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 18:47:30 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.658 0.661 0.002- 3 2.77 7 2.77 10 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80 18 2.80 2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.79 19 2.80 21 2.80 3 0.408 0.661 0.002- 1 2.77 2 2.77 14 2.77 12 2.77 7 2.77 4 2.77 19 2.79 25 2.80 26 2.80 4 0.158 0.911 0.002- 8 2.77 2 2.77 9 2.77 6 2.77 12 2.77 3 2.77 23 2.79 32 2.80 26 2.81 5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 24 2.80 18 2.80 20 2.80 6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.80 29 2.80 32 2.81 7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.80 29 2.80 25 2.81 8 0.158 0.161 0.002- 16 2.77 4 2.77 6 2.77 5 2.77 2 2.77 15 2.77 24 2.80 23 2.80 22 2.80 9 0.908 0.911 0.002- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 30 2.79 32 2.80 28 2.80 10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 9 2.77 16 2.77 12 2.77 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 2.80 21 2.80 12 0.158 0.661 0.002- 3 2.77 4 2.77 14 2.77 9 2.77 10 2.77 16 2.77 28 2.80 26 2.80 27 2.80 13 0.658 0.161 0.002- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.80 30 2.80 31 2.80 14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.80 25 2.80 27 2.80 15 0.408 0.161 0.002- 2 2.77 16 2.77 11 2.77 8 2.77 14 2.77 13 2.77 22 2.79 31 2.80 21 2.80 16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 10 2.77 14 2.77 12 2.77 20 2.79 22 2.80 27 2.80 17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.76 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77 28 2.78 10 2.79 11 2.80 1 2.80 18 0.741 0.494 0.081- 36 2.75 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 19 2.78 20 2.78 25 2.78 7 2.80 5 2.80 1 2.80 19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 41 2.77 25 2.77 26 2.77 18 2.78 3 2.79 2 2.80 1 2.80 20 0.992 0.494 0.081- 36 2.76 35 2.76 34 2.76 27 2.77 28 2.77 22 2.77 17 2.77 24 2.77 18 2.78 16 2.79 10 2.79 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 31 2.77 17 2.77 11 2.80 15 2.80 2 2.80 22 0.242 0.244 0.081- 35 2.76 39 2.76 31 2.77 33 2.77 27 2.77 21 2.77 20 2.77 23 2.77 24 2.77 15 2.79 16 2.80 8 2.80 23 0.241 0.994 0.081- 39 2.76 46 2.76 19 2.77 45 2.77 21 2.77 24 2.77 32 2.77 22 2.77 26 2.78 4 2.79 2 2.79 8 2.80 24 0.992 0.244 0.081- 35 2.76 46 2.76 44 2.77 23 2.77 18 2.77 22 2.77 29 2.77 20 2.77 32 2.78 6 2.80 8 2.80 5 2.80 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 2.80 3 2.80 7 2.81 26 0.241 0.744 0.081- 45 2.76 28 2.76 27 2.76 25 2.77 32 2.77 47 2.77 43 2.77 19 2.77 23 2.78 12 2.80 3 2.80 4 2.81 27 0.241 0.494 0.081- 34 2.76 26 2.76 28 2.77 33 2.77 25 2.77 20 2.77 22 2.77 31 2.77 43 2.77 14 2.80 16 2.80 12 2.80 28 0.992 0.744 0.081- 40 2.76 34 2.76 26 2.76 27 2.77 32 2.77 20 2.77 47 2.77 17 2.78 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 24 2.77 31 2.77 30 2.77 25 2.78 32 2.78 13 2.80 7 2.80 6 2.80 30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77 28 2.78 9 2.79 11 2.79 13 2.80 31 0.491 0.244 0.081- 33 2.76 37 2.76 42 2.76 22 2.77 27 2.77 21 2.77 25 2.77 29 2.77 30 2.77 14 2.80 15 2.80 13 2.80 32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.78 29 2.78 47 2.79 9 2.80 4 2.80 6 2.81 33 0.325 0.327 0.159- 31 2.76 27 2.77 22 2.77 43 2.77 42 2.77 37 2.77 34 2.77 51 2.77 39 2.78 35 2.78 49 2.80 50 2.80 34 0.075 0.577 0.159- 27 2.76 47 2.76 20 2.76 28 2.76 43 2.77 35 2.77 33 2.77 36 2.77 40 2.77 55 2.79 51 2.80 53 2.82 35 0.075 0.327 0.158- 24 2.76 22 2.76 20 2.76 36 2.77 51 2.77 39 2.77 44 2.77 34 2.77 46 2.77 33 2.78 58 2.80 57 2.81 36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.76 35 2.77 44 2.77 41 2.77 38 2.77 55 2.77 34 2.77 40 2.78 64 2.80 58 2.81 37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 48 2.77 33 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.80 38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 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- 28 2.76 17 2.76 30 2.76 37 2.77 38 2.77 48 2.77 47 2.77 34 2.77 36 2.78 55 2.79 54 2.79 56 2.80 41 0.575 0.576 0.159- 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 64 2.80 62 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 2.78 49 2.79 52 2.81 60 2.81 43 0.324 0.577 0.159- 47 2.75 34 2.77 33 2.77 27 2.77 45 2.77 26 2.77 42 2.78 41 2.78 25 2.78 62 2.80 49 2.81 53 2.81 44 0.825 0.327 0.159- 29 2.76 48 2.77 42 2.77 41 2.77 36 2.77 24 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 39 2.77 47 2.77 43 2.77 46 2.77 41 2.78 61 2.79 63 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 0.160- 43 2.75 34 2.76 45 2.77 26 2.77 40 2.77 28 2.77 54 2.78 63 2.78 46 2.78 48 2.79 32 2.79 53 2.81 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 37 2.80 39 2.80 33 2.80 51 0.159 0.406 0.237- 57 2.74 50 2.76 58 2.76 35 2.77 33 2.77 53 2.78 34 2.80 49 2.80 55 2.81 52 0.659 0.159 0.238- 49 2.75 54 2.75 56 2.77 60 2.77 50 2.77 59 2.77 37 2.80 48 2.81 42 2.81 53 0.158 0.658 0.239- 68 2.55 67 2.75 51 2.78 55 2.78 49 2.79 54 2.80 62 2.80 63 2.81 43 2.81 47 2.81 34 2.82 54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.78 40 2.79 55 2.79 63 2.79 48 2.80 53 2.80 55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 53 2.78 40 2.79 54 2.79 34 2.79 51 2.81 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 2.80 57 0.159 0.159 0.237- 51 2.74 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- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.77 44 2.79 35 2.80 36 2.81 59 0.909 0.159 0.238- 54 2.76 58 2.76 60 2.77 63 2.77 57 2.77 52 2.77 48 2.80 46 2.80 44 2.80 60 0.659 0.409 0.238- 65 2.53 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- 63 2.76 62 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.28 64 2.75 61 2.76 60 2.77 63 2.79 49 2.79 43 2.80 41 2.80 53 2.80 45 2.82 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.79 54 2.79 45 2.80 46 2.80 53 2.81 64 0.659 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.624 0.337 0.318- 71 1.01 66 2.41 60 2.53 66 0.460 0.583 0.312- 69 1.01 62 2.28 65 2.41 67 0.241 0.536 0.324- 70 1.00 68 1.55 72 1.56 53 2.75 68 0.143 0.696 0.326- 70 0.97 67 1.55 53 2.55 69 0.458 0.597 0.347- 66 1.01 70 0.149 0.612 0.313- 68 0.97 67 1.00 71 0.628 0.340 0.353- 65 1.01 72 0.368 0.429 0.353- 67 1.56 73 0.478 0.458 0.372- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.658021580 0.660856580 0.001961160 0.408023110 0.910977650 0.001958070 0.408119350 0.660902290 0.002107090 0.158042460 0.910980750 0.002105420 0.907964000 0.410819940 0.001962350 0.907979720 0.161028480 0.001931840 0.658190680 0.410850630 0.001982650 0.157942920 0.160937660 0.001886640 0.907990410 0.910982280 0.002109500 0.907923510 0.660900660 0.002060680 0.657948570 0.910898310 0.002055010 0.158063860 0.660909260 0.002027990 0.658101500 0.160920880 0.001975590 0.408142340 0.410852190 0.002125080 0.408009110 0.160858890 0.002070300 0.158034060 0.410764290 0.002068160 0.741390690 0.744129130 0.080961490 0.741436570 0.494008930 0.080962890 0.491156040 0.744404770 0.080933160 0.991681210 0.494199120 0.080926640 0.491367040 0.994080800 0.081019170 0.241596690 0.244187350 0.080996120 0.241475540 0.994156830 0.080835740 0.991568100 0.243993510 0.080881360 0.490792440 0.494374940 0.081182550 0.241235430 0.743673560 0.081297940 0.241266660 0.494266990 0.081266780 0.991888560 0.743722400 0.081199770 0.741312190 0.244145620 0.080979080 0.741381880 0.993917860 0.080970500 0.491095330 0.244202380 0.081045450 0.991811310 0.993359770 0.081153810 0.325306970 0.326900630 0.158761190 0.074975760 0.576691650 0.158657290 0.074737640 0.326775890 0.158248300 0.824948290 0.576248430 0.158267900 0.575133360 0.077032160 0.158447670 0.574952110 0.826442040 0.158438560 0.324777790 0.076809090 0.158371750 0.824733860 0.827022810 0.158439430 0.575139680 0.576213920 0.158517350 0.574976890 0.327193720 0.158585710 0.324215610 0.577169060 0.159329910 0.824752340 0.326686230 0.158615010 0.324929510 0.826838650 0.158468600 0.074600180 0.076802210 0.158311930 0.075955250 0.824986500 0.159525480 0.824940800 0.077110630 0.158304700 0.410884550 0.407069240 0.237845220 0.408997620 0.158409110 0.237498290 0.158706780 0.406249110 0.236781320 0.658646780 0.159013860 0.237844390 0.157936050 0.657648980 0.238996110 0.906775810 0.910945150 0.237295590 0.905867930 0.659641270 0.236815350 0.657934560 0.909486710 0.237501360 0.158657810 0.158803700 0.237469890 0.908245550 0.408807790 0.237522740 0.908601710 0.159258350 0.237621300 0.659078460 0.408695820 0.238463930 0.408683530 0.908965310 0.237506930 0.410236330 0.658994900 0.238017380 0.158975500 0.910190580 0.237526640 0.658551670 0.658973540 0.237613730 0.624410290 0.337328200 0.317888060 0.460454800 0.582860660 0.312183430 0.241164020 0.536095230 0.324286300 0.142695820 0.696450460 0.325752340 0.457871360 0.596560250 0.346569580 0.148991120 0.612122660 0.313245800 0.627874580 0.340284550 0.352548040 0.368140530 0.429182800 0.353196670 0.477752090 0.458092870 0.371500200 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) 0.65802158 0.66085658 0.00196116 0.40802311 0.91097765 0.00195807 0.40811935 0.66090229 0.00210709 0.15804246 0.91098075 0.00210542 0.90796400 0.41081994 0.00196235 0.90797972 0.16102848 0.00193184 0.65819068 0.41085063 0.00198265 0.15794292 0.16093766 0.00188664 0.90799041 0.91098228 0.00210950 0.90792351 0.66090066 0.00206068 0.65794857 0.91089831 0.00205501 0.15806386 0.66090926 0.00202799 0.65810150 0.16092088 0.00197559 0.40814234 0.41085219 0.00212508 0.40800911 0.16085889 0.00207030 0.15803406 0.41076429 0.00206816 0.74139069 0.74412913 0.08096149 0.74143657 0.49400893 0.08096289 0.49115604 0.74440477 0.08093316 0.99168121 0.49419912 0.08092664 0.49136704 0.99408080 0.08101917 0.24159669 0.24418735 0.08099612 0.24147554 0.99415683 0.08083574 0.99156810 0.24399351 0.08088136 0.49079244 0.49437494 0.08118255 0.24123543 0.74367356 0.08129794 0.24126666 0.49426699 0.08126678 0.99188856 0.74372240 0.08119977 0.74131219 0.24414562 0.08097908 0.74138188 0.99391786 0.08097050 0.49109533 0.24420238 0.08104545 0.99181131 0.99335977 0.08115381 0.32530697 0.32690063 0.15876119 0.07497576 0.57669165 0.15865729 0.07473764 0.32677589 0.15824830 0.82494829 0.57624843 0.15826790 0.57513336 0.07703216 0.15844767 0.57495211 0.82644204 0.15843856 0.32477779 0.07680909 0.15837175 0.82473386 0.82702281 0.15843943 0.57513968 0.57621392 0.15851735 0.57497689 0.32719372 0.15858571 0.32421561 0.57716906 0.15932991 0.82475234 0.32668623 0.15861501 0.32492951 0.82683865 0.15846860 0.07460018 0.07680221 0.15831193 0.07595525 0.82498650 0.15952548 0.82494080 0.07711063 0.15830470 0.41088455 0.40706924 0.23784522 0.40899762 0.15840911 0.23749829 0.15870678 0.40624911 0.23678132 0.65864678 0.15901386 0.23784439 0.15793605 0.65764898 0.23899611 0.90677581 0.91094515 0.23729559 0.90586793 0.65964127 0.23681535 0.65793456 0.90948671 0.23750136 0.15865781 0.15880370 0.23746989 0.90824555 0.40880779 0.23752274 0.90860171 0.15925835 0.23762130 0.65907846 0.40869582 0.23846393 0.40868353 0.90896531 0.23750693 0.41023633 0.65899490 0.23801738 0.15897550 0.91019058 0.23752664 0.65855167 0.65897354 0.23761373 0.62441029 0.33732820 0.31788806 0.46045480 0.58286066 0.31218343 0.24116402 0.53609523 0.32428630 0.14269582 0.69645046 0.32575234 0.45787136 0.59656025 0.34656958 0.14899112 0.61212266 0.31324580 0.62787458 0.34028455 0.35254804 0.36814053 0.42918280 0.35319667 0.47775209 0.45809287 0.37150020 position of ions in cartesian coordinates (Angst): 10.95884288 6.34523821 0.05697643 9.57366855 8.74678466 0.05688666 8.18845565 6.34567710 0.06121605 6.80217568 8.74681442 0.06116753 12.34386382 3.94450242 0.05701100 10.95933198 1.54612074 0.05612461 9.57482253 3.94479709 0.05760077 2.64324675 1.54524873 0.05481144 15.11678086 8.74682911 0.06128607 13.72972453 6.34566145 0.05986773 12.34412691 8.74602287 0.05970300 5.41615448 6.34574402 0.05891800 8.18836107 1.54508761 0.05739566 6.80257065 3.94481207 0.06173870 5.41526853 1.54449242 0.06014721 4.02915830 3.94396810 0.06008504 12.34476483 7.14478259 2.35212667 10.95874502 4.74324450 2.35216734 