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.53786255 eV energy without entropy = -412.51172506 energy(sigma->0) = -412.52915005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10395 total energy-change (2. order) :-0.1308025E+01 (-0.1077160E-01) number of electron 674.0000011 magnetization 21.1943706 augmentation part 200.0287922 magnetization 16.9474136 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.238477 electrons x Angstroem Tr[quadrupol] -14259.176886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001664 eV added-field ion interaction -8.993768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57403E+00 rms(broyden)= 0.57403E+00 rms(prec ) = 0.61852E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0222 7.5604 2.1217 1.4678 1.4678 0.8179 0.8179 0.8223 0.6021 0.3696 0.4289 0.1068 0.3171 0.3171 0.2869 0.2730 0.2140 0.2140 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.65695098 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407653.30708054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.58125977 PAW double counting = 61631.99410724 -60009.48357115 entropy T*S EENTRO = -0.01951990 eigenvalues EBANDS = -2280.46673557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.84588756 eV energy without entropy = -413.82636766 energy(sigma->0) = -413.83938093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10606 total energy-change (2. order) :-0.4325518E-01 (-0.1699043E-02) number of electron 674.0000011 magnetization 21.9597654 augmentation part 200.0323720 magnetization 17.5172180 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.240530 electrons x Angstroem Tr[quadrupol] -14259.208722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001693 eV added-field ion interaction -9.071190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57444E+00 rms(broyden)= 0.57444E+00 rms(prec ) = 0.61965E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9936 7.4589 2.1149 1.4665 1.4665 0.7694 0.8183 0.8183 0.8177 0.5981 0.4408 0.1068 0.3197 0.3197 0.2789 0.2789 0.2090 0.2090 0.1932 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.57950097 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407655.75138981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.54035884 PAW double counting = 61638.13424670 -60015.63571453 entropy T*S EENTRO = -0.02151108 eigenvalues EBANDS = -2277.93333545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.88914274 eV energy without entropy = -413.86763166 energy(sigma->0) = -413.88197238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10267 total energy-change (2. order) : 0.1485415E+00 (-0.1157285E-02) number of electron 674.0000011 magnetization 22.5502800 augmentation part 200.0334845 magnetization 17.7089531 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.240600 electrons x Angstroem Tr[quadrupol] -14259.276459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001694 eV added-field ion interaction -9.073832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56552E+00 rms(broyden)= 0.56552E+00 rms(prec ) = 0.60822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9619 7.4036 2.1175 1.4699 1.4699 1.0139 0.8196 0.8196 0.8117 0.5972 0.4376 0.3201 0.3201 0.1068 0.2770 0.2770 0.1972 0.1972 0.2106 0.2024 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.57685774 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407659.45856649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.69586787 PAW double counting = 61646.51069082 -60023.99753615 entropy T*S EENTRO = -0.02500166 eigenvalues EBANDS = -2274.24161501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.74060126 eV energy without entropy = -413.71559960 energy(sigma->0) = -413.73226737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10204 total energy-change (2. order) : 0.5592378E-01 (-0.4886513E-03) number of electron 674.0000011 magnetization 26.5267667 augmentation part 200.0328472 magnetization 21.3638955 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.239572 electrons x Angstroem Tr[quadrupol] -14259.305951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001679 eV added-field ion interaction -9.035080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55220E+00 rms(broyden)= 0.55220E+00 rms(prec ) = 0.59216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0752 7.1234 3.5221 2.1123 1.5246 1.5246 0.8366 0.8366 0.7851 0.5783 0.5783 0.6135 0.4060 0.1068 0.3134 0.3134 0.3003 0.2708 0.2480 0.2128 0.1974 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.61562381 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407661.12681694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.76480274 PAW double counting = 61648.83033614 -60026.27491502 entropy T*S EENTRO = -0.02747207 eigenvalues EBANDS = -2272.66493776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.68467748 eV energy without entropy = -413.65720541 energy(sigma->0) = -413.67552012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14657 total energy-change (2. order) : 0.2758809E+00 (-0.9635657E-02) number of electron 674.0000011 magnetization 31.1571474 augmentation part 200.0558298 magnetization 23.6730951 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.255250 electrons x Angstroem Tr[quadrupol] -14259.349598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001906 eV added-field ion interaction -10.387935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50109E+00 rms(broyden)= 0.50108E+00 rms(prec ) = 0.54778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1844 7.4710 5.7607 2.0635 1.5755 1.5755 0.8801 0.8801 0.8249 0.7168 0.7168 0.5786 0.5218 0.1068 0.3366 0.3366 0.3072 0.3072 0.2626 0.2521 0.2127 0.1976 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.26254163 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407667.29804626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.24166584 PAW double counting = 61678.54197846 -60056.03453624 entropy T*S EENTRO = -0.02271193 eigenvalues EBANDS = -2265.29838969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.40879658 eV energy without entropy = -413.38608465 energy(sigma->0) = -413.40122593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15925 total energy-change (2. order) : 0.1848620E+00 (-0.1993387E-01) number of electron 674.0000011 magnetization 35.0985755 augmentation part 200.0819583 magnetization 25.6847165 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.257286 electrons x Angstroem Tr[quadrupol] -14259.174173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001937 eV added-field ion interaction -10.470793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57313E+00 rms(broyden)= 0.57312E+00 rms(prec ) = 0.60460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2189 7.6040 7.1558 2.0238 1.6093 1.6093 0.9339 0.9339 0.7541 0.7541 0.8157 0.6008 0.5212 0.1068 0.3414 0.3414 0.3053 0.3053 0.2576 0.2576 0.2126 0.1976 0.2221 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.17965343 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407661.36539800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.86502086 PAW double counting = 61722.35789294 -60100.12701562 entropy T*S EENTRO = -0.00774822 eigenvalues EBANDS = -2271.32504156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.22393455 eV energy without entropy = -413.21618633 energy(sigma->0) = -413.22135181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14311 total energy-change (2. order) : 0.4579768E+00 (-0.6505219E-02) number of electron 674.0000011 magnetization 28.8958320 augmentation part 200.0899971 magnetization 18.8377174 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.255596 electrons x Angstroem Tr[quadrupol] -14259.043635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001911 eV added-field ion interaction -10.402007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74335E+00 rms(broyden)= 0.74335E+00 rms(prec ) = 0.76184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1155 8.1441 4.8410 2.0725 1.5736 1.5736 0.9016 0.9016 0.8257 0.7369 0.7369 0.5462 0.5668 0.5668 0.1068 0.3482 0.3482 0.3068 0.3068 0.2676 0.2676 0.2497 0.2127 0.1976 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.24846463 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407657.56853106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.62852618 PAW double counting = 61761.73623633 -60139.73416677 entropy T*S EENTRO = 0.00248664 eigenvalues EBANDS = -2275.27767528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.76595770 eV energy without entropy = -412.76844434 energy(sigma->0) = -412.76678658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15041 total energy-change (2. order) :-0.1329005E+01 (-0.1268308E-01) number of electron 674.0000011 magnetization 22.4050701 augmentation part 200.0722733 magnetization 13.6453348 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.238045 