9.57196670 7.14742916 2.35130361 13.73423622 4.74507062 2.35111419 10.95837228 9.54470254 2.35380241 4.03219798 2.34457362 2.35313275 8.18827209 9.54543254 2.34847333 12.34598023 2.34271246 2.34979870 8.18190798 4.74675876 2.35854899 6.79706887 7.14040842 2.36190135 5.41484261 4.74572227 2.36099608 15.11975457 7.14087736 2.35904928 9.57226161 2.34417295 2.35263770 13.72935815 9.54313806 2.35238843 6.79844736 2.34471793 2.35456591 16.50275004 9.53777954 2.35771403 5.41880216 3.13874815 4.61239570 4.02810917 5.53712561 4.60937716 2.64007398 3.13755046 4.59749501 12.34052141 5.53287002 4.59806444 6.80346893 0.73962705 4.60328719 10.95577460 7.93511296 4.60302252 4.02656559 0.73748524 4.60108153 13.72829894 7.94068924 4.60304780 9.57072744 5.53253867 4.60531156 8.18849192 3.14156227 4.60729759 6.79405255 5.54170948 4.62891839 10.95491370 3.13668958 4.60814882 8.18599803 7.93892102 4.60389526 1.25283372 0.73741918 4.59934362 5.41537842 7.92113754 4.63460017 9.57349362 0.74038049 4.59913357 6.81200266 3.90848994 6.90997763 5.41264781 1.52097076 6.89989847 4.01158701 3.90061543 6.87906876 8.18383507 1.52677729 6.90995351 5.39666427 6.31444032 6.94341376 15.10310888 8.74647261 6.89400955 13.69995316 6.33356937 6.88005742 12.33614645 8.73246934 6.89998766 2.63934317 1.52475943 6.89907338 12.33583108 3.92518269 6.90060880 10.95641529 1.52912477 6.90347221 9.57272018 3.92410761 6.92795264 9.56983526 8.72746310 6.90014948 8.20135287 6.32736322 6.91497929 6.80813993 8.73922758 6.90072211 10.95428140 6.32715813 6.90325228 8.79273497 3.23886884 9.23541529 8.33607369 5.59635758 9.06968202 5.64557735 5.14733762 9.42129961 5.44279140 6.68699413 9.46389161 8.38337433 5.72789469 10.06868266 5.04511992 5.87731773 9.10054644 8.84753157 3.26725434 10.24237136 6.46068944 4.12081408 10.26121562 7.83620316 4.39839516 10.79297734 -------------------------------------------------------------------------------------------------------- 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 4534 (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) : 0.4235951E+04 (-0.2539679E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem Tr[quadrupol] -14251.500314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003775 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64860800 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407827.33214780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.71697056 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00287768 eigenvalues EBANDS = 2476.61619355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.95146541 eV energy without entropy = 4235.95434309 energy(sigma->0) = 4235.95242464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4339603E+04 (-0.3936937E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem Tr[quadrupol] -14251.500314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003775 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64860800 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407827.33214780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.71697056 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00511767 eigenvalues EBANDS = -1862.98427798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.65124611 eV energy without entropy = -103.64612844 energy(sigma->0) = -103.64954022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3228712E+03 (-0.3022438E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem Tr[quadrupol] -14251.500314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003775 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64860800 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407827.33214780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.71697056 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00984504 eigenvalues EBANDS = -2185.87040866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.52241407 eV energy without entropy = -426.53225912 energy(sigma->0) = -426.52569575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.8547575E+01 (-0.8436974E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem Tr[quadrupol] -14251.500314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003775 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64860800 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407827.33214780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.71697056 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01411844 eigenvalues EBANDS = -2194.42225741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.06998942 eV energy without entropy = -435.08410786 energy(sigma->0) = -435.07469557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.2895859E+00 (-0.2886095E+00) number of electron 674.0000010 magnetization 69.7927117 augmentation part 188.6854694 magnetization 54.5729765 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem Tr[quadrupol] -14251.500314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99573E+01 rms(broyden)= 0.99570E+01 rms(prec ) = 0.10024E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64860800 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407827.33214780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.71697056 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01434567 eigenvalues EBANDS = -2194.71207053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.35957531 eV energy without entropy = -435.37392099 energy(sigma->0) = -435.36435720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9727 total energy-change (2. order) : 0.5607652E+02 (-0.1137899E+02) number of electron 674.0000010 magnetization 66.4088423 augmentation part 198.4926385 magnetization 48.2203779 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.005468 electrons x Angstroem Tr[quadrupol] -14242.523860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.140990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67582E+01 rms(broyden)= 0.67580E+01 rms(prec ) = 0.69395E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0619 1.0619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.79337217 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407096.48585440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.90909033 PAW double counting = 52093.67025860 -50385.01311359 entropy T*S EENTRO = 0.00345591 eigenvalues EBANDS = -2786.61306130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.28305718 eV energy without entropy = -379.28651309 energy(sigma->0) = -379.28420915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9870 total energy-change (2. order) :-0.1130913E+03 (-0.1542051E+02) number of electron 674.0000010 magnetization 63.2555117 augmentation part 194.5971507 magnetization 52.7839690 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.279773 electrons x Angstroem Tr[quadrupol] -14266.869613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002290 eV added-field ion interaction -8.883367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89020E+01 rms(broyden)= 0.89018E+01 rms(prec ) = 0.98895E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8885 1.4181 0.3590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.76672672 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407922.53468196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.43317660 PAW double counting = 57293.32844172 -55631.16098926 entropy T*S EENTRO = -0.00896096 eigenvalues EBANDS = -2004.65088701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -492.37437907 eV energy without entropy = -492.36541811 energy(sigma->0) = -492.37139209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9700 total energy-change (2. order) : 0.1134675E+03 (-0.5691448E+01) number of electron 674.0000011 magnetization 60.7832783 augmentation part 201.6680925 magnetization 45.5539938 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.011388 electrons x Angstroem Tr[quadrupol] -14253.457166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.225679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25821E+01 rms(broyden)= 0.25818E+01 rms(prec ) = 0.28372E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9764 1.9694 0.6353 0.3245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87805845 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407307.47397503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.90781105 PAW double counting = 60506.53847551 -58879.35934291 entropy T*S EENTRO = -0.00250489 eigenvalues EBANDS = -2485.84816313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.90684585 eV energy without entropy = -378.90434096 energy(sigma->0) = -378.90601089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10143 total energy-change (2. order) :-0.7893776E+02 (-0.3233788E+01) number of electron 674.0000010 magnetization 59.6195149 augmentation part 198.5574090 magnetization 47.5636546 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.442481 electrons x Angstroem Tr[quadrupol] -14250.102841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.174528 eV added-field ion interaction -41.116600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72198E+01 rms(broyden)= 0.72196E+01 rms(prec ) = 0.98233E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8271 2.1139 0.7100 0.3209 0.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.36125465 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407303.06125882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.51898625 PAW double counting = 61516.07549791 -59892.70689348 entropy T*S EENTRO = 0.00608757 eigenvalues EBANDS = -2522.49107154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.84460237 eV energy without entropy = -457.85068995 energy(sigma->0) = -457.84663157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10317 total energy-change (2. order) : 0.7326168E+02 (-0.1760909E+01) number of electron 674.0000011 magnetization 58.1755624 augmentation part 201.3107397 magnetization 41.1480080 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.638746 electrons x Angstroem Tr[quadrupol] -14256.592414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011936 eV added-field ion interaction 18.375735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32511E+01 rms(broyden)= 0.32508E+01 rms(prec ) = 0.40738E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7605 2.1921 0.8050 0.3843 0.3251 0.0959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.01618208 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407389.18079700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.76316958 PAW double counting = 61932.17215690 -60312.23055472 entropy T*S EENTRO = -0.00445296 eigenvalues EBANDS = -2422.57141911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.58292014 eV energy without entropy = -384.57846718 energy(sigma->0) = -384.58143582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9777 total energy-change (2. order) : 0.8272624E+01 (-0.4953195E+00) number of electron 674.0000011 magnetization 57.0006355 augmentation part 201.0462850 magnetization 40.0508008 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.226896 electrons x Angstroem Tr[quadrupol] -14255.413581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001506 eV added-field ion interaction -5.850484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14224E+01 rms(broyden)= 0.14222E+01 rms(prec ) = 0.16020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7237 2.0423 0.8015 0.8015 0.3010 0.3010 0.0948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.80039259 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407414.86674426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.68160860 PAW double counting = 62212.45047690 -60594.25376674 entropy T*S EENTRO = 0.00259337 eigenvalues EBANDS = -2360.57765163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.31029609 eV energy without entropy = -376.31288946 energy(sigma->0) = -376.31116054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10212 total energy-change (2. order) :-0.5007579E+01 (-0.3707987E+00) number of electron 674.0000011 magnetization 55.5838604 augmentation part 200.8154624 magnetization 39.2073963 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.280932 electrons x Angstroem Tr[quadrupol] -14254.544521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002309 eV added-field ion interaction -7.243781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13891E+01 rms(broyden)= 0.13891E+01 rms(prec ) = 0.14875E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7007 2.0641 0.9191 0.7421 0.4533 0.3154 0.3154 0.0952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.40629281 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407401.84153033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.90731975 PAW double counting = 61905.95124225 -60283.31576394 entropy T*S EENTRO = -0.00143604 eigenvalues EBANDS = -2378.87679462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31787503 eV energy without entropy = -381.31643899 energy(sigma->0) = -381.31739635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10116 total energy-change (2. order) :-0.1388712E+01 (-0.1166217E+00) number of electron 674.0000011 magnetization 53.7857869 augmentation part 200.6265926 magnetization 37.9470933 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.160290 electrons x Angstroem Tr[quadrupol] -14255.320123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000752 eV added-field ion interaction -0.785334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12139E+01 rms(broyden)= 0.12139E+01 rms(prec ) = 0.12734E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6948 2.1348 1.1336 0.6407 0.6407 0.3339 0.3339 0.2457 0.0952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.86629760 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407424.04845375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.79572994 PAW double counting = 61969.36389637 -60346.84009967 entropy T*S EENTRO = -0.00228966 eigenvalues EBANDS = -2363.29446296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.70658704 eV energy without entropy = -382.70429738 energy(sigma->0) = -382.70582382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9974 total energy-change (2. order) :-0.8852860E+00 (-0.3406449E-01) number of electron 674.0000011 magnetization 51.2747422 augmentation part 200.5073022 magnetization 35.3076280 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.135626 electrons x Angstroem Tr[quadrupol] -14256.302111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000538 eV added-field ion interaction -0.259836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86540E+00 rms(broyden)= 0.86538E+00 rms(prec ) = 0.88153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6952 2.1582 1.1087 0.7333 0.7333 0.5421 0.3258 0.3258 0.0952 0.2347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.39200872 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407457.68342398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.53871411 PAW double counting = 62124.59004094 -60503.60673415 entropy T*S EENTRO = -0.01054020 eigenvalues EBANDS = -2328.26473362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59187309 eV energy without entropy = -383.58133289 energy(sigma->0) = -383.58835969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10524 total energy-change (2. order) :-0.3676758E+01 (-0.5092936E-01) number of electron 674.0000011 magnetization 46.5499163 augmentation part 200.4490670 magnetization 30.8513744 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.204894 electrons x Angstroem Tr[quadrupol] -14256.822530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001228 eV added-field ion interaction -8.951111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86334E+00 rms(broyden)= 0.86331E+00 rms(prec ) = 0.91303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7218 2.1351 1.3139 1.3139 0.5944 0.5944 0.0952 0.3195 0.3195 0.3127 0.2192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.70004432 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407487.85745044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.89022860 PAW double counting = 62143.87152985 -60523.56544609 entropy T*S EENTRO = -0.00227975 eigenvalues EBANDS = -2289.75805306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.26863148 eV energy without entropy = -387.26635173 energy(sigma->0) = -387.26787156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11917 total energy-change (2. order) :-0.5585945E+01 (-0.1634578E+00) number of electron 674.0000011 magnetization 41.1657923 augmentation part 200.3198786 magnetization 26.8172872 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.239413 electrons x Angstroem Tr[quadrupol] -14257.792985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001677 eV added-field ion interaction -14.745027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69792E+00 rms(broyden)= 0.69790E+00 rms(prec ) = 0.75203E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8093 2.3396 2.3396 1.1532 0.7017 0.5715 0.5715 0.3277 0.3277 0.0952 0.2622 0.2126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.90567908 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407527.72330120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.64130891 PAW double counting = 62012.87530801 -60392.12825840 entropy T*S EENTRO = -0.00810201 eigenvalues EBANDS = -2246.87000623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.85457675 eV energy without entropy = -392.84647474 energy(sigma->0) = -392.85187608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12457 total energy-change (2. order) :-0.5962220E+01 (-0.2579230E+00) number of electron 674.0000011 magnetization 35.0183226 augmentation part 200.1534610 magnetization 22.2313018 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.205036 electrons x Angstroem Tr[quadrupol] -14258.925310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001230 eV added-field ion interaction -13.239560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60443E+00 rms(broyden)= 0.60441E+00 rms(prec ) = 0.62203E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9164 3.7526 2.4772 1.0057 1.0057 0.5916 0.5916 0.0952 0.3274 0.3274 0.3561 0.2564 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.41159350 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407558.05159463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.13429561 PAW double counting = 61769.44343163 -60146.92784670 entropy T*S EENTRO = -0.01788059 eigenvalues EBANDS = -2222.26159043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.81679652 eV energy without entropy = -398.79891593 energy(sigma->0) = -398.81083633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12643 total energy-change (2. order) :-0.5510238E+01 (-0.3269933E+00) number of electron 674.0000011 magnetization 31.4565596 augmentation part 200.0608086 magnetization 20.9313799 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.174092 electrons x Angstroem Tr[quadrupol] -14259.733881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000887 eV added-field ion interaction -10.722042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62827E+00 rms(broyden)= 0.62826E+00 rms(prec ) = 0.65063E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0075 5.2149 2.3945 1.0680 1.0680 0.6542 0.5773 0.5773 0.0952 0.3308 0.3308 0.3210 0.2562 0.2097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.92945415 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407570.54060331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.87002344 PAW double counting = 61525.88419419 -59901.48905955 entropy T*S EENTRO = -0.01504677 eigenvalues EBANDS = -2216.41879180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.32703455 eV energy without entropy = -404.31198778 energy(sigma->0) = -404.32201896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11619 total energy-change (2. order) :-0.2905324E+01 (-0.1202576E+00) number of electron 674.0000011 magnetization 27.5193263 augmentation part 200.0131075 magnetization 18.1841769 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.189333 electrons x Angstroem Tr[quadrupol] -14259.740410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001049 eV added-field ion interaction -10.530926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64947E+00 rms(broyden)= 0.64946E+00 rms(prec ) = 0.67531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0662 6.5450 2.3360 1.1294 1.1294 0.7766 0.6026 0.6026 0.0952 0.3271 0.3271 0.3370 0.2699 0.2105 0.2378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.12040846 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407562.57051285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.86522545 PAW double counting = 61491.80736097 -59867.30474394 entropy T*S EENTRO = -0.00597398 eigenvalues EBANDS = -2225.59691786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.23235867 eV energy without entropy = -407.22638468 energy(sigma->0) = -407.23036734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11802 total energy-change (2. order) :-0.2847038E+01 (-0.1101377E+00) number of electron 674.0000011 magnetization 23.4741959 augmentation part 200.0072801 magnetization 15.3791942 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.211921 electrons x Angstroem Tr[quadrupol] -14259.610252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001314 eV added-field ion interaction -11.154970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54973E+00 rms(broyden)= 0.54972E+00 rms(prec ) = 0.56787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1702 8.3963 2.2261 1.2476 1.2476 0.8972 0.6415 0.6415 0.5045 0.0952 0.3259 0.3259 0.3387 0.2552 0.2109 0.1992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.49609966 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407547.62988021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.47702992 PAW double counting = 61490.30717672 -59866.05819369 entropy T*S EENTRO = -0.01283051 eigenvalues EBANDS = -2240.11159336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.07939640 eV energy without entropy = -410.06656588 energy(sigma->0) = -410.07511956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11790 total energy-change (2. order) :-0.2411498E+01 (-0.9320933E-01) number of electron 674.0000011 magnetization 20.9117637 augmentation part 200.0120679 magnetization 14.7588904 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.195092 electrons x Angstroem Tr[quadrupol] -14259.432537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001113 eV added-field ion interaction -8.522917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55046E+00 rms(broyden)= 0.55045E+00 rms(prec ) = 0.55817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1884 9.3415 2.1997 1.3732 1.3732 0.8196 0.6862 0.6862 0.4852 0.0952 0.3247 0.3247 0.3844 0.2628 0.2628 0.2092 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.12835232 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407523.35531357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.20273296 PAW double counting = 61521.17758948 -59897.49957674 entropy T*S EENTRO = -0.03013944 eigenvalues EBANDS = -2266.56733415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49089405 eV energy without entropy = -412.46075461 energy(sigma->0) = -412.48084757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10803 total energy-change (2. order) :-0.1164294E+01 (-0.2661454E-01) number of electron 674.0000011 magnetization 19.8984270 augmentation part 200.0180626 magnetization 15.1186629 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.175598 electrons x Angstroem Tr[quadrupol] -14259.184244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000902 eV added-field ion interaction -7.147369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56671E+00 rms(broyden)= 0.56670E+00 rms(prec ) = 0.56998E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1239 9.3938 2.2042 1.3749 1.3749 0.8149 0.6904 0.6904 0.4763 0.3841 0.3243 0.3243 0.0952 0.2583 0.2583 0.2089 0.1830 0.0507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.50411215 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407504.41232692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.97888405 PAW double counting = 61516.43340778 -59892.90022085 entropy T*S EENTRO = -0.02863967 eigenvalues EBANDS = -2286.68319932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.65518769 eV energy without entropy = -413.62654802 energy(sigma->0) = -413.64564114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10317 total energy-change (2. order) :-0.4832156E+00 (-0.4855909E-02) number of electron 674.0000011 magnetization 18.8591268 augmentation part 200.0232830 magnetization 14.5588211 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.173426 electrons x Angstroem Tr[quadrupol] -14259.074136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000880 eV added-field ion interaction -6.541502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57130E+00 rms(broyden)= 0.57130E+00 rms(prec ) = 0.57520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0855 9.2951 2.1954 1.3842 1.3842 0.8035 0.6945 0.6945 0.3156 0.4316 0.4316 0.0952 0.3252 0.3252 0.2575 0.2575 0.2452 0.2118 0.