electrons x Angstroem Tr[quadrupol] -14259.004521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001658 eV added-field ion interaction -9.687736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52315E+00 rms(broyden)= 0.52314E+00 rms(prec ) = 0.54451E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1221 9.7748 2.2650 2.2650 2.0879 1.6159 1.6159 0.9094 0.9094 0.7691 0.7691 0.7169 0.6115 0.6115 0.4203 0.1068 0.3645 0.3098 0.3098 0.2998 0.2670 0.2520 0.1976 0.2127 0.2199 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.96298903 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407651.43301790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.89061316 PAW double counting = 61693.91428115 -60071.52876662 entropy T*S EENTRO = -0.01120378 eigenvalues EBANDS = -2282.08855893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09496228 eV energy without entropy = -414.08375850 energy(sigma->0) = -414.09122769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16279 total energy-change (2. order) :-0.4019035E+00 (-0.2277198E-01) number of electron 674.0000011 magnetization 15.5745785 augmentation part 200.0614008 magnetization 9.5368862 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.182996 electrons x Angstroem Tr[quadrupol] -14258.486852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000980 eV added-field ion interaction -6.901405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49641E+00 rms(broyden)= 0.49639E+00 rms(prec ) = 0.50217E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2458 12.4563 2.6732 2.6732 2.0281 1.7764 1.7764 1.0225 1.0225 0.7895 0.7895 0.6078 0.6078 0.5669 0.5669 0.1068 0.3840 0.3099 0.3099 0.3168 0.3168 0.2639 0.2503 0.2127 0.1719 0.1976 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.74999866 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407622.62103203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07171750 PAW double counting = 61630.84844687 -60008.30141492 entropy T*S EENTRO = -0.02966590 eigenvalues EBANDS = -2313.41361754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.49686574 eV energy without entropy = -414.46719984 energy(sigma->0) = -414.48697710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15952 total energy-change (2. order) :-0.5745081E+00 (-0.2105956E-01) number of electron 674.0000011 magnetization 7.8700415 augmentation part 200.0621278 magnetization 5.0377541 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.122684 electrons x Angstroem Tr[quadrupol] -14257.471275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000440 eV added-field ion interaction -3.528709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54502E+00 rms(broyden)= 0.54500E+00 rms(prec ) = 0.54773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3389 15.6760 2.6815 2.6815 2.0017 1.8072 1.8072 1.0812 1.0812 0.7835 0.7835 0.6145 0.6145 0.5604 0.5604 0.4411 0.1068 0.3420 0.3420 0.3060 0.3060 0.2833 0.2663 0.2496 0.2127 0.1976 0.1719 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.12323418 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407576.86488296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00140369 PAW double counting = 61623.16097562 -60001.27130851 entropy T*S EENTRO = -0.00497126 eigenvalues EBANDS = -2361.41452626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07137388 eV energy without entropy = -415.06640262 energy(sigma->0) = -415.06971679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15559 total energy-change (2. order) :-0.8349498E+00 (-0.1829728E-01) number of electron 674.0000011 magnetization 4.4885790 augmentation part 200.1103508 magnetization 3.1602990 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.091047 electrons x Angstroem Tr[quadrupol] -14256.707980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000243 eV added-field ion interaction -1.803792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28596E+00 rms(broyden)= 0.28594E+00 rms(prec ) = 0.29806E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3468 17.0886 2.6167 2.6167 2.0000 1.7934 1.7934 1.1146 1.1146 0.7801 0.7801 0.6335 0.6335 0.5686 0.5686 0.4116 0.1068 0.3326 0.3326 0.2992 0.2992 0.2734 0.2734 0.2540 0.2540 0.2126 0.1976 0.1719 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.84834844 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407541.78710299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.86277861 PAW double counting = 61602.36133113 -59980.96033400 entropy T*S EENTRO = 0.01663768 eigenvalues EBANDS = -2397.44668416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90632367 eV energy without entropy = -415.92296135 energy(sigma->0) = -415.91186956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13090 total energy-change (2. order) :-0.2696752E+00 (-0.3401557E-02) number of electron 674.0000011 magnetization 4.3689121 augmentation part 200.1474239 magnetization 3.5733707 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.082841 electrons x Angstroem Tr[quadrupol] -14256.313245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction -1.394046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20480E+00 rms(broyden)= 0.20479E+00 rms(prec ) = 0.22199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3216 17.1639 2.6282 2.6282 1.9755 1.7967 1.7967 1.1197 1.1197 0.7759 0.7759 0.6197 0.6197 0.6023 0.6023 0.3916 0.3916 0.1068 0.4003 0.3233 0.3233 0.3072 0.3072 0.2643 0.2643 0.2489 0.2127 0.1976 0.1719 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.25813683 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407524.91328618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.47145452 PAW double counting = 61598.29754510 -59977.08262820 entropy T*S EENTRO = 0.00649986 eigenvalues EBANDS = -2414.41242245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17599891 eV energy without entropy = -416.18249877 energy(sigma->0) = -416.17816553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10454 total energy-change (2. order) :-0.2405028E-01 (-0.3691855E-03) number of electron 674.0000011 magnetization 4.9645137 augmentation part 200.1511326 magnetization 4.2243505 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.082904 electrons x Angstroem Tr[quadrupol] -14256.199056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction -1.147753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18572E+00 rms(broyden)= 0.18572E+00 rms(prec ) = 0.20207E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3242 17.4288 2.6837 2.6837 1.8796 1.8796 1.8197 1.1560 1.1560 0.8083 0.8083 0.7174 0.7174 0.6128 0.6128 0.5853 0.5853 0.4251 0.1068 0.3366 0.3366 0.3081 0.3081 0.2885 0.2650 0.2500 0.2127 0.1719 0.1971 0.1971 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.50442943 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407520.52822594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.43349934 PAW double counting = 61609.34899042 -59988.18951711 entropy T*S EENTRO = 0.00574069 eigenvalues EBANDS = -2418.97366763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20004919 eV energy without entropy = -416.20578987 energy(sigma->0) = -416.20196275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11563 total energy-change (2. order) :-0.1705050E+00 (-0.1069259E-02) number of electron 674.0000011 magnetization 3.8066554 augmentation part 200.1553004 magnetization 2.9939698 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.081747 electrons x Angstroem Tr[quadrupol] -14255.907338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction -0.643938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15222E+00 rms(broyden)= 0.15221E+00 rms(prec ) = 0.16435E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 19.7467 2.5080 2.5080 2.2732 2.2732 1.5352 1.5352 1.3966 0.8215 0.8215 0.7754 0.7754 0.5607 0.5607 0.6272 0.5572 0.5572 0.1068 0.3641 0.3607 0.3090 0.3090 0.3040 0.2703 0.2639 0.2500 0.2127 0.1976 0.1909 0.1719 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00825010 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407510.58225784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.22806885 PAW double counting = 61645.78102317 -60024.79791943 entropy T*S EENTRO = 0.00565309 eigenvalues EBANDS = -2429.21207379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37055423 eV energy without entropy = -416.37620732 energy(sigma->0) = -416.37243859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13071 total energy-change (2. order) :-0.2577228E+00 (-0.2122558E-02) number of electron 674.0000011 magnetization 2.0658242 augmentation part 200.1925265 magnetization 1.5467914 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.039419 electrons x Angstroem Tr[quadrupol] -14255.031448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction -1.839466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10748E+00 rms(broyden)= 0.10747E+00 