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.11000141 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407498.20797521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.49555332 PAW double counting = 61493.25880822 -59869.58793899 entropy T*S EENTRO = -0.02519495 eigenvalues EBANDS = -2293.63445221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.13840332 eV energy without entropy = -414.11320837 energy(sigma->0) = -414.13000500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10681 total energy-change (2. order) :-0.1988801E+00 (-0.2990246E-02) number of electron 674.0000011 magnetization 18.0927214 augmentation part 200.0173530 magnetization 14.2750839 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.174374 electrons x Angstroem Tr[quadrupol] -14258.977740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000890 eV added-field ion interaction -6.577276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58155E+00 rms(broyden)= 0.58155E+00 rms(prec ) = 0.58624E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0457 9.2407 2.1949 1.3890 1.3890 0.5334 0.7980 0.6981 0.6981 0.4258 0.4258 0.0952 0.3239 0.3239 0.2550 0.2550 0.2475 0.2161 0.1995 0.1587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.07421718 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407493.69229002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30533412 PAW double counting = 61469.29722739 -59845.46789368 entropy T*S EENTRO = -0.02110722 eigenvalues EBANDS = -2298.28556631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33728345 eV energy without entropy = -414.31617623 energy(sigma->0) = -414.33024771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10428 total energy-change (2. order) :-0.9205874E-01 (-0.1267778E-02) number of electron 674.0000011 magnetization 17.8429866 augmentation part 200.0131615 magnetization 14.3845408 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.172208 electrons x Angstroem Tr[quadrupol] -14258.928536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000868 eV added-field ion interaction -6.495562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58459E+00 rms(broyden)= 0.58459E+00 rms(prec ) = 0.58865E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9948 9.2380 2.1949 1.3892 1.3892 0.5506 0.7980 0.6981 0.6981 0.4255 0.4255 0.3238 0.3238 0.0952 0.2527 0.2527 0.2472 0.2166 0.1997 0.1554 0.0215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.15595350 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407490.96076153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.20294968 PAW double counting = 61460.67753102 -59836.81685788 entropy T*S EENTRO = -0.01732739 eigenvalues EBANDS = -2301.12362468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42934219 eV energy without entropy = -414.41201480 energy(sigma->0) = -414.42356639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10913 total energy-change (2. order) :-0.5448256E-01 (-0.3149889E-03) number of electron 674.0000011 magnetization 18.4899771 augmentation part 200.0116853 magnetization 15.1490507 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.170653 electrons x Angstroem Tr[quadrupol] -14258.913899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000852 eV added-field ion interaction -6.436913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58476E+00 rms(broyden)= 0.58476E+00 rms(prec ) = 0.58863E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0521 9.4591 2.1964 1.3893 1.3893 1.0283 1.0283 0.7819 0.7104 0.7104 0.4301 0.4301 0.0952 0.3662 0.3662 0.3239 0.3239 0.2524 0.2524 0.2096 0.1870 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.21461788 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407490.13402630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.14321944 PAW double counting = 61458.71419951 -59834.85267511 entropy T*S EENTRO = -0.01585168 eigenvalues EBANDS = -2302.00610357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.48382475 eV energy without entropy = -414.46797307 energy(sigma->0) = -414.47854086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) : 0.3402565E-01 (-0.2097826E-03) number of electron 674.0000011 magnetization 19.3874402 augmentation part 200.0154033 magnetization 15.7284772 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.174689 electrons x Angstroem Tr[quadrupol] -14258.957327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000893 eV added-field ion interaction -6.589145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58184E+00 rms(broyden)= 0.58184E+00 rms(prec ) = 0.58581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0203 9.4938 2.1964 1.3872 1.3872 1.1361 1.1361 0.7821 0.7101 0.7101 0.4210 0.4210 0.3774 0.3774 0.3225 0.3225 0.0952 0.2526 0.2526 0.2094 0.1862 0.1659 0.1031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.06234578 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407492.46438094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19931057 PAW double counting = 61465.04814914 -59841.20083717 entropy T*S EENTRO = -0.01943775 eigenvalues EBANDS = -2299.52774382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44979910 eV energy without entropy = -414.43036134 energy(sigma->0) = -414.44331985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10731 total energy-change (2. order) : 0.7278273E-01 (-0.3793868E-03) number of electron 674.0000011 magnetization 22.4787905 augmentation part 200.0186867 magnetization 18.3713790 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.177907 electrons x Angstroem Tr[quadrupol] -14259.005865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000926 eV added-field ion interaction -6.710543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57499E+00 rms(broyden)= 0.57499E+00 rms(prec ) = 0.57879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1433 8.9814 3.9615 2.1979 1.4514 1.4514 1.0825 1.0825 0.7636 0.7273 0.7273 0.5058 0.5058 0.0952 0.3262 0.3262 0.3879 0.3645 0.2924 0.2580 0.2462 0.2099 0.1881 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.94091395 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407494.79975089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.29966074 PAW double counting = 61473.03770996 -59849.20104790 entropy T*S EENTRO = -0.02341670 eigenvalues EBANDS = -2297.08388061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.37701637 eV energy without entropy = -414.35359967 energy(sigma->0) = -414.36921080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14765 total energy-change (2. order) : 0.1802071E+00 (-0.3395657E-02) number of electron 674.0000011 magnetization 29.7000802 augmentation part 200.0373737 magnetization 23.8690384 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.190250 electrons x Angstroem Tr[quadrupol] -14259.117914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001059 eV added-field ion interaction -7.176117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53893E+00 rms(broyden)= 0.53892E+00 rms(prec ) = 0.54457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 9.2126 8.3764 2.2148 1.5799 1.5799 1.1988 1.1988 0.7539 0.7539 0.7353 0.5449 0.5449 0.4873 0.0952 0.3267 0.3267 0.3554 0.3073 0.2578 0.2479 0.2099 0.1885 0.1839 0.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.47520700 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407500.24068944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.60757906 PAW double counting = 61499.28466931 -59875.49684172 entropy T*S EENTRO = -0.03041272 eigenvalues EBANDS = -2291.24911584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.19680926 eV energy without entropy = -414.16639654 energy(sigma->0) = -414.18667169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17201 total energy-change (2. order) : 0.6520249E+00 (-0.1774880E-01) number of electron 674.0000011 magnetization 31.4096854 augmentation part 200.0580101 magnetization 22.2626652 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.208046 electrons x Angstroem Tr[quadrupol] -14259.232692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001266 eV added-field ion interaction -7.847371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56854E+00 rms(broyden)= 0.56852E+00 rms(prec ) = 0.57322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2989 9.8717 8.2344 2.2089 1.5792 1.5792 1.2110 1.2110 0.7542 0.7542 0.7270 0.5457 0.5457 0.5019 0.3267 0.3267 0.3564 0.0952 0.3062 0.2579 0.2479 0.2099 0.1890 0.1848 0.1634 0.0855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.80374583 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407506.72755841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.79683736 PAW double counting = 61556.98806533 -59933.29544437 entropy T*S EENTRO = -0.01132972 eigenvalues EBANDS = -2284.55189543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.54478433 eV energy without entropy = -413.53345461 energy(sigma->0) = -413.54100775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13041 total energy-change (2. order) : 0.6488074E-01 (-0.1228085E-02) number of electron 674.0000011 magnetization 26.4469537 augmentation part 200.0590929 magnetization 16.8696225 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.214509 electrons x Angstroem Tr[quadrupol] -14259.241724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001346 eV added-field ion interaction -8.091142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61497E+00 rms(broyden)= 0.61496E+00 rms(prec ) = 0.61836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2080 8.9175 6.8314 2.2256 1.6588 1.6588 1.1300 1.0468 1.0468 0.7914 0.7914 0.7392 0.5541 0.5541 0.5266 0.0952 0.3268 0.3268 0.3609 0.3057 0.2796 0.2564 0.2467 0.2099 0.1880 0.1637 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.55989514 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407507.95941903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.00230945 PAW double counting = 61577.32927632 -59953.72203744 entropy T*S EENTRO = -0.00954561 eigenvalues EBANDS = -2283.13317750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.47990359 eV energy without entropy = -413.47035798 energy(sigma->0) = -413.47672172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15618 total energy-change (2. order) :-0.4771489E+00 (-0.6724303E-02) number of electron 674.0000011 magnetization 15.1871628 augmentation part 200.0382594 magnetization 7.1289024 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.182453 electrons x Angstroem Tr[quadrupol] -14259.112075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000974 eV added-field ion interaction -6.882021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50419E+00 rms(broyden)= 0.50418E+00 rms(prec ) = 0.50963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2854 11.0171 4.3154 4.3154 2.1900 1.7410 1.7410 0.9714 0.9714 0.7888 0.7888 0.7466 0.5739 0.5739 0.5647 0.4507 0.0952 0.3269 0.3269 0.3510 0.3245 0.2896 0.2578 0.2473 0.2099 0.1881 0.1637 0.