rms(prec ) = 0.11215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4288 21.2974 2.4002 2.4002 2.5604 2.5604 1.5862 1.5862 1.2700 0.8210 0.8210 0.7836 0.7836 0.6800 0.5571 0.5571 0.5830 0.5830 0.4594 0.1068 0.3671 0.3090 0.3090 0.3296 0.2998 0.2640 0.2574 0.2491 0.2127 0.1976 0.1909 0.1719 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.81287216 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407482.62430604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.80144502 PAW double counting = 61686.71797501 -60066.13473705 entropy T*S EENTRO = 0.00265157 eigenvalues EBANDS = -2455.40287931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62827702 eV energy without entropy = -416.63092859 energy(sigma->0) = -416.62916088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12979 total energy-change (2. order) :-0.2351733E+00 (-0.2115979E-02) number of electron 674.0000011 magnetization 1.0283930 augmentation part 200.2261919 magnetization 0.8979133 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.000772 electrons x Angstroem Tr[quadrupol] -14254.359711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.047550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86397E-01 rms(broyden)= 0.86391E-01 rms(prec ) = 0.89046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4409 22.1764 2.6639 2.6639 2.3568 2.3568 1.6003 1.6003 1.2703 0.9366 0.9366 0.7918 0.7918 0.7279 0.7279 0.5472 0.5472 0.5582 0.5582 0.1068 0.3827 0.3398 0.3088 0.3088 0.3097 0.2831 0.2647 0.2470 0.2470 0.2127 0.1976 0.1909 0.1719 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60483367 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407457.38547788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.41127884 PAW double counting = 61699.96896384 -60079.62156107 entropy T*S EENTRO = -0.00034615 eigenvalues EBANDS = -2482.03984319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86345033 eV energy without entropy = -416.86310419 energy(sigma->0) = -416.86333495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11760 total energy-change (2. order) :-0.1727479E+00 (-0.1099276E-02) number of electron 674.0000011 magnetization 0.7178479 augmentation part 200.2247314 magnetization 0.8023109 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.003096 electrons x Angstroem Tr[quadrupol] -14253.917310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.209146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94346E-01 rms(broyden)= 0.94345E-01 rms(prec ) = 0.10086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4174 22.3898 2.6342 2.6342 2.3482 2.3482 1.6012 1.6012 1.3591 0.9707 0.9707 0.8019 0.8019 0.7470 0.7470 0.5410 0.5410 0.5453 0.5453 0.1068 0.3949 0.3261 0.3261 0.3087 0.3087 0.3009 0.3009 0.2637 0.2506 0.2127 0.2370 0.1976 0.1908 0.1719 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86152880 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407444.44200829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19897818 PAW double counting = 61688.69329578 -60068.21458479 entropy T*S EENTRO = -0.00100913 eigenvalues EBANDS = -2495.33110042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03619827 eV energy without entropy = -417.03518913 energy(sigma->0) = -417.03586189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4284340E-01 (-0.5176522E-03) number of electron 674.0000011 magnetization 0.7128152 augmentation part 200.2166988 magnetization 0.8475904 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000133 electrons x Angstroem Tr[quadrupol] -14253.731141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.008986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80040E-01 rms(broyden)= 0.80039E-01 rms(prec ) = 0.84599E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4114 22.6038 2.3476 2.3476 2.5991 2.5991 2.0095 1.4787 1.4787 0.9398 0.9398 0.8115 0.8115 0.7994 0.7994 0.5509 0.5509 0.6505 0.5665 0.5665 0.1068 0.3811 0.3601 0.3090 0.3090 0.3129 0.2942 0.2643 0.2495 0.2459 0.2127 0.1976 0.1909 0.1719 0.1670 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64339729 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407439.65973656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16685988 PAW double counting = 61676.18482098 -60055.51730574 entropy T*S EENTRO = -0.00009609 eigenvalues EBANDS = -2500.09568305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07904166 eV energy without entropy = -417.07894557 energy(sigma->0) = -417.07900963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11830 total energy-change (2. order) :-0.1054117E+00 (-0.1012486E-02) number of electron 674.0000011 magnetization 0.3918066 augmentation part 200.2049287 magnetization 0.5111216 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.002994 electrons x Angstroem Tr[quadrupol] -14253.483944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.202231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58220E-01 rms(broyden)= 0.58218E-01 rms(prec ) = 0.61956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4224 22.8102 2.8653 2.8653 2.3531 2.3531 2.4816 1.4351 1.4351 1.2689 0.8805 0.8805 0.7894 0.7894 0.7192 0.7192 0.5533 0.5533 0.5642 0.5642 0.4184 0.1068 0.3592 0.3592 0.3091 0.3091 0.3053 0.2915 0.2642 0.2497 0.2455 0.2127 0.1976 0.1908 0.1719 0.1686 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.45015167 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407433.44948197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09286364 PAW double counting = 61662.01471347 -60041.05771903 entropy T*S EENTRO = -0.00050501 eigenvalues EBANDS = -2506.43317771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18445333 eV energy without entropy = -417.18394831 energy(sigma->0) = -417.18428499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12534 total energy-change (2. order) :-0.9865631E-01 (-0.1706575E-02) number of electron 674.0000011 magnetization 0.1448168 augmentation part 200.1968432 magnetization 0.3152915 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.011202 electrons x Angstroem Tr[quadrupol] -14253.058383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.723282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66473E-01 rms(broyden)= 0.66471E-01 rms(prec ) = 0.77745E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4317 23.0205 3.8028 2.5566 2.5566 2.3548 2.3548 1.4318 1.4318 1.4412 0.9581 0.9581 0.7954 0.7954 0.7322 0.7322 0.5473 0.5473 0.5715 0.5715 0.5714 0.1068 0.3880 0.3587 0.3090 0.3090 0.3216 0.2989 0.2863 0.2644 0.2495 0.2437 0.2127 0.1976 0.1909 0.1719 0.1684 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.92909773 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407421.69149752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00864071 PAW double counting = 61652.35242278 -60031.14737758 entropy T*S EENTRO = -0.00005664 eigenvalues EBANDS = -2517.93304073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28310964 eV energy without entropy = -417.28305300 energy(sigma->0) = -417.28309076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12181 total energy-change (2. order) :-0.3812940E-01 (-0.1354504E-02) number of electron 674.0000011 magnetization -0.1864527 augmentation part 200.1957632 magnetization 0.0138247 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.026714 electrons x Angstroem Tr[quadrupol] -14252.618509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -1.565391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54879E-01 rms(broyden)= 0.54878E-01 rms(prec ) = 0.59582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4364 23.3791 4.5086 2.3565 2.3565 2.4328 2.4328 1.6082 1.4482 1.4482 0.9789 0.9789 0.8045 0.8045 0.7784 0.7784 0.5514 0.5514 0.5903 0.5903 0.5857 0.4398 0.1068 0.3712 0.3460 0.3090 0.3090 0.3075 0.2950 0.2712 0.2643 0.2501 0.2426 0.2127 0.1976 0.1909 0.1719 0.1683 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.08697172 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407409.09009264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94461537 PAW double counting = 61657.36331501 -60036.13128970 entropy T*S EENTRO = 0.00002958 eigenvalues EBANDS = -2529.69349000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32123904 eV energy without entropy = -417.32126862 energy(sigma->0) = -417.32124890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11573 total energy-change (2. order) :-0.9373020E-01 (-0.6681187E-03) number of electron 674.0000011 magnetization -0.6135722 augmentation part 200.2014086 magnetization -0.3854896 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.037545 electrons x Angstroem Tr[quadrupol] -14252.304789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction -2.088084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37227E-01 rms(broyden)= 0.37226E-01 rms(prec ) = 0.38270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4419 