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.76938842 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407499.44759459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.11729081 PAW double counting = 61544.70792124 -59920.99583603 entropy T*S EENTRO = -0.01798788 eigenvalues EBANDS = -2292.54302955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.95705248 eV energy without entropy = -413.93906460 energy(sigma->0) = -413.95105652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17723 total energy-change (2. order) :-0.3574190E+00 (-0.2810155E-01) number of electron 674.0000011 magnetization 0.4318468 augmentation part 199.9926055 magnetization -2.2515035 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.130006 electrons x Angstroem Tr[quadrupol] -14258.442158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000494 eV added-field ion interaction -4.903747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57197E+00 rms(broyden)= 0.57193E+00 rms(prec ) = 0.58173E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4157 14.5416 4.8497 4.8497 2.1605 1.7647 1.7647 1.0175 1.0175 0.7640 0.7640 0.7103 0.5841 0.5841 0.5552 0.4862 0.0952 0.3269 0.3269 0.3573 0.3446 0.2970 0.2584 0.2099 0.2457 0.2374 0.1881 0.1636 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.74814152 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407468.17378204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.13911080 PAW double counting = 61512.97722991 -59889.58669714 entropy T*S EENTRO = 0.00105571 eigenvalues EBANDS = -2324.87232530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.31447145 eV energy without entropy = -414.31552716 energy(sigma->0) = -414.31482336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17816 total energy-change (2. order) : 0.2715766E-01 (-0.4767187E-01) number of electron 674.0000011 magnetization -3.4550204 augmentation part 200.0616841 magnetization -3.4265719 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.057153 electrons x Angstroem Tr[quadrupol] -14257.556019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction -0.962108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48117E+00 rms(broyden)= 0.48115E+00 rms(prec ) = 0.49070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3789 14.9471 4.8045 4.8045 2.1389 1.7628 1.7628 1.0172 1.0172 0.7677 0.7677 0.7126 0.5837 0.5837 0.5123 0.5030 0.0952 0.3268 0.3268 0.3639 0.3481 0.2971 0.2585 0.2460 0.2099 0.2323 0.1881 0.1636 0.1758 0.0705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.69017995 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407426.41774501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82131607 PAW double counting = 61450.05285709 -59827.08668964 entropy T*S EENTRO = 0.00568139 eigenvalues EBANDS = -2369.80570874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.28731379 eV energy without entropy = -414.29299518 energy(sigma->0) = -414.28920759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15204 total energy-change (2. order) : 0.1646258E-01 (-0.4766500E-02) number of electron 674.0000011 magnetization -2.2836018 augmentation part 200.0985575 magnetization -1.4836813 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.046827 electrons x Angstroem Tr[quadrupol] -14257.114205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction -1.207423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57580E+00 rms(broyden)= 0.57580E+00 rms(prec ) = 0.57945E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3238 14.5053 4.7056 4.7056 2.0822 1.7750 1.7750 1.0099 1.0099 0.7740 0.7740 0.7149 0.5813 0.5813 0.5102 0.5102 0.0952 0.2509 0.2509 0.3269 0.3269 0.3578 0.3321 0.2945 0.2582 0.2469 0.2099 0.2238 0.1881 0.1637 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.44489597 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407411.33603111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.77175708 PAW double counting = 61445.59519503 -59822.81310049 entropy T*S EENTRO = 0.01065380 eigenvalues EBANDS = -2384.39701657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.27085121 eV energy without entropy = -414.28150501 energy(sigma->0) = -414.27440248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11077 total energy-change (2. order) :-0.1372007E-01 (-0.5171005E-03) number of electron 674.0000011 magnetization -0.5662702 augmentation part 200.0934146 magnetization 0.1374912 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.047352 electrons x Angstroem Tr[quadrupol] -14257.199812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction -0.514559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50103E+00 rms(broyden)= 0.50103E+00 rms(prec ) = 0.50686E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 16.3061 4.3736 4.3736 2.1381 2.1381 1.5336 0.9954 0.9954 0.9569 0.9569 0.7509 0.6324 0.6324 0.5876 0.5876 0.5379 0.5379 0.0952 0.3269 0.3269 0.3713 0.3393 0.2990 0.2729 0.2569 0.2480 0.2099 0.1881 0.1637 0.1791 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.13775860 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407410.89878834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75791966 PAW double counting = 61463.68615346 -59840.94232799 entropy T*S EENTRO = 0.00912695 eigenvalues EBANDS = -2385.48720870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.28457128 eV energy without entropy = -414.29369823 energy(sigma->0) = -414.28761360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15630 total energy-change (2. order) :-0.9369882E+00 (-0.5467047E-02) number of electron 674.0000011 magnetization -1.3341759 augmentation part 200.1329275 magnetization -0.7150120 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.057699 electrons x Angstroem Tr[quadrupol] -14256.457281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction -0.971310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29845E+00 rms(broyden)= 0.29844E+00 rms(prec ) = 0.30608E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4297 19.0190 4.0511 4.0511 2.3243 2.3243 1.4623 1.1544 1.1544 0.9815 0.9815 0.6607 0.6607 0.7080 0.6517 0.6517 0.5397 0.5397 0.4348 0.0952 0.3269 0.3269 0.3581 0.3156 0.2961 0.2640 0.2572 0.2474 0.2099 0.1881 0.1637 0.1788 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.68097569 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407384.68071554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58590858 PAW double counting = 61579.34184022 -59957.54886568 entropy T*S EENTRO = 0.00708814 eigenvalues EBANDS = -2410.06058597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22155947 eV energy without entropy = -415.22864761 energy(sigma->0) = -415.22392219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15293 total energy-change (2. order) :-0.4520723E+00 (-0.3007605E-02) number of electron 674.0000011 magnetization 0.1218238 augmentation part 200.1912746 magnetization 0.9362438 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.045265 electrons x Angstroem Tr[quadrupol] -14255.728413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction -0.626940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25396E+00 rms(broyden)= 0.25395E+00 rms(prec ) = 0.26108E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4160 19.3606 4.0025 4.0025 2.4198 2.4198 1.4599 1.1635 1.1635 1.0363 1.0363 0.6876 0.6876 0.6902 0.6902 0.6745 0.5457 0.5457 0.0952 0.4303 0.3269 0.3269 0.3707 0.3303 0.3054 0.2861 0.2592 0.2481 0.2511 0.2099 0.1881 0.1637 0.1782 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.02538278 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407355.73844768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.90346244 PAW double counting = 61616.72434144 -59995.45762331 entropy T*S EENTRO = 0.00853753 eigenvalues EBANDS = -2438.59208009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67363180 eV energy without entropy = -415.68216933 energy(sigma->0) = -415.67647765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13825 total energy-change (2. order) :-0.5190657E+00 (-0.1592506E-02) number of electron 674.0000011 magnetization 1.4627435 augmentation part 200.1962656 magnetization 1.9798226 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.041849 electrons x Angstroem Tr[quadrupol] -14255.427166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction -0.329901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16747E+00 rms(broyden)= 0.16747E+00 rms(prec ) = 0.17409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3993 19.3128 4.0491 4.0491 2.5253 2.5253 1.4696 1.1726 1.1726 1.0846 1.0846 0.7374 0.7374 0.6588 0.6588 0.6563 0.5591 0.5591 0.4637 0.4637 0.0952 0.3269 0.3269 0.3594 0.3301 0.2991 0.2707 0.2565 0.2480 0.2099 0.2113 0.1881 0.1637 0.1781 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.32243099 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407344.85331637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29630726 PAW double counting = 61626.46607546 -60005.25765159 entropy T*S EENTRO = 0.00506167 eigenvalues EBANDS = -2449.62439999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19269747 eV energy without entropy = -416.19775914 energy(sigma->0) = -416.19438469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13851 total energy-change (2. order) :-0.4391240E+00 (-0.1619720E-02) number of electron 674.0000011 magnetization 3.4694876 augmentation part 200.1948520 magnetization 3.6390779 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.019467 electrons x Angstroem Tr[quadrupol] -14255.088768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.908510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11372E+00 rms(broyden)= 0.11372E+00 rms(prec ) = 0.12396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 19.0346 4.1355 4.1355 2.6759 2.6759 1.4666 1.1915 1.1915 1.1347 1.1347 0.8448 0.8448 0.6400 0.6400 0.6327 0.5844 0.5844 0.5222 0.5222 0.0952 0.3269 0.3269 0.3709 0.3410 0.3047 0.2817 0.2571 0.2498 0.2461 0.2099 0.1881 0.1783 0.1637 0.1711 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.74386259 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407335.48100303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78523375 PAW double counting = 61644.96881461 -60023.91416024 entropy T*S EENTRO = 0.00165162 eigenvalues EBANDS = -2458.18901581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63182143 eV energy without entropy = -416.63347304 energy(sigma->0) = -416.63237197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15150 total energy-change (2. order) :-0.2928254E+00 (-0.4075944E-02) number of electron 674.0000011 magnetization 3.3758189 augmentation part 200.2012963 magnetization 2.9956896 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.007892 electrons x Angstroem Tr[quadrupol] -14254.459974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.509584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12958E+00 rms(broyden)= 0.12957E+00 rms(prec ) = 0.13368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 19.1125 4.1739 4.1739 2.7133 2.7133 1.1810 1.1810 1.4116 1.2785 1.2785 0.8876 0.8876 0.6727 0.6727 0.6347 0.6347 0.5657 0.5657 0.5231 0.0952 0.4288 0.3269 0.3269 0.3715 0.3301 0.3023 0.2738 0.2575 0.2475 0.2505 0.2099 0.1881 0.1787 0.1637 0.1717 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14279718 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407314.88572680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.35070926 PAW double counting = 61685.92005941 -60065.27462550 entropy T*S EENTRO = -0.00010694 eigenvalues EBANDS = -2478.63054857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92464687 eV energy without entropy = -416.92453993 energy(sigma->0) = -416.92461122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13534 total energy-change (2. order) : 0.7613947E-01 (-0.1668003E-02) number of electron 674.0000011 magnetization 2.1334326 augmentation part 200.2101441 magnetization 1.6997181 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.009886 electrons x Angstroem Tr[quadrupol] -14253.967042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.697334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12865E+00 