23.6871 4.7400 2.3601 2.3601 2.5915 2.5915 1.6339 1.4926 1.4926 0.8807 0.8807 0.8118 0.8118 0.7710 0.7710 0.7763 0.7763 0.5522 0.5522 0.5643 0.5643 0.1068 0.4014 0.3576 0.3576 0.3091 0.3091 0.3038 0.3002 0.2633 0.2633 0.2127 0.2498 0.2425 0.1976 0.1909 0.1719 0.1683 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.56425820 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407399.45519263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82171962 PAW double counting = 61659.30792198 -60038.11902368 entropy T*S EENTRO = 0.00029013 eigenvalues EBANDS = -2538.73364447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41496924 eV energy without entropy = -417.41525937 energy(sigma->0) = -417.41506595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11584 total energy-change (2. order) :-0.8104618E-01 (-0.4920447E-03) number of electron 674.0000011 magnetization -0.6640822 augmentation part 200.2022404 magnetization -0.4019721 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.050060 electrons x Angstroem Tr[quadrupol] -14252.143877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction -2.634742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47103E-01 rms(broyden)= 0.47103E-01 rms(prec ) = 0.48891E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 23.8662 6.2219 2.3596 2.3596 2.5751 2.5751 1.9572 1.4546 1.4546 0.9680 0.9680 0.9013 0.9013 0.7989 0.7989 0.7454 0.7454 0.5514 0.5514 0.5694 0.5429 0.5429 0.1068 0.3702 0.3702 0.3090 0.3090 0.3244 0.3060 0.2926 0.2643 0.2127 0.2563 0.2502 0.2422 0.1976 0.1909 0.1719 0.1683 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.01756800 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407394.70034345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74375386 PAW double counting = 61650.30121478 -60029.06676086 entropy T*S EENTRO = 0.00107930 eigenvalues EBANDS = -2542.99122867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49601541 eV energy without entropy = -417.49709472 energy(sigma->0) = -417.49637518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11559 total energy-change (2. order) :-0.5190541E-01 (-0.4030651E-03) number of electron 674.0000011 magnetization -0.5095718 augmentation part 200.2031923 magnetization -0.2720960 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.063805 electrons x Angstroem Tr[quadrupol] -14251.961590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000119 eV added-field ion interaction -3.167806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39790E-01 rms(broyden)= 0.39789E-01 rms(prec ) = 0.40811E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5035 23.8727 7.9654 2.5893 2.5893 2.3565 2.3565 2.2343 1.4078 1.4078 1.1167 1.1167 0.9039 0.9039 0.8034 0.8034 0.7472 0.7472 0.5519 0.5519 0.6482 0.5646 0.5646 0.1068 0.3942 0.3657 0.3492 0.3090 0.3090 0.3072 0.2999 0.2852 0.2642 0.2127 0.2507 0.2521 0.2420 0.1976 0.1909 0.1719 0.1683 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.48445809 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407389.66476686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68263562 PAW double counting = 61655.61292941 -60034.43297208 entropy T*S EENTRO = 0.00080575 eigenvalues EBANDS = -2547.42971237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54792083 eV energy without entropy = -417.54872657 energy(sigma->0) = -417.54818941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11253 total energy-change (2. order) :-0.9130108E-01 (-0.2138421E-03) number of electron 674.0000011 magnetization -0.3668121 augmentation part 200.2036318 magnetization -0.1805143 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.074643 electrons x Angstroem Tr[quadrupol] -14251.839820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction -3.483159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25217E-01 rms(broyden)= 0.25216E-01 rms(prec ) = 0.27789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5095 23.7576 8.9022 2.7346 2.7346 2.3550 2.3550 2.3094 1.4264 1.4264 1.1127 1.1127 0.9063 0.9063 0.8045 0.8045 0.7777 0.7777 0.7413 0.5522 0.5522 0.5771 0.5771 0.4308 0.1068 0.3634 0.3634 0.3090 0.3090 0.3217 0.3143 0.2952 0.2127 0.2686 0.2640 0.2497 0.2497 0.2408 0.1976 0.1909 0.1719 0.1683 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.16906130 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407386.17657039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57890634 PAW double counting = 61666.07324046 -60044.98644786 entropy T*S EENTRO = 0.00041135 eigenvalues EBANDS = -2550.49652474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63922191 eV energy without entropy = -417.63963326 energy(sigma->0) = -417.63935902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10666 total energy-change (2. order) :-0.6096978E-01 (-0.5754241E-04) number of electron 674.0000011 magnetization -0.3083991 augmentation part 200.2045154 magnetization -0.1720964 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.082184 electrons x Angstroem Tr[quadrupol] -14251.819462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000198 eV added-field ion interaction -3.589852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15580E-01 rms(broyden)= 0.15580E-01 rms(prec ) = 0.17182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5073 23.6541 9.5389 2.8174 2.8174 2.3548 2.3548 2.3217 1.4546 1.4546 1.0590 0.9319 0.9319 0.9574 0.9574 0.8030 0.8030 0.7575 0.7575 0.5523 0.5523 0.6048 0.6048 0.4900 0.4900 0.1068 0.3935 0.3630 0.3385 0.3090 0.3090 0.3056 0.2945 0.2644 0.2669 0.2127 0.2498 0.2422 0.2446 0.1976 0.1909 0.1719 0.1683 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.06233354 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407385.53079677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51797194 PAW double counting = 61669.58994108 -60048.54571001 entropy T*S EENTRO = 0.00013412 eigenvalues EBANDS = -2550.99276721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70019169 eV energy without entropy = -417.70032581 energy(sigma->0) = -417.70023639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10318 total energy-change (2. order) :-0.1385830E-01 (-0.1871339E-04) number of electron 674.0000011 magnetization -0.2802650 augmentation part 200.2045989 magnetization -0.1704207 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.087477 electrons x Angstroem Tr[quadrupol] -14251.840781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000224 eV added-field ion interaction -3.560052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12483E-01 rms(broyden)= 0.12482E-01 rms(prec ) = 0.13049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5206 23.5441 10.5270 2.8271 2.8271 2.3549 2.3549 2.2742 1.4068 1.4068 1.2148 1.2148 1.1483 1.1483 0.8052 0.8052 0.8313 0.8313 0.6990 0.6990 0.5522 0.5522 0.6114 0.5619 0.5619 0.1068 0.4006 0.3657 0.3617 0.3090 0.3090 0.3219 0.3062 0.2937 0.2127 0.2643 0.2643 0.2498 0.2453 0.2412 0.1976 0.1909 0.1719 0.1683 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.09210760 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407386.04384154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50961501 PAW double counting = 61669.05997736 -60048.01913324 entropy T*S EENTRO = 0.00002822 eigenvalues EBANDS = -2550.51150501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71404998 eV energy without entropy = -417.71407821 energy(sigma->0) = -417.71405939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10627 total energy-change (2. order) :-0.7437337E-02 (-0.1568099E-04) number of electron 674.0000011 magnetization -0.2167141 augmentation part 200.2035110 magnetization -0.1253323 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.094189 electrons x Angstroem Tr[quadrupol] -14251.871634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000260 eV added-field ion interaction -3.552203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11562E-01 rms(broyden)= 0.11562E-01 rms(prec ) = 0.12253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5735 23.2670 11.2988 2.4127 2.4127 2.7995 2.1678 2.1678 1.6186 1.6186 0.9860 0.9860 0.8314 0.8314 0.7323 0.7323 0.5113 0.5113 0.5392 0.5392 0.5644 0.5405 0.1348 0.3850 0.3658 0.3658 0.3390 0.1651 0.1688 0.1720 0.1909 0.1975 0.2121 0.3128 0.3069 0.2948 0.2413 0.2452 0.2496 0.2618 0.2641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.09992099 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407387.02154201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51057745 PAW double counting = 61667.22322418 -60046.16789237 entropy T*S EENTRO = -0.00006609 eigenvalues EBANDS = -2549.56441107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72148732 eV energy without entropy = -417.72142123 energy(sigma->0) = -417.72146529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10153 total energy-change (2. order) :-0.2655279E-02 (-0.8238379E-05) number of electron 674.0000011 magnetization -0.1857933 augmentation part 200.2025975 magnetization -0.1147312 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.098418 electrons x Angstroem Tr[quadrupol] -14251.901259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000283 eV added-field ion interaction -3.418027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88759E-02 rms(broyden)= 0.88757E-02 rms(prec ) = 0.95311E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5717 23.2886 11.6674 2.4219 2.4219 2.9069 2.3750 2.3750 1.6504 1.6504 1.0206 1.0206 0.8269 0.8269 0.7385 0.7385 0.5076 0.5076 0.5950 0.5950 0.5325 0.5325 0.1349 0.3940 0.3940 0.3623 0.3623 0.1651 0.1688 0.1720 0.1908 0.1975 0.2121 0.3246 0.3086 0.2950 0.2950 0.2411 0.2453 0.2496 0.2618 0.2635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.23407285 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407387.79733651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51422209 PAW double counting = 61666.15719703 -60045.09185141 entropy T*S EENTRO = -0.00009058 eigenvalues EBANDS = -2548.93905768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72414260 eV energy without entropy = -417.72405201 energy(sigma->0) = -417.72411240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8205 total energy-change (2. order) :-0.1516823E-02 (-0.4501963E-05) number of electron 674.0000011 magnetization -0.1387538 augmentation part 200.2033326 magnetization -0.0795240 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.101107 electrons x Angstroem Tr[quadrupol] -14251.926265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000299 eV added-field ion interaction -3.209771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73278E-02 rms(broyden)= 0.73277E-02 rms(prec ) = 0.75126E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5624 23.2038 11.9233 3.0814 2.4325 2.4325 2.4065 2.4065 1.6715 1.6715 1.0930 1.0930 0.8279 0.8279 0.7563 0.7563 0.4992 0.4992 0.6608 0.5436 0.5436 0.5617 0.5486 0.1290 0.3942 0.3681 0.3681 0.3467 0.3211 0.1652 0.1690 0.1719 0.1908 0.1975 0.2124 0.3074 0.2950 0.2817 0.2617 0.2635 0.2494 0.2449 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.44231325 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407388.20266209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51424267 PAW double counting = 61665.58088712 -60044.51912122 entropy T*S EENTRO = -0.00008154 eigenvalues EBANDS = -2548.73993923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72565942 eV energy without entropy = -417.72557788 energy(sigma->0) = -417.72563224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7462 total energy-change (2. order) :-0.3105330E-03 (-0.2454120E-05) number of electron 674.0000011 magnetization -0.0737535 augmentation part 200.2035942 magnetization -0.0278992 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.103433 electrons x Angstroem Tr[quadrupol] -14251.951727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000313 eV added-field ion interaction -2.974999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55498E-02 rms(broyden)= 0.55497E-02 rms(prec ) = 0.58035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5487 23.1149 12.0623 3.3326 2.4075 2.4075 2.3861 2.3861 1.6970 1.6970 1.1723 1.1723 0.8469 0.8469 0.7807 0.7807 0.7319 0.4998 0.4998 0.6231 0.5631 0.5379 0.5379 0.1264 0.4062 0.3715 0.3715 0.3520 0.1651 0.1687 0.1719 0.1908 0.1976 0.2126 0.3321 0.3143 0.3065 0.2933 0.2411 0.2447 0.2497 0.2691 0.2625 0.2625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.67707122 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407388.65444476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51567322 PAW double counting = 61665.39990321 -60044.34037837 entropy T*S EENTRO = -0.00009836 eigenvalues EBANDS = -2548.52239773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72596995 eV energy without entropy = -417.72587159 energy(sigma->0) = -417.72593717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7245 total energy-change (2. order) :-0.8457453E-04 (-0.2609355E-05) number of electron 674.0000011 magnetization -0.0472963 augmentation part 200.2033876 magnetization -0.0198945 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.106180 electrons x Angstroem Tr[quadrupol] -14252.000219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000330 eV added-field ion interaction -2.420410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32633E-02 rms(broyden)= 0.32631E-02 rms(prec ) = 0.37583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5423 23.0432 12.1170 3.6539 2.3846 2.3846 2.3886 2.3886 1.7523 1.7523 1.5861 0.9416 0.9416 0.8693 0.8693 0.7406 0.7406 0.7316 0.5120 0.5120 0.5508 0.5508 0.5387 0.4453 0.1173 0.3910 0.3910 0.3610 0.3610 0.3243 0.3067 0.2977 0.2977 0.1652 0.1686 0.1719 0.1908 0.1976 0.2125 0.2620 0.2642 0.2505 0.2475 0.2411 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.23164385 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407389.39261446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51851058 PAW double counting = 61665.27100785 -60044.21293543 entropy T*S EENTRO = -0.00011806 eigenvalues EBANDS = -2548.34025047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72605453 eV energy without entropy = -417.72593647 energy(sigma->0) = -417.72601518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6652 total energy-change (2. order) :-0.3107695E-03 (-0.1101559E-05) number of electron 674.0000011 magnetization -0.0273018 augmentation part 200.2029790 magnetization -0.0095010 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.107596 electrons x Angstroem Tr[quadrupol] -14252.047236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000339 eV added-field ion interaction -1.810630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24508E-02 rms(broyden)= 0.24505E-02 rms(prec ) = 0.28296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4942 17.6361 12.3249 3.9278 2.8137 2.8137 2.4780 2.1960 1.2967 1.2967 0.8609 0.8609 0.7719 0.7719 0.7558 0.7558 0.5296 0.5296 0.5912 0.5912 0.4961 0.4961 0.4266 0.3839 0.3658 0.3323 0.1621 0.1643 0.1700 0.1708 0.1915 0.1971 0.3058 0.2965 0.2945 0.2640 0.2567 0.2567 0.2414 0.2447 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.84141494 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407390.02515008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52058977 PAW double counting = 61665.05168695 -60043.99434516 entropy T*S EENTRO = -0.00013240 eigenvalues EBANDS = -2548.31913095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72636530 eV energy without entropy = -417.72623290 energy(sigma->0) = -417.72632117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6757 total energy-change (2. order) :-0.2841770E-03 (-0.9784756E-06) number of electron 674.0000011 magnetization -0.0345835 augmentation part 200.2024039 magnetization -0.0236289 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.110992 electrons x Angstroem Tr[quadrupol] -14251.838568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000360 eV added-field ion interaction -6.172849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35482E-02 rms(broyden)= 0.35480E-02 rms(prec ) = 0.47732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5029 18.4336 12.2478 4.1910 2.7697 2.7697 2.4265 2.4265 1.3405 1.3405 0.9095 0.9095 0.9470 0.7022 0.7022 0.8072 0.4923 0.4923 0.6406 0.5891 0.5891 0.6022 0.1154 0.4261 0.3866 0.3765 0.1652 0.1684 0.1718 0.1909 0.1970 0.3381 0.3381 0.3026 0.3026 0.2969 0.2671 0.2641 0.2409 0.2509 0.2446 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.47917394 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407390.60056289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52251449 PAW double counting = 61664.68119933 -60043.62084536 entropy T*S EENTRO = -0.00015171 eigenvalues EBANDS = -2543.38667890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72664947 eV energy without entropy = -417.72649776 energy(sigma->0) = -417.72659890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6391 total energy-change (2. order) :-0.4796992E-03 (-0.3758501E-06) number of electron 674.0000011 magnetization -0.0212624 augmentation part 200.2024539 magnetization -0.0097437 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.113328 electrons x Angstroem Tr[quadrupol] -14251.738398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000376 eV added-field ion interaction -8.331536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35330E-02 rms(broyden)= 0.35329E-02 rms(prec ) = 0.46587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4917 18.4042 12.3019 4.3741 2.8297 2.8297 2.4930 2.3395 1.3608 1.3608 1.3253 0.8611 0.8611 0.6976 0.6976 0.7680 0.7209 0.5066 0.5066 0.6108 0.5897 0.5897 0.4372 0.1244 0.4056 0.3879 0.3651 0.1652 0.1684 0.1718 0.1969 0.1909 0.3339 0.3188 0.2978 0.2978 0.2744 0.2341 