rms(broyden)= 0.12865E+00 rms(prec ) = 0.13551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3941 20.1625 4.0462 4.0462 2.9692 2.0825 2.0825 1.5521 1.1794 1.1794 1.2792 0.8773 0.8773 0.7597 0.7597 0.6666 0.6666 0.5600 0.5600 0.5464 0.4687 0.0952 0.4193 0.3269 0.3269 0.3581 0.3280 0.3017 0.2749 0.2099 0.2571 0.2487 0.2456 0.1881 0.1784 0.1637 0.1711 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.95504683 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407299.74897786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37423791 PAW double counting = 61676.62631225 -60055.98180640 entropy T*S EENTRO = 0.00063598 eigenvalues EBANDS = -2493.52675119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84850740 eV energy without entropy = -416.84914338 energy(sigma->0) = -416.84871939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13558 total energy-change (2. order) :-0.2038634E+00 (-0.1928693E-02) number of electron 674.0000011 magnetization 1.0800522 augmentation part 200.2202021 magnetization 0.8721207 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.007505 electrons x Angstroem Tr[quadrupol] -14253.451600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.529377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74433E-01 rms(broyden)= 0.74431E-01 rms(prec ) = 0.76617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 21.4271 3.8795 3.8795 3.0502 2.5311 2.5311 1.1882 1.1882 1.3750 1.0545 0.9508 0.9508 0.8082 0.8082 0.6568 0.6568 0.5975 0.5663 0.5663 0.4712 0.4712 0.0952 0.3762 0.3269 0.3269 0.3335 0.3109 0.2924 0.2099 0.2688 0.2568 0.2491 0.2450 0.1881 0.1784 0.1637 0.1710 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.12300479 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407283.59877745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15599636 PAW double counting = 61646.20284985 -60025.36885354 entropy T*S EENTRO = -0.00052758 eigenvalues EBANDS = -2510.01885835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05237083 eV energy without entropy = -417.05184325 energy(sigma->0) = -417.05219497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12100 total energy-change (2. order) :-0.2486121E+00 (-0.6991732E-03) number of electron 674.0000011 magnetization 0.3210287 augmentation part 200.2201688 magnetization 0.3284001 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.005875 electrons x Angstroem Tr[quadrupol] -14253.139736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.396895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56707E-01 rms(broyden)= 0.56706E-01 rms(prec ) = 0.58036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 21.9297 3.8266 3.8266 3.1381 2.5791 2.5791 1.1872 1.1872 1.3709 1.0104 1.0104 0.9136 0.8272 0.8272 0.6601 0.6601 0.5706 0.5706 0.5936 0.4970 0.4970 0.4418 0.0952 0.3269 0.3269 0.3593 0.3350 0.3035 0.2767 0.2099 0.2586 0.2586 0.2493 0.2444 0.1881 0.1784 0.1637 0.1710 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25548765 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407273.94708800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89695202 PAW double counting = 61634.57172432 -60013.66938265 entropy T*S EENTRO = -0.00063224 eigenvalues EBANDS = -2519.86083911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30098291 eV energy without entropy = -417.30035067 energy(sigma->0) = -417.30077217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11086 total energy-change (2. order) :-0.5973152E-01 (-0.3354233E-03) number of electron 674.0000011 magnetization 0.3932314 augmentation part 200.2187689 magnetization 0.5491568 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.009042 electrons x Angstroem Tr[quadrupol] -14252.915654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.583842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54971E-01 rms(broyden)= 0.54970E-01 rms(prec ) = 0.55890E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4248 22.2840 3.8377 3.8377 3.8010 2.4997 2.4997 1.4285 1.1930 1.1930 1.1668 1.1668 0.9946 0.9946 0.7675 0.7675 0.6618 0.6618 0.6479 0.5665 0.5665 0.5023 0.5023 0.0952 0.3269 0.3269 0.3796 0.3476 0.3225 0.3013 0.2764 0.2099 0.2575 0.2488 0.2488 0.2423 0.1881 0.1784 0.1637 0.1710 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06853893 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407267.16527016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82460831 PAW double counting = 61634.17150150 -60013.26210424 entropy T*S EENTRO = -0.00054396 eigenvalues EBANDS = -2526.45023991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36071444 eV energy without entropy = -417.36017048 energy(sigma->0) = -417.36053312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12444 total energy-change (2. order) :-0.7409439E-01 (-0.1267191E-02) number of electron 674.0000011 magnetization 0.9725530 augmentation part 200.2161229 magnetization 1.0583451 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.025492 electrons x Angstroem Tr[quadrupol] -14252.496000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -1.569988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42730E-01 rms(broyden)= 0.42730E-01 rms(prec ) = 0.44006E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4348 22.1210 4.8188 3.8850 3.8850 2.4930 2.4930 1.4955 1.3437 1.3437 1.1924 1.1924 1.0046 1.0046 0.7696 0.7696 0.6623 0.6623 0.6190 0.5716 0.5716 0.5194 0.5194 0.4520 0.0952 0.3269 0.3269 0.3763 0.3461 0.3192 0.2992 0.2747 0.2099 0.2573 0.2479 0.2451 0.2433 0.1881 0.1784 0.1637 0.1710 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.08237627 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407255.63214875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73634049 PAW double counting = 61643.09346999 -60022.13054519 entropy T*S EENTRO = -0.00051453 eigenvalues EBANDS = -2537.03658220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43480883 eV energy without entropy = -417.43429430 energy(sigma->0) = -417.43463732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12811 total energy-change (2. order) :-0.3845582E-01 (-0.1486413E-02) number of electron 674.0000011 magnetization 0.8806345 augmentation part 200.2102134 magnetization 0.7703132 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.046442 electrons x Angstroem Tr[quadrupol] -14252.147827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction -2.583150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56494E-01 rms(broyden)= 0.56493E-01 rms(prec ) = 0.57332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4468 21.8628 6.0795 3.8870 3.8870 2.6187 2.6187 1.5816 1.1832 1.1832 1.2998 1.2998 1.0225 1.0225 0.8339 0.8339 0.6610 0.6610 0.6418 0.6418 0.5652 0.5652 0.5756 0.4531 0.0952 0.3937 0.3269 0.3269 0.3567 0.3335 0.3095 0.2984 0.2736 0.2099 0.2574 0.2473 0.2473 0.2414 0.1881 0.1784 0.1637 0.1710 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.06917057 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407246.35537428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69653740 PAW double counting = 61650.90783298 -60029.85697970 entropy T*S EENTRO = -0.00069676 eigenvalues EBANDS = -2545.38654995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47326465 eV energy without entropy = -417.47256789 energy(sigma->0) = -417.47303240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11598 total energy-change (2. order) :-0.8296108E-01 (-0.4214199E-03) number of electron 674.0000011 magnetization 0.4971969 augmentation part 200.2015919 magnetization 0.3441621 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.058279 electrons x Angstroem Tr[quadrupol] -14252.034614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction -3.067649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41527E-01 rms(broyden)= 0.41526E-01 rms(prec ) = 0.42493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4742 22.1398 7.5168 3.8731 3.8731 2.5982 2.5982 1.8527 1.1811 1.1811 1.2972 1.2972 1.0282 1.0282 0.8884 0.8884 0.6602 0.6602 0.7116 0.7116 0.6042 0.5648 0.5648 0.4747 0.4747 0.0952 0.3269 0.3269 0.3745 0.3461 0.3244 0.3017 0.2849 0.2729 0.2099 0.2573 0.2480 0.2446 0.2423 0.1881 0.1784 0.1637 0.1710 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.58463509 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407243.95579375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64084748 PAW double counting = 61643.23983618 -60022.04432665 entropy T*S EENTRO = -0.00021428 eigenvalues EBANDS = -2547.47400489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55622573 eV energy without entropy = -417.55601145 energy(sigma->0) = -417.55615430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10827 total energy-change (2. order) :-0.7156758E-01 (-0.1311248E-03) number of electron 674.0000011 magnetization 0.1315604 augmentation part 200.2024168 magnetization 0.0358320 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.066199 electrons x Angstroem Tr[quadrupol] -14251.971215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000128 eV added-field ion interaction -3.287040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20603E-01 rms(broyden)= 0.20603E-01 rms(prec ) = 0.21463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5025 22.5359 8.9386 3.8708 3.8708 2.6460 2.6460 2.0515 1.1828 1.1828 1.3033 1.3033 1.0588 1.0588 0.8882 0.8882 0.7740 0.7740 0.6612 0.6612 0.6274 0.5666 0.5666 0.4825 0.4825 0.0952 0.4027 0.3269 0.3269 0.3602 0.3412 0.3214 0.3008 0.2802 0.2099 0.2654 0.2572 0.2478 0.2448 0.2422 0.1881 0.1784 0.1637 0.1710 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.36521495 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407242.17009457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57215024 PAW double counting = 61642.34503382 -60021.13554361 entropy T*S EENTRO = -0.00031860 eigenvalues EBANDS = -2549.05703063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62779331 eV energy without entropy = -417.62747471 energy(sigma->0) = -417.62768711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10895 total energy-change (2. order) :-0.7435925E-01 (-0.9987650E-04) number of electron 674.0000011 magnetization 0.1692244 augmentation part 200.2054395 magnetization 0.1410018 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.075615 electrons x Angstroem Tr[quadrupol] -14251.913949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000167 eV added-field ion interaction -3.528946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13878E-01 rms(broyden)= 0.13877E-01 rms(prec ) = 0.15829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5245 22.4202 9.5749 3.5965 3.5965 2.3511 2.0069 1.7208 1.1044 1.1044 1.0629 0.9464 0.9464 0.8616 0.8616 0.6629 0.6629 0.7342 0.5415 0.5218 0.5218 0.4691 0.1247 0.3634 0.3634 0.3432 0.1638 0.1685 0.1667 0.1822 0.1887 0.3167 0.3117 0.2095 0.2810 0.2651 0.2651 0.2584 0.2419 0.2482 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.12327020 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407240.48232088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49864953 PAW double counting = 61641.13267976 -60019.92037416 entropy T*S EENTRO = -0.00009278 eigenvalues EBANDS = -2550.50675932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70215256 eV energy without entropy = -417.70205978 energy(sigma->0) = -417.70212164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10450 total energy-change (2. order) :-0.4317951E-01 (-0.2960744E-04) number of electron 674.0000011 magnetization 0.1758487 augmentation part 200.2070804 magnetization 0.1360445 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.081463 electrons x Angstroem Tr[quadrupol] -14251.918153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000194 eV added-field ion interaction -3.558826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12300E-01 rms(broyden)= 0.12299E-01 rms(prec ) = 0.14685E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5297 22.5239 10.3133 3.5972 3.5972 2.2959 2.2959 1.6675 1.1002 1.1002 0.9600 0.9600 1.0875 0.9773 0.9773 0.6704 0.6704 