0.2634 0.2569 0.2493 0.2446 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.32047162 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407390.77898926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52250772 PAW double counting = 61664.53794844 -60043.47807062 entropy T*S EENTRO = -0.00013933 eigenvalues EBANDS = -2541.04955936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72712917 eV energy without entropy = -417.72698984 energy(sigma->0) = -417.72708273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6419 total energy-change (2. order) :-0.2955054E-03 (-0.3433502E-06) number of electron 674.0000011 magnetization -0.0172074 augmentation part 200.2025139 magnetization -0.0095867 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.113979 electrons x Angstroem Tr[quadrupol] -14251.709664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000380 eV added-field ion interaction -9.059542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16956E-02 rms(broyden)= 0.16953E-02 rms(prec ) = 0.19076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4783 18.5897 12.2947 4.3824 2.8296 2.8296 2.5026 2.2769 1.5232 1.2932 1.2932 0.9932 0.9932 0.7373 0.7373 0.7638 0.7133 0.5106 0.5106 0.6045 0.6045 0.5297 0.5297 0.0812 0.4371 0.3899 0.3764 0.3573 0.3376 0.1653 0.1684 0.1718 0.1908 0.1964 0.2104 0.3179 0.2976 0.2976 0.2715 0.2636 0.2587 0.2407 0.2448 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.59246136 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407390.98176345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52293610 PAW double counting = 61664.66054215 -60043.60187959 entropy T*S EENTRO = -0.00015119 eigenvalues EBANDS = -2540.11827167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72742468 eV energy without entropy = -417.72727349 energy(sigma->0) = -417.72737428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6343 total energy-change (2. order) :-0.3228086E-03 (-0.3314141E-06) number of electron 674.0000011 magnetization -0.0141230 augmentation part 200.2026398 magnetization -0.0074232 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.113732 electrons x Angstroem Tr[quadrupol] -14251.694671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000378 eV added-field ion interaction -9.379264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14174E-02 rms(broyden)= 0.14170E-02 rms(prec ) = 0.17725E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4613 18.6391 12.2861 4.4036 2.8299 2.8299 2.4826 2.2779 1.5853 1.3518 1.3518 0.9644 0.9644 0.7242 0.7242 0.8010 0.8010 0.5211 0.5211 0.6842 0.6112 0.5348 0.5348 0.0743 0.4563 0.3956 0.3898 0.3648 0.1652 0.1684 0.1718 0.1908 0.1977 0.2010 0.3423 0.3322 0.3098 0.2992 0.2945 0.2722 0.2639 0.2408 0.2448 0.2487 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.27274088 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407391.06440170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52278799 PAW double counting = 61664.81601564 -60043.75895447 entropy T*S EENTRO = -0.00013966 eigenvalues EBANDS = -2539.71449780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72774749 eV energy without entropy = -417.72760783 energy(sigma->0) = -417.72770094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4550 total energy-change (2. order) :-0.2658988E-03 (-0.1076196E-06) number of electron 674.0000011 magnetization -0.0132554 augmentation part 200.2026393 magnetization -0.0073472 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.113810 electrons x Angstroem Tr[quadrupol] -14251.694835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000379 eV added-field ion interaction -9.385680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12463E-02 rms(broyden)= 0.12461E-02 rms(prec ) = 0.16333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1957 11.7540 5.5912 4.7333 2.3217 2.3217 2.3011 2.3011 1.9429 1.1035 0.9229 0.7946 0.7946 0.8489 0.8489 0.7897 0.4967 0.4967 0.6666 0.6666 0.5784 0.0629 0.4906 0.4906 0.4155 0.3781 0.1649 0.1719 0.1683 0.3428 0.1900 0.1977 0.3255 0.3189 0.2971 0.2946 0.2637 0.2409 0.2480 0.2480 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.26632440 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407391.15642551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52292090 PAW double counting = 61664.92385331 -60043.86796495 entropy T*S EENTRO = -0.00014697 eigenvalues EBANDS = -2539.61527620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72801339 eV energy without entropy = -417.72786642 energy(sigma->0) = -417.72796440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4336 total energy-change (2. order) :-0.3052032E-03 (-0.9854251E-07) number of electron 674.0000011 magnetization -0.0147451 augmentation part 200.2025703 magnetization -0.0095184 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.113831 electrons x Angstroem Tr[quadrupol] -14251.711803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000379 eV added-field ion interaction -9.047732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10974E-02 rms(broyden)= 0.10971E-02 rms(prec ) = 0.13762E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1955 11.7840 5.0276 5.0276 2.3126 2.3126 2.5406 2.3946 2.2798 1.3209 0.8928 0.8928 0.9166 0.7861 0.7861 0.8319 0.4963 0.4963 0.6680 0.6680 0.5950 0.0628 0.5095 0.4976 0.4117 0.4117 0.3747 0.3434 0.1649 0.1719 0.1683 0.1900 0.1977 0.3249 0.3208 0.2973 0.2941 0.2637 0.2409 0.2482 0.2482 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.60427191 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407391.27890547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52310764 PAW double counting = 61664.86959542 -60043.81382250 entropy T*S EENTRO = -0.00014625 eigenvalues EBANDS = -2539.83112096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72831859 eV energy without entropy = -417.72817234 energy(sigma->0) = -417.72826984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4092 total energy-change (2. order) :-0.3136032E-03 (-0.9745691E-07) number of electron 674.0000011 magnetization -0.0096043 augmentation part 200.2025489 magnetization -0.0042861 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.113625 electrons x Angstroem Tr[quadrupol] -14251.744198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000378 eV added-field ion interaction -8.353378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90584E-03 rms(broyden)= 0.90555E-03 rms(prec ) = 0.10374E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2206 11.7757 5.5215 5.5215 3.3519 2.1999 2.1999 2.2832 2.2832 1.4383 0.9910 0.9325 0.9325 0.7795 0.7795 0.7906 0.7906 0.4956 0.4956 0.6357 0.6357 0.5868 0.0600 0.4908 0.4652 0.4161 0.3867 0.3606 0.3394 0.1649 0.1719 0.1683 0.1902 0.1988 0.3209 0.2976 0.2944 0.2725 0.2635 0.2409 0.2477 0.2477 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.29862798 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407391.35879150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52302144 PAW double counting = 61664.81975095 -60043.76402644 entropy T*S EENTRO = -0.00014690 eigenvalues EBANDS = -2540.44576933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72863219 eV energy without entropy = -417.72848529 energy(sigma->0) = -417.72858323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4906 total energy-change (2. order) :-0.2915409E-03 (-0.1467899E-06) number of electron 674.0000011 magnetization -0.0105006 augmentation part 200.2024488 magnetization -0.0068872 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.113593 electrons x Angstroem Tr[quadrupol] -14251.777258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000377 eV added-field ion interaction -7.673154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62325E-03 rms(broyden)= 0.62283E-03 rms(prec ) = 0.69330E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2421 11.8827 5.9904 5.9904 3.6476 2.1936 2.1936 2.3107 2.3107 1.5331 1.0867 0.9272 0.9272 0.9236 0.7726 0.7726 0.7845 0.5026 0.5026 0.6661 0.6661 0.5903 0.0596 0.4920 0.4796 0.4391 0.4096 0.3843 0.1650 0.1719 0.1683 0.1900 0.1943 0.3414 0.3346 0.3158 0.2979 0.2928 0.2637 0.2409 0.2475 0.2475 0.2444 0.2556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.97885168 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407391.46906651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52316068 PAW double counting = 61664.78602723 -60043.73009346 entropy T*S EENTRO = -0.00015097 eigenvalues EBANDS = -2541.01635400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72892373 eV energy without entropy = -417.72877276 energy(sigma->0) = -417.72887341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4030 total energy-change (2. order) :-0.2227324E-03 (-0.1018654E-06) number of electron 674.0000011 magnetization -0.0098079 augmentation part 200.2024518 magnetization -0.0062548 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.113229 