0.7605 0.5986 0.5245 0.5245 0.4602 0.1247 0.3958 0.3661 0.3391 0.3391 0.1639 0.1685 0.1667 0.1824 0.1887 0.2095 0.3168 0.2960 0.2806 0.2657 0.2592 0.2423 0.2514 0.2494 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.09336321 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407240.38622465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45325096 PAW double counting = 61644.30028877 -60023.11701803 entropy T*S EENTRO = -0.00021073 eigenvalues EBANDS = -2550.54157669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74533207 eV energy without entropy = -417.74512134 energy(sigma->0) = -417.74526183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10496 total energy-change (2. order) :-0.3297815E-01 (-0.1701746E-04) number of electron 674.0000011 magnetization 0.1385594 augmentation part 200.2075757 magnetization 0.0980830 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.087228 electrons x Angstroem Tr[quadrupol] -14251.932940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000223 eV added-field ion interaction -3.550427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94455E-02 rms(broyden)= 0.94453E-02 rms(prec ) = 0.10772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5361 22.5894 10.9361 3.5974 3.5974 2.3679 2.3679 1.5365 1.5365 1.0995 1.0995 0.9676 0.9676 1.0275 0.8565 0.8565 0.6676 0.6676 0.7023 0.5907 0.5104 0.5104 0.4760 0.1244 0.3623 0.3623 0.3498 0.1639 0.1683 0.1668 0.1827 0.1886 0.3255 0.3159 0.2097 0.2878 0.2683 0.2628 0.2628 0.2423 0.2486 0.2486 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.10173339 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407240.71107778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42292173 PAW double counting = 61645.41589255 -60024.24968567 entropy T*S EENTRO = -0.00019022 eigenvalues EBANDS = -2550.21069931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77831022 eV energy without entropy = -417.77812000 energy(sigma->0) = -417.77824682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9230 total energy-change (2. order) :-0.1108769E-01 (-0.8214183E-05) number of electron 674.0000011 magnetization 0.0995038 augmentation part 200.2077357 magnetization 0.0676887 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.092338 electrons x Angstroem Tr[quadrupol] -14251.961712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000249 eV added-field ion interaction -3.482916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75320E-02 rms(broyden)= 0.75319E-02 rms(prec ) = 0.83751E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5289 22.5949 11.2093 3.5951 3.5951 2.3953 2.3953 1.6960 1.6960 1.1011 1.1011 0.9667 0.9667 1.0382 0.8941 0.8941 0.6688 0.6688 0.7319 0.6011 0.5196 0.5196 0.4693 0.4516 0.1242 0.3622 0.3622 0.1640 0.1683 0.1667 0.1827 0.1886 0.3305 0.3305 0.3163 0.2097 0.2863 0.2691 0.2681 0.2611 0.2423 0.2468 0.2468 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.16921740 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407241.42769908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41661840 PAW double counting = 61644.41730475 -60023.26009242 entropy T*S EENTRO = -0.00023586 eigenvalues EBANDS = -2549.55730619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78939791 eV energy without entropy = -417.78916205 energy(sigma->0) = -417.78931929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8156 total energy-change (2. order) :-0.3070604E-02 (-0.4218284E-05) number of electron 674.0000011 magnetization 0.0491521 augmentation part 200.2075241 magnetization 0.0263099 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.096033 electrons x Angstroem Tr[quadrupol] -14251.995841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000270 eV added-field ion interaction -3.335782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50797E-02 rms(broyden)= 0.50796E-02 rms(prec ) = 0.57245E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5275 22.6235 11.3978 3.5905 3.5905 2.4886 2.4886 1.8676 1.8676 1.1037 1.1037 0.9684 0.9684 1.0383 0.9732 0.9732 0.6716 0.6716 0.7044 0.6822 0.6323 0.5135 0.5135 0.4678 0.1242 0.3676 0.3676 0.3387 0.3387 0.1639 0.1683 0.1668 0.1829 0.1887 0.3158 0.3124 0.2097 0.2859 0.2680 0.2631 0.2631 0.2423 0.2468 0.2468 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.31633107 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407242.25052680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41903887 PAW double counting = 61643.16528202 -60022.01179580 entropy T*S EENTRO = -0.00020522 eigenvalues EBANDS = -2548.88338774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79246851 eV energy without entropy = -417.79226330 energy(sigma->0) = -417.79240011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7629 total energy-change (2. order) :-0.1684212E-02 (-0.2975204E-05) number of electron 674.0000011 magnetization -0.0275581 augmentation part 200.2072287 magnetization -0.0400262 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.099274 electrons x Angstroem Tr[quadrupol] -14252.033794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000288 eV added-field ion interaction -3.152161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24691E-02 rms(broyden)= 0.24689E-02 rms(prec ) = 0.27624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4306 17.5875 10.5852 3.2937 3.2937 2.7086 2.3473 1.7816 0.8927 0.8927 1.1315 0.9655 0.9655 0.9060 0.7154 0.7154 0.8226 0.6558 0.6113 0.6113 0.4813 0.3978 0.3978 0.3719 0.3492 0.3293 0.1553 0.1623 0.1709 0.1672 0.1790 0.1875 0.3100 0.2998 0.2855 0.2669 0.2529 0.2417 0.2417 0.2478 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.49993356 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407243.20064668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42325645 PAW double counting = 61641.69629995 -60020.54394855 entropy T*S EENTRO = -0.00020761 eigenvalues EBANDS = -2548.12163493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79415272 eV energy without entropy = -417.79394511 energy(sigma->0) = -417.79408352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7055 total energy-change (2. order) :-0.7150624E-03 (-0.2418772E-05) number of electron 674.0000011 magnetization 0.0011626 augmentation part 200.2070148 magnetization 0.0073909 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.101660 electrons x Angstroem Tr[quadrupol] -14252.067214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000302 eV added-field ion interaction -2.924607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25090E-02 rms(broyden)= 0.25088E-02 rms(prec ) = 0.26224E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4342 17.8755 10.9758 3.3164 3.3164 2.8057 2.3298 1.8074 1.2713 1.0023 1.0023 0.8409 0.8409 0.9722 0.7158 0.7158 0.8261 0.7986 0.6005 0.6005 0.5845 0.3931 0.3931 0.3855 0.3651 0.3421 0.3271 0.1538 0.1625 0.1670 0.1716 0.1779 0.1875 0.3060 0.2892 0.2843 0.2662 0.2528 0.2417 0.2417 0.2474 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.72747350 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407243.97893045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42715985 PAW double counting = 61640.39405879 -60019.24411015 entropy T*S EENTRO = -0.00018165 eigenvalues EBANDS = -2547.57313277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79486779 eV energy without entropy = -417.79468614 energy(sigma->0) = -417.79480724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7018 total energy-change (2. order) :-0.6073720E-03 (-0.1433842E-05) number of electron 674.0000011 magnetization -0.0038981 augmentation part 200.2066086 magnetization -0.0048226 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.104064 electrons x Angstroem Tr[quadrupol] -14252.109343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000317 eV added-field ion interaction -2.372789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16134E-02 rms(broyden)= 0.16132E-02 rms(prec ) = 0.19658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4258 17.9647 11.0933 3.2965 3.2965 2.9669 2.3429 1.7351 1.5661 0.8313 0.8313 1.0291 1.0291 0.9550 0.9550 0.7052 0.7052 0.7966 0.6128 0.6128 0.5943 0.4219 0.3983 0.3983 0.1389 0.3779 0.3587 0.1630 0.1665 0.1721 0.1767 0.1879 0.3344 0.3100 0.3064 0.2883 0.2711 0.2661 0.2536 0.2408 0.2408 0.2485 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.27927725 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407244.50572340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42888332 PAW double counting = 61640.11828074 -60018.96933236 entropy T*S EENTRO = -0.00020695 eigenvalues EBANDS = -2547.59944886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79547516 eV energy without entropy = -417.79526821 energy(sigma->0) = -417.79540618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6613 total energy-change (2. order) :-0.3675662E-03 (-0.5684822E-06) number of electron 674.0000011 magnetization -0.0032982 augmentation part 200.2066346 magnetization -0.0022583 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.105395 electrons x Angstroem Tr[quadrupol] -14252.145981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000325 eV added-field ion interaction -1.774221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13647E-02 rms(broyden)= 0.13645E-02 rms(prec ) = 0.18071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 17.9026 11.1408 3.2685 3.2685 3.2128 2.3786 2.0928 1.5611 0.8745 0.8745 0.9875 0.9875 1.1124 0.9248 0.9248 0.7051 0.7051 0.6196 0.6196 0.5958 0.5368 0.3994 0.3994 0.3881 0.1378 0.3588 0.3495 0.1627 0.1665 0.1726 0.1770 0.1875 0.3223 0.2140 0.3040 0.2891 0.2802 0.2663 0.2612 0.2417 0.2454 0.2454 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.87783736 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407244.77407904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42958575 PAW double counting = 61639.95461673 -60018.80736826 entropy T*S EENTRO = -0.00020860 eigenvalues EBANDS = -2547.92902176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79584272 eV energy without entropy = -417.79563413 energy(sigma->0) = -417.79577319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5920 total energy-change (2. order) :-0.1489072E-03 (-0.4376386E-06) number of electron 674.0000011 magnetization 0.0040695 augmentation part 200.2064887 magnetization 0.0049001 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.106108 electrons x Angstroem Tr[quadrupol] -14252.200132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000329 eV added-field ion interaction -0.836459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74330E-03 rms(broyden)= 0.74289E-03 rms(prec ) = 0.81104E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4214 18.1415 11.2328 3.2311 3.2311 3.3256 2.4162 2.2649 1.7726 0.8984 0.8984 1.1452 0.9921 0.9921 0.9364 0.9364 0.6908 0.6908 0.7042 0.5984 0.5984 0.5939 0.4923 0.1144 0.4035 0.4035 0.3816 0.3586 0.3463 0.1638 0.1659 0.1742 0.1742 0.1841 0.1888 0.3203 0.3035 0.2892 0.2763 0.2650 0.2637 0.2423 0.2423 0.2484 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81559451 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407245.09466999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43085281 PAW double counting = 61639.55704646 -60018.40973760 entropy T*S EENTRO = -0.00019652 eigenvalues EBANDS = -2548.54767639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79599163 eV energy without entropy = -417.79579511 energy(sigma->0) = -417.79592612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6396 total energy-change (2. order) :-0.5437854E-04 (-0.3605353E-06) number of electron 674.0000011 magnetization -0.0006899 augmentation part 200.2065001 magnetization -0.0013095 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.109095 electrons x Angstroem Tr[quadrupol] -14251.983932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000348 eV added-field ion interaction -5.091485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19631E-02 rms(broyden)= 0.19629E-02 rms(prec ) = 0.28535E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1449 12.5905 3.5464 3.5464 