electrons x Angstroem Tr[quadrupol] -14251.826269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000375 eV added-field ion interaction -6.635099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67292E-03 rms(broyden)= 0.67253E-03 rms(prec ) = 0.80625E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2545 11.9818 6.3407 6.3407 3.6950 2.1493 2.1493 2.3881 2.3881 1.6454 1.2414 0.9824 0.9047 0.9047 0.7772 0.7772 0.7986 0.5042 0.5042 0.6852 0.6852 0.6361 0.5664 0.0574 0.4958 0.4647 0.4092 0.4092 0.3746 0.3402 0.1650 0.1719 0.1683 0.1898 0.1927 0.3203 0.3077 0.2969 0.2908 0.2636 0.2549 0.2409 0.2473 0.2473 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.01690931 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407391.50686375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52302394 PAW double counting = 61664.71763335 -60043.66149706 entropy T*S EENTRO = -0.00014623 eigenvalues EBANDS = -2542.01690764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72914647 eV energy without entropy = -417.72900024 energy(sigma->0) = -417.72909772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3428 total energy-change (2. order) :-0.8709480E-04 (-0.4763964E-07) number of electron 674.0000011 magnetization -0.0068534 augmentation part 200.2024413 magnetization -0.0036660 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.113087 electrons x Angstroem Tr[quadrupol] -14251.858337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000374 eV added-field ion interaction -5.951930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46156E-03 rms(broyden)= 0.46100E-03 rms(prec ) = 0.48207E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2099 12.0536 6.5762 3.8502 3.8502 2.1458 2.1380 1.7918 1.0029 1.0029 1.0108 1.0108 0.9200 0.9200 0.8141 0.6429 0.6429 0.6412 0.6412 0.0595 0.5925 0.5201 0.5201 0.4368 0.4125 0.3751 0.1649 0.1682 0.1909 0.1909 0.3431 0.3308 0.3098 0.3098 0.2907 0.2798 0.2387 0.2635 0.2532 0.2458 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.70007923 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407391.51324475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52296077 PAW double counting = 61664.68979885 -60043.63351013 entropy T*S EENTRO = -0.00014779 eigenvalues EBANDS = -2542.69387135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72923356 eV energy without entropy = -417.72908577 energy(sigma->0) = -417.72918430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3677 total energy-change (2. order) :-0.8339960E-04 (-0.5980911E-07) number of electron 674.0000011 magnetization -0.0074758 augmentation part 200.2023969 magnetization -0.0052545 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.112967 electrons x Angstroem Tr[quadrupol] -14251.873926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction -5.608571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30532E-03 rms(broyden)= 0.30447E-03 rms(prec ) = 0.31661E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2338 12.1089 6.7395 5.1982 3.6573 2.3177 2.1091 1.7898 0.9336 0.9336 1.1325 1.0437 1.0437 0.9052 0.6719 0.6719 0.8098 0.6542 0.6542 0.6339 0.6022 0.0569 0.5194 0.4642 0.4132 0.3923 0.3688 0.1650 0.1682 0.1903 0.1910 0.3285 0.3285 0.3090 0.2945 0.2805 0.2373 0.2638 0.2612 0.2552 0.2431 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.04343851 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407391.52886606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52297373 PAW double counting = 61664.69790408 -60043.64141046 entropy T*S EENTRO = -0.00014845 eigenvalues EBANDS = -2543.02190993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72931696 eV energy without entropy = -417.72916851 energy(sigma->0) = -417.72926748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3130 total energy-change (2. order) :-0.4366724E-04 (-0.3053475E-07) number of electron 674.0000011 magnetization -0.0052750 augmentation part 200.2024078 magnetization -0.0029872 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.112806 electrons x Angstroem Tr[quadrupol] -14251.889638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000372 eV added-field ion interaction -5.263999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30164E-03 rms(broyden)= 0.30079E-03 rms(prec ) = 0.31568E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2460 12.1083 8.2247 4.7360 3.3183 2.2771 2.2771 1.7889 1.0296 1.0296 1.3886 1.0737 1.0737 0.6785 0.6785 0.8708 0.8225 0.6678 0.6678 0.6469 0.0577 0.5849 0.5414 0.5175 0.4160 0.4124 0.3806 0.1649 0.1682 0.3545 0.3393 0.1897 0.1911 0.2167 0.3121 0.3032 0.2922 0.2782 0.2536 0.2414 0.2465 0.2465 0.2634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.38801186 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407391.51411633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52285336 PAW double counting = 61664.69625201 -60043.63967768 entropy T*S EENTRO = -0.00014829 eigenvalues EBANDS = -2543.38123718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72936063 eV energy without entropy = -417.72921234 energy(sigma->0) = -417.72931120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3526 total energy-change (2. order) :-0.2791997E-04 (-0.5351428E-07) number of electron 674.0000011 magnetization -0.0041566 augmentation part 200.2024052 magnetization -0.0025705 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.112694 electrons x Angstroem Tr[quadrupol] -14251.922798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000372 eV added-field ion interaction -4.586298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22802E-03 rms(broyden)= 0.22689E-03 rms(prec ) = 0.26598E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2363 12.1029 8.6133 4.5411 3.1355 2.3149 2.3149 1.8030 1.5362 1.1055 1.1055 1.0842 1.0842 0.8435 0.8435 0.6601 0.6601 0.6798 0.6798 0.6565 0.6362 0.5894 0.0580 0.5079 0.4530 0.4112 0.3693 0.3898 0.1649 0.1681 0.1919 0.1919 0.1901 0.3387 0.3205 0.3076 0.2989 0.2829 0.2785 0.2633 0.2394 0.2540 0.2459 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.06571326 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407391.51599780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52283672 PAW double counting = 61664.71708498 -60043.66048327 entropy T*S EENTRO = -0.00014872 eigenvalues EBANDS = -2544.05709534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72938855 eV energy without entropy = -417.72923983 energy(sigma->0) = -417.72933897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2803 total energy-change (2. order) :-0.9274961E-05 (-0.1986606E-07) number of electron 674.0000011 magnetization -0.0041566 augmentation part 200.2024052 magnetization -0.0025705 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.112663 electrons x Angstroem Tr[quadrupol] -14251.956168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000371 eV added-field ion interaction -3.912752 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.73925989 Ewald energy TEWEN = 357490.24806830 -Hartree energ DENC = -407391.50913644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52280729 PAW double counting = 61664.72972090 -60043.67306997 entropy T*S EENTRO = -0.00014949 eigenvalues EBANDS = -2544.73753162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72939782 eV energy without entropy = -417.72924833 energy(sigma->0) = -417.72934799 -------------------------------------------------------------------------------------------------------- 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 -73.8533 2 -73.8535 3 -73.8504 4 -73.8505 5 -73.8397 6 -73.8278 7 -73.8363 8 -73.8456 9 -73.8540 10 -73.8466 11 -73.8583 12 -73.8302 13 -73.8523 14 -73.8524 15 -73.8575 16 -73.8487 17 -74.3789 18 -74.3811 19 -74.3668 20 -74.3519 21 -74.3790 22 -74.3718 23 -74.3609 24 -74.3777 25 -74.3459 26 -74.3693 27 -74.3650 28 -74.3708 29 -74.3849 30 -74.3774 31 -74.3719 32 -74.3451 33 -74.3656 34 -74.3503 35 -74.3710 36 -74.3748 37 -74.3697 38 -74.3656 39 -74.3697 40 -74.3718 41 -74.3478 42 -74.3556 43 -74.3513 44 -74.3481 45 -74.3425 46 -74.3645 47 -74.3969 48 -74.3617 49 -73.8341 50 -73.8608 51 -73.8348 52 -73.8694 53 -74.2034 54 -73.8373 55 -73.8460 56 -73.8663 57 -73.8720 58 -73.8557 59 -73.8584 60 -73.8525 61 -73.8711 62 -73.8453 63 -73.8334 64 -73.8722 65 -40.5535 66 -39.8243 67 -39.4499 68 -40.6710 69 -77.1366 70 -77.0527 71 -77.0063 72 -76.1292 73 -95.1786 E-fermi : -0.1935 XC(G=0): -5.1016 alpha+bet : -5.3896 Fermi energy: -0.1934712024 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.7224 1.00000 2 -21.5792 1.00000 3 -21.2631 1.00000 4 -20.7266 1.00000 5 -12.7190 1.00000 6 -9.8085 1.00000 7 -9.7147 1.00000 8 -9.4040 1.00000 9 -8.4485 1.00000 10 -7.9798 1.00000 11 -7.9708 1.00000 12 -7.9676 1.00000 13 -7.9664 1.00000 14 -7.9631 1.00000 15 -7.9601 1.00000 16 -7.8236 1.00000 17 -7.3244 1.00000 18 -7.2780 1.00000 19 -7.2402 1.00000 20 -7.0419 1.00000 21 -7.0351 1.00000 22 -7.0319 1.00000 23 -6.9390 1.00000 24 -6.8935 1.00000 25 -6.8917 1.00000 26 -6.8894 1.00000 27 -6.8736 1.00000 28 -6.8712 1.00000 29 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.87265 E6 (eV) : -20.0346 E8 (eV) : -17.8380 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65238 1353.65238 1353.65238 Ewald 392976.34958392729.74703************ -248.10574 -170.13444 153.05212 Hartree403263.85975403041.34324************ -208.42263 -133.21564 109.18439 E(xc) -2991.87894 -2991.83035 -3010.22793 -0.15676 -0.23336 0.15322 Local ************************814971.79371 455.18708 304.77496 -255.11990 n-local 306.22971 303.14831 247.75979 0.33268 1.28106 1.73944 augment 3337.80180 3338.73321 3447.70091 -0.06685 -0.71552 -0.66516 Kinetic 9874.94650 9867.01596 10147.19311 1.22761 -1.18831 -7.48271 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.84244 -39.78662 -26.92973 0.02649 0.01702 -0.01175 ------------------------------------------------------------------------------------- Total -66.99840 -64.72727 1.08661 0.02188 0.58577 0.84966 in kB -34.70899 -33.53242 0.56293 0.01134 0.30346 0.44017 external pressure = -22.56 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.245E+00 -.376E+00 0.288E+04 0.234E+00 0.368E+00 -.288E+04 0.874E-02 0.825E-02 -.110E+01 0.590E-03 -.300E-03 0.133E-03 0.594E-01 0.129E+00 0.288E+04 -.677E-01 -.115E+00 -.288E+04 0.124E-01 -.726E-02 -.103E+01 0.163E-03 0.220E-03 0.130E-04 0.779E+00 -.439E+00 0.288E+04 -.758E+00 0.425E+00 -.288E+04 -.186E-01 0.170E-01 -.106E+01 0.150E-03 -.736E-04 -.280E-03 0.947E+00 0.612E+00 0.288E+04 -.949E+00 -.582E+00 -.288E+04 0.149E-02 -.300E-01 -.107E+01 -.475E-03 0.549E-03 0.166E-03 -.581E+00 -.421E+00 0.288E+04 0.550E+00 0.397E+00 -.288E+04 0.293E-01 0.267E-01 -.108E+01 0.614E-05 -.867E-04 0.470E-03 0.279E+00 0.180E+01 0.288E+04 -.273E+00 -.172E+01 -.288E+04 -.488E-02 -.713E-01 -.108E+01 -.683E-04 0.930E-04 0.567E-03 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-.183E+02 0.163E-04 -.668E-04 -.502E-03 ----------------------------------------------------------------------------------------------- -.345E+02 -.925E+01 0.300E+02 0.767E-12 -.355E-13 -.500E-11 0.345E+02 0.925E+01 -.301E+02 0.168E-03 -.527E-03 0.940E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.95831 6.34496 0.06012 -0.002066 0.000347 -0.050618 9.57295 8.74628 0.06008 0.004287 0.007185 -0.054391 8.18769 6.34529 0.06340 0.002840 0.003360 -0.019047 6.80153 8.74641 0.06332 -0.001329 0.000889 -0.016743 12.34339 3.94422 0.06013 -0.001747 0.002406 -0.051213 10.95869 1.54556 0.05932 0.000679 0.006684 -0.049110 9.57403 3.94445 0.06052 0.002083 0.004464 -0.040483 2.64272 1.54472 0.05850 0.000077 0.008997 -0.069893 15.11607 8.74639 0.06334 0.005608 0.002866 -0.012678 13.72924 6.34523 0.06246 -0.001057 0.006571 -0.035436 12.34365 8.74561 0.06233 -0.002739 0.005830 -0.036887 5.41543 6.34540 0.06142 0.003900 0.001475 -0.024489 8.18760 1.54462 0.06037 0.002999 0.006497 -0.043369 6.80181 3.94442 0.06375 0.003623 0.006803 -0.012997 5.41468 1.54416 0.06269 0.001218 0.002375 -0.035063 4.02854 3.94376 0.06261 0.004238 0.001087 -0.033011 12.34418 7.14469 2.35193 -0.000392 -0.007315 -0.028220 10.95826 4.74327 2.35190 -0.005511 -0.008015 -0.022929 9.57166 7.14699 2.35104 -0.009317 -0.001722 -0.022244 13.73352 4.74495 2.35152 -0.011798 -0.008298 -0.056308 10.95785 9.54458 2.35325 -0.000791 -0.004212 -0.017781 4.03145 2.34447 2.35298 -0.003764 -0.008938 -0.036526 8.18760 9.54514 2.34888 -0.000746 -0.000904 -0.039200 12.34533 2.34287 2.34986 -0.005922 -0.014669 -0.032900 8.18188 4.74621 2.35727 -0.004657 0.006200 -0.000132 6.79706 7.14062 2.35987 -0.009407 -0.002768 0.025726 5.41426 4.74548 2.35977 0.004687 -0.004938 -0.016509 15.11870 7.14098 2.35769 0.009065 0.002476 0.001642 9.57170 2.34409 2.35241 0.002743 -0.009354 -0.026682 13.72890 9.54327 2.35205 -0.000928 -0.008496 -0.020568 6.79815 2.34454 2.35397 0.000948 -0.006576 -0.019355 16.50211 9.53887 2.35627 0.000741 -0.035365 0.014432 5.41821 3.13893 4.61245 0.008086 -0.020314 0.004062 4.02860 5.53735 4.60987 -0.023060 -0.009357 0.023815 2.64055 3.13764 4.59750 -0.047378 -0.019499 -0.005669 12.34030 5.53271 4.59742 -0.017645 -0.005158 0.021775 6.80258 0.73916 4.60209 0.007805 0.004629 0.050610 10.95515 7.93508 4.60200 0.000645 -0.008135 0.042034 4.02601 0.73725 4.60007 -0.003075 -0.000564 0.042404 13.72756 7.94013 4.60172 0.001216 0.010464 0.050328 9.57018 5.53255 4.60360 -0.010872 0.001699 0.064804 8.18701 3.14154 4.60624 0.022979 -0.004454 0.042589 6.79367 5.54109 4.62675 -0.002216 0.000619 0.091083 10.95471 3.13606 4.60616 -0.011077 0.003043 0.065385 8.18508 7.93859 4.60220 0.009300 -0.007546 0.072722 1.25231 0.73729 4.59840 -0.006715 -0.010781 0.039037 5.41463 7.92272 4.62948 -0.002774 -0.047415 0.170842 9.57280 0.74040 4.59783 0.009296 -0.014996 0.049467 6.81193 3.90940 6.91250 -0.013584 -0.041132 -0.036338 5.41157 1.52004 6.89995 0.012627 0.002486 0.019104 4.01164 3.90280 6.88335 -0.033410 -0.071171 -0.108613 8.18351 1.52594 6.90965 -0.006328 0.001953 0.008396 5.39723 6.31894 6.94310 -0.015313 -0.119580 -0.031351 15.10226 8.74635 6.89366 0.002379 -0.004517 0.034280 13.69999 6.33359 6.88210 -0.022591 -0.013512 -0.041649 12.33545 8.73175 6.90062 -0.001175 0.016244 0.001283 2.63858 1.52431 6.89925 -0.002768 -0.004879 0.013215 12.33552 3.92493 6.90056 -0.014538 -0.002380 0.023451 10.95628 1.52852 6.90402 -0.016683 0.009736 0.008290 9.57271 3.92339 6.92781 0.001279 0.023193 -0.008215 9.56946 8.72729 6.90090 -0.010826 -0.006030 -0.002482 8.20222 6.32895 6.91232 -0.040007 -0.042156 0.064003 6.80788 8.73936 6.90045 -0.007487 -0.017090 0.031150 10.95413 6.32714 6.90386 -0.022387 -0.008484 0.004656 8.79328 3.24331 9.25236 0.084893 -0.302955 -1.329827 8.33840 5.59298 9.05414 0.141223 0.429820 0.498661 5.66217 5.14860 9.42443 -0.056649 -0.295102 0.099982 5.45541 6.68172 9.45614 -0.098944 0.361605 0.282116 8.38097 5.71055 10.08831 -0.021270 0.145301 -0.957421 5.03392 5.87688 9.10676 0.074952 0.663022 -0.256667 8.87309 3.26942 10.22184 -0.583748 0.298709 1.054320 6.45636 4.14834 10.24177 0.784534 -0.416172 -0.038936 7.82669 4.39284 10.78906 -0.056261 -0.434080 0.726280 ----------------------------------------------------------------------------------- total drift: 0.000217 -0.000382 -0.002595 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.6020526476 eV energy without entropy= -455.6019031553 energy(sigma->0) = -455.60200282 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.203 7.792 2 0.375 0.215 7.202 7.792 3 0.375 0.214 7.203 7.792 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.204 7.793 6 0.375 0.213 7.205 7.794 7 0.375 0.214 7.204 7.793 8 0.375 0.214 7.204 7.793 9 0.375 0.214 7.202 7.792 10 0.375 0.214 7.203 7.792 11 0.376 0.215 7.202 7.792 12 0.376 0.213 7.203 7.792 13 0.375 0.214 7.203 7.792 14 0.375 0.214 7.202 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.366 0.275 7.197 7.838 18 0.366 0.274 7.196 7.836 19 0.366 0.274 7.198 7.838 20 0.365 0.274 7.201 7.841 21 0.366 0.275 7.197 7.839 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.199 7.839 24 0.366 0.274 7.196 7.837 25 0.365 0.273 7.201 7.839 26 0.366 0.274 7.197 7.836 27 0.366 0.274 7.198 7.838 28 0.366 0.274 7.197 7.837 29 0.366 0.274 7.195 7.835 30 0.366 0.275 7.197 7.838 31 0.366 0.274 7.198 7.838 32 0.365 0.273 7.201 7.839 33 0.366 0.274 7.198 7.838 34 0.366 0.274 7.200 7.841 35 0.366 0.274 7.198 7.839 36 0.366 0.275 7.198 7.838 37 0.366 0.273 7.198 7.837 38 0.365 0.273 7.198 7.837 39 0.366 0.273 7.198 7.837 40 0.366 0.274 7.198 7.838 41 0.365 0.272 7.201 7.838 42 0.365 0.273 7.199 7.837 43 0.366 0.273 7.198 7.837 44 0.366 0.273 7.201 7.839 45 0.366 0.273 7.202 7.840 46 0.366 0.273 7.198 7.838 47 0.367 0.275 7.191 7.833 48 0.366 0.273 7.199 7.838 49 0.372 0.214 7.217 7.803 50 0.376 0.215 7.202 7.794 51 0.374 0.212 7.217 7.802 52 0.377 0.218 7.202 7.797 53 0.357 0.241 7.167 7.766 54 0.375 0.214 7.209 7.798 55 0.374 0.212 7.212 7.798 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.201 7.793 58 0.376 0.215 7.203 7.793 59 0.376 0.215 7.202 7.793 60 0.378 0.220 7.209 7.807 61 0.376 0.216 7.200 7.793 62 0.380 0.221 7.215 7.817 63 0.375 0.213 7.208 7.796 64 0.376 0.216 7.201 7.793 65 1.170 0.674 0.359 2.203 66 1.087 0.601 0.300 1.988 67 1.135 0.778 0.349 2.261 68 1.180 0.636 0.357 2.173 69 0.151 0.632 0.000 0.783 70 0.148 0.638 0.000 0.786 71 0.151 0.633 0.000 0.784 72 0.152 0.629 0.000 0.782 73 0.517 0.674 0.099 1.290 -------------------------------------------------- tot 29.39 21.56 462.32 513.28 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): 5860.719 User time (sec): 4780.776 System time (sec): 1079.942 Elapsed time (sec): 5871.888 Maximum memory used (kb): 218752. Average memory used (kb): N/A Minor page faults: 171935 Major page faults: 5 Voluntary context switches: 3557