2.5257 2.5257 2.2708 2.2708 1.6069 0.9339 0.9339 0.9811 0.9811 1.0735 0.8345 0.8345 0.7073 0.5506 0.5506 0.6338 0.5613 0.5304 0.0500 0.3952 0.3850 0.3631 0.1637 0.1662 0.1731 0.1731 0.1941 0.3314 0.3184 0.2304 0.2941 0.2883 0.2795 0.2673 0.2503 0.2417 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.56054999 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407245.24977564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43120236 PAW double counting = 61639.52126466 -60018.37433079 entropy T*S EENTRO = -0.00020414 eigenvalues EBANDS = -2544.13754754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79604601 eV energy without entropy = -417.79584187 energy(sigma->0) = -417.79597796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4229 total energy-change (2. order) :-0.6692659E-05 (-0.1387816E-06) number of electron 674.0000011 magnetization -0.0006899 augmentation part 200.2065001 magnetization -0.0013095 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.111283 electrons x Angstroem Tr[quadrupol] -14251.883235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000362 eV added-field ion interaction -7.185728 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.46629273 Ewald energy TEWEN = 357344.50216178 -Hartree energ DENC = -407245.33542257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43142473 PAW double counting = 61639.41707624 -60018.27045325 entropy T*S EENTRO = -0.00020581 eigenvalues EBANDS = -2541.95755986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79605270 eV energy without entropy = -417.79584689 energy(sigma->0) = -417.79598410 -------------------------------------------------------------------------------------------------------- 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 -73.8451 2 -73.8454 3 -73.8428 4 -73.8434 5 -73.8320 6 -73.8195 7 -73.8287 8 -73.8372 9 -73.8470 10 -73.8387 11 -73.8510 12 -73.8219 13 -73.8443 14 -73.8453 15 -73.8505 16 -73.8410 17 -74.3729 18 -74.3747 19 -74.3595 20 -74.3466 21 -74.3735 22 -74.3668 23 -74.3554 24 -74.3712 25 -74.3398 26 -74.3638 27 -74.3609 28 -74.3659 29 -74.3781 30 -74.3719 31 -74.3671 32 -74.3376 33 -74.3645 34 -74.3505 35 -74.3698 36 -74.3729 37 -74.3678 38 -74.3638 39 -74.3667 40 -74.3701 41 -74.3445 42 -74.3541 43 -74.3494 44 -74.3448 45 -74.3406 46 -74.3613 47 -74.3941 48 -74.3591 49 -73.8397 50 -73.8610 51 -73.8411 52 -73.8706 53 -74.2088 54 -73.8362 55 -73.8471 56 -73.8663 57 -73.8718 58 -73.8556 59 -73.8587 60 -73.8554 61 -73.8701 62 -73.8355 63 -73.8312 64 -73.8722 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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) -37.86311 E6 (eV) : -20.0298 E8 (eV) : -17.8333 % 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 392816.31847392595.95014************ -243.14772 -170.12532 146.62413 Hartree403112.76511402903.96159************ -202.14842 -137.39696 106.78739 E(xc) -2991.81410 -2991.70879 -3010.12479 -0.14675 -0.21533 0.13276 Local ************************814679.31234 443.40124 309.36616 -247.14224 n-local 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-.185E+02 0.789E-03 -.205E-03 0.366E-01 ----------------------------------------------------------------------------------------------- -.345E+02 -.121E+02 0.387E+02 0.739E-12 0.391E-12 -.523E-11 0.345E+02 0.121E+02 -.302E+02 0.164E-02 -.283E-02 -.850E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.95884 6.34524 0.05698 -0.001941 0.000786 -0.025907 9.57367 8.74678 0.05689 0.003287 0.006975 -0.031869 8.18846 6.34568 0.06122 0.001012 0.003001 0.003186 6.80218 8.74681 0.06117 -0.002409 -0.000808 0.006506 12.34386 3.94450 0.05701 -0.001102 0.002967 -0.028994 10.95933 1.54612 0.05612 0.000134 0.004380 -0.023043 9.57482 3.94480 0.05760 -0.000391 0.005130 -0.015103 2.64325 1.54525 0.05481 0.001601 0.006798 -0.044514 15.11678 8.74683 0.06129 0.006399 0.001496 0.010323 13.72972 6.34566 0.05987 0.000397 0.007090 -0.014581 12.34413 8.74602 0.05970 -0.001858 0.005892 -0.015013 5.41615 6.34574 0.05892 0.003647 0.001300 0.002343 8.18836 1.54509 0.05740 0.001163 0.005732 -0.018196 6.80257 3.94481 0.06174 0.002859 0.007454 0.008257 5.41527 1.54449 0.06015 0.002136 0.002038 -0.014901 4.02916 3.94397 0.06009 0.005839 0.002889 -0.012826 12.34476 7.14478 2.35213 -0.001225 -0.006896 -0.045240 10.95875 4.74324 2.35217 -0.008088 -0.006172 -0.035830 9.57197 7.14743 2.35130 -0.007570 -0.003267 -0.039158 13.73424 4.74507 2.35111 -0.018335 -0.008612 -0.073875 10.95837 9.54470 2.35380 -0.000865 -0.005569 -0.036262 4.03220 2.34457 2.35313 -0.008076 -0.010262 -0.057154 8.18827 9.54543 2.34847 -0.001401 -0.006184 -0.045967 12.34598 2.34271 2.34980 -0.011192 -0.014989 -0.050052 8.18191 4.74676 2.35855 0.003685 0.005381 -0.021636 6.79707 7.14041 2.36190 -0.003164 0.003704 0.004889 5.41484 4.74572 2.36100 0.007395 -0.005338 -0.043504 15.11975 7.14088 2.35905 0.005030 0.008793 -0.018964 9.57226 2.34417 2.35264 0.005946 -0.012108 -0.041732 13.72936 9.54314 2.35239 0.000566 -0.005103 -0.034681 6.79845 2.34472 2.35457 0.007181 -0.009128 -0.040082 16.50275 9.53778 2.35771 0.000481 -0.027449 -0.003781 5.41880 3.13875 4.61240 0.009841 -0.022666 -0.012666 4.02811 5.53713 4.60938 -0.015537 -0.008339 0.023495 2.64007 3.13755 4.59750 -0.050113 -0.022049 -0.024331 12.34052 5.53287 4.59806 -0.019240 -0.006322 0.002629 6.80347 0.73963 4.60329 0.007510 0.002933 0.035442 10.95577 7.93511 4.60302 0.001369 -0.007024 0.025851 4.02657 0.73749 4.60108 -0.003781 -0.000724 0.026876 13.72830 7.94069 4.60305 -0.001029 0.009578 0.031855 9.57073 5.53254 4.60531 -0.017187 0.008613 0.048488 8.18849 3.14156 4.60730 0.017317 -0.003516 0.022818 6.79405 5.54171 4.62892 0.003773 -0.009520 0.072138 10.95491 3.13669 4.60815 -0.006762 -0.005161 0.038166 8.18600 7.93892 4.60390 0.007116 -0.012056 0.059072 1.25283 0.73742 4.59934 -0.009635 -0.015230 0.026098 5.41538 7.92114 4.63460 -0.007298 -0.031973 0.133950 9.57349 0.74038 4.59913 0.012635 -0.018042 0.032819 6.81200 3.90849 6.90998 -0.005919 -0.041959 -0.005517 5.41265 1.52097 6.89990 0.007944 -0.013373 0.026076 4.01159 3.90062 6.87907 -0.038292 -0.058727 -0.077498 8.18384 1.52678 6.90995 -0.000717 -0.002269 0.024561 5.39666 6.31444 6.94341 0.005049 -0.085059 -0.048968 15.10311 8.74647 6.89401 -0.001139 -0.006342 0.046210 13.69995 6.33357 6.88006 -0.021352 -0.014375 -0.024045 12.33615 8.73247 6.89999 -0.002993 0.013830 0.012048 2.63934 1.52476 6.89907 -0.009701 -0.014151 0.019826 12.33583 3.92518 6.90061 -0.015439 -0.003281 0.030718 10.95642 1.52912 6.90347 -0.011811 0.005135 0.021109 9.57272 3.92411 6.92795 -0.009982 0.007343 0.048344 9.56984 8.72746 6.90015 -0.011888 -0.010035 0.011213 8.20135 6.32736 6.91498 -0.031991 -0.000126 -0.030682 6.80814 8.73923 6.90072 -0.004688 -0.019117 0.043188 10.95428 6.32716 6.90325 -0.027457 -0.005472 0.017147 8.79273 3.23887 9.23542 0.149916 -0.243807 0.036637 8.33607 5.59636 9.06968 0.113335 0.318892 -0.363513 5.64558 5.14734 9.42130 0.269244 -0.546624 0.275189 5.44279 6.68699 9.46389 -0.033354 0.300534 0.300043 8.38337 5.72789 10.06868 -0.117251 -0.084810 0.028670 5.04512 5.87732 9.10055 -0.277915 0.899345 -0.359453 8.84753 3.26725 10.24237 -0.287752 0.130349 -0.455050 6.46069 4.12081 10.26122 0.912851 -0.105193 -0.031960 7.83620 4.39840 10.79298 -0.468816 -0.239130 0.710366 ----------------------------------------------------------------------------------- total drift: 0.000268 -0.000232 -0.013861 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.6591610464 eV energy without entropy= -455.6589552359 energy(sigma->0) = -455.65909244 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.204 7.792 6 0.375 0.213 7.205 7.793 7 0.375 0.213 7.204 7.792 8 0.374 0.214 7.203 7.791 9 0.375 0.214 7.202 7.790 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.201 7.791 12 0.376 0.213 7.202 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.790 15 0.375 0.214 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.366 0.274 7.197 7.837 18 0.366 0.274 7.195 7.835 19 0.366 0.273 7.198 7.837 20 0.365 0.274 7.200 7.840 21 0.366 0.274 7.197 7.837 22 0.366 0.274 7.197 7.837 23 0.366 0.274 7.198 7.838 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.200 7.838 26 0.365 0.273 7.197 7.835 27 0.366 0.274 7.198 7.837 28 0.366 0.274 7.197 7.836 29 0.366 0.274 7.195 7.834 30 0.366 0.274 7.197 7.837 31 0.366 0.274 7.197 7.837 32 0.365 0.272 7.200 7.838 33 0.366 0.274 7.199 7.839 34 0.366 0.275 7.201 7.842 35 0.366 0.275 7.199 7.840 36 0.366 0.275 7.198 7.839 37 0.366 0.273 7.199 7.837 38 0.365 0.273 7.199 7.837 39 0.365 0.273 7.198 7.837 40 0.366 0.274 7.198 7.839 41 0.365 0.272 7.201 7.839 42 0.366 0.273 7.199 7.838 43 0.366 0.274 7.198 7.837 44 0.366 0.273 7.201 7.840 45 0.365 0.272 7.202 7.840 46 0.366 0.273 7.199 7.838 47 0.367 0.275 7.192 7.833 48 0.366 0.273 7.199 7.839 49 0.372 0.215 7.217 7.804 50 0.376 0.215 7.203 7.795 51 0.374 0.213 7.217 7.804 52 0.377 0.218 7.203 7.798 53 0.357 0.242 7.168 7.768 54 0.375 0.214 7.210 7.799 55 0.374 0.213 7.213 7.799 56 0.376 0.216 7.202 7.794 57 0.376 0.216 7.201 7.794 58 0.376 0.215 7.203 7.794 59 0.376 0.216 7.202 7.794 60 0.379 0.221 7.208 7.808 61 0.376 0.216 7.201 7.793 62 0.380 0.220 7.217 7.818 63 0.375 0.213 7.209 7.797 64 0.376 0.217 7.202 7.794 65 1.120 0.617 0.326 2.062 66 1.130 0.648 0.330 2.108 67 1.147 0.771 0.355 2.273 68 1.179 0.635 0.357 2.171 69 0.151 0.633 0.000 0.784 70 0.148 0.640 0.000 0.788 71 0.151 0.632 0.000 0.783 72 0.152 0.628 0.000 0.781 73 0.517 0.674 0.098 1.289 -------------------------------------------------- tot 29.39 21.53 462.32 513.25 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.000 0.000 2 -0.000 -0.000 -0.000 -0.000 3 -0.000 -0.000 -0.000 -0.000 4 -0.000 -0.000 -0.000 -0.000 5 -0.000 -0.000 -0.000 -0.000 6 -0.000 -0.000 -0.000 -0.000 7 -0.000 -0.000 -0.000 -0.000 8 -0.000 -0.000 -0.000 -0.000 9 -0.000 -0.000 -0.000 -0.000 10 0.000 -0.000 -0.000 -0.000 11 -0.000 -0.000 -0.000 -0.000 12 0.000 0.000 0.000 0.000 13 -0.000 -0.000 -0.000 -0.000 14 -0.000 -0.000 -0.000 -0.000 15 -0.000 -0.000 -0.000 -0.000 16 -0.000 -0.000 -0.000 -0.000 17 0.000 0.000 0.000 0.000 18 0.000 -0.000 0.000 0.000 19 0.000 0.000 0.000 0.000 20 0.000 -0.000 -0.000 -0.000 21 0.000 0.000 -0.000 -0.000 22 0.000 0.000 0.000 0.000 23 0.000 0.000 0.000 0.000 24 0.000 -0.000 0.000 0.000 25 0.000 -0.000 -0.000 -0.000 26 0.000 0.000 0.000 0.000 27 0.000 0.000 0.000 0.000 28 0.000 -0.000 0.000 0.000 29 -0.000 -0.000 -0.000 -0.000 30 0.000 -0.000 -0.000 -0.000 31 0.000 -0.000 -0.000 -0.000 32 0.000 -0.000 -0.000 -0.000 33 0.000 -0.000 0.000 0.000 34 0.000 -0.000 0.000 0.000 35 -0.000 -0.000 0.000 0.000 36 0.000 -0.000 0.000 0.000 37 -0.000 -0.000 -0.000 -0.000 38 0.000 -0.000 0.000 0.000 39 0.000 0.000 0.000 0.000 40 0.000 -0.000 0.000 0.000 41 0.000 -0.000 0.000 0.000 42 -0.000 -0.000 -0.000 -0.000 43 0.000 -0.000 0.000 0.000 44 -0.000 -0.000 0.000 0.000 45 0.000 0.000 0.000 0.000 46 0.000 -0.000 0.000 0.000 47 0.000 -0.000 0.000 0.000 48 -0.000 -0.000 -0.000 -0.000 49 -0.000 -0.000 -0.000 -0.000 50 -0.000 -0.000 -0.000 -0.000 51 -0.000 -0.000 -0.000 -0.000 52 -0.000 -0.000 -0.000 -0.000 53 -0.000 -0.000 -0.000 -0.000 54 -0.000 -0.000 0.000 0.000 55 -0.000 -0.000 0.000 -0.000 56 -0.000 -0.000 -0.000 -0.000 57 -0.000 -0.000 -0.000 -0.000 58 -0.000 -0.000 -0.000 -0.000 59 -0.000 -0.000 -0.000 -0.000 60 -0.000 -0.000 -0.000 -0.000 61 0.000 -0.000 0.000 0.000 62 0.000 -0.000 0.000 0.000 63 -0.000 -0.000 0.000 0.000 64 -0.000 -0.000 -0.000 -0.000 65 -0.000 -0.000 0.000 -0.000 66 0.000 0.000 0.000 0.000 67 0.000 -0.000 -0.000 -0.000 68 -0.000 -0.000 -0.000 -0.000 69 0.000 0.000 0.000 0.000 70 -0.000 -0.000 -0.000 -0.000 71 0.000 0.000 0.000 0.000 72 0.000 0.000 0.000 0.000 73 -0.000 0.000 0.000 0.000 -------------------------------------------------- tot -0.00 -0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5586.955 User time (sec): 4492.165 System time (sec): 1094.791 Elapsed time (sec): 5588.693 Maximum memory used (kb): 214072. Average memory used (kb): N/A Minor page faults: 165704 Major page faults: 0 Voluntary context switches: 2953