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 2024.09.16 11:30:10 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 0.003- 10 2.77 3 2.77 11 2.77 7 2.77 5 2.77 2 2.77 17 2.77 19 2.77 18 2.77 2 0.408 0.911 0.003- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.77 19 2.77 21 2.77 3 0.408 0.661 0.003- 1 2.77 14 2.77 2 2.77 7 2.77 12 2.77 4 2.77 19 2.77 25 2.77 26 2.77 4 0.158 0.911 0.003- 8 2.77 2 2.77 6 2.77 9 2.77 12 2.77 3 2.77 23 2.77 32 2.77 26 2.77 5 0.908 0.411 0.003- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 24 2.77 18 2.77 20 2.77 6 0.908 0.161 0.003- 5 2.77 7 2.77 8 2.77 13 2.77 4 2.77 9 2.77 24 2.77 29 2.77 32 2.77 7 0.658 0.411 0.003- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.77 29 2.77 25 2.77 8 0.158 0.161 0.003- 4 2.77 6 2.77 16 2.77 5 2.77 2 2.77 15 2.77 24 2.77 23 2.77 22 2.77 9 0.908 0.911 0.003- 13 2.77 6 2.77 11 2.77 12 2.77 4 2.77 10 2.77 30 2.77 32 2.77 28 2.77 10 0.908 0.661 0.003- 1 2.77 11 2.77 5 2.77 16 2.77 12 2.77 9 2.77 17 2.77 20 2.77 28 2.77 11 0.658 0.911 0.003- 2 2.77 1 2.77 15 2.77 10 2.77 13 2.77 9 2.77 30 2.77 17 2.77 21 2.77 12 0.158 0.661 0.003- 9 2.77 3 2.77 4 2.77 10 2.77 14 2.77 16 2.77 26 2.77 28 2.77 27 2.77 13 0.658 0.161 0.003- 9 2.77 14 2.77 6 2.77 7 2.77 11 2.77 15 2.77 29 2.77 30 2.77 31 2.77 14 0.408 0.411 0.003- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 25 2.77 31 2.77 27 2.77 15 0.408 0.161 0.003- 2 2.77 11 2.77 16 2.77 8 2.77 14 2.77 13 2.77 22 2.77 31 2.77 21 2.77 16 0.158 0.411 0.003- 8 2.77 15 2.77 5 2.77 10 2.77 12 2.77 14 2.77 20 2.77 22 2.77 27 2.77 17 0.741 0.744 0.081- 40 2.76 38 2.77 36 2.77 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77 28 2.77 10 2.77 11 2.77 1 2.77 18 0.741 0.494 0.081- 36 2.76 41 2.76 29 2.77 24 2.77 17 2.77 19 2.77 20 2.77 25 2.77 7 2.77 5 2.77 1 2.77 44 2.77 19 0.491 0.744 0.081- 38 2.76 45 2.77 23 2.77 21 2.77 17 2.77 18 2.77 25 2.77 26 2.77 3 2.77 2 2.77 1 2.77 41 2.77 20 0.991 0.494 0.081- 36 2.76 35 2.77 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77 18 2.77 16 2.77 10 2.77 5 2.77 34 2.78 21 0.491 0.994 0.081- 39 2.77 37 2.77 19 2.77 23 2.77 30 2.77 17 2.77 22 2.77 31 2.77 2 2.77 11 2.77 15 2.77 38 2.77 22 0.241 0.244 0.081- 35 2.76 39 2.77 31 2.77 27 2.77 20 2.77 21 2.77 23 2.77 24 2.77 15 2.77 16 2.77 8 2.77 33 2.78 23 0.241 0.994 0.081- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77 26 2.77 4 2.77 2 2.77 8 2.77 24 0.991 0.244 0.081- 35 2.76 44 2.77 46 2.77 18 2.77 23 2.77 29 2.77 22 2.77 20 2.77 32 2.77 6 2.77 8 2.77 5 2.77 25 0.491 0.494 0.081- 41 2.76 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77 42 2.77 14 2.77 3 2.77 7 2.77 43 2.79 26 0.241 0.744 0.081- 45 2.76 27 2.77 28 2.77 25 2.77 32 2.77 19 2.77 23 2.77 12 2.77 3 2.77 4 2.77 47 2.77 43 2.79 27 0.241 0.494 0.081- 26 2.77 28 2.77 20 2.77 25 2.77 22 2.77 31 2.77 16 2.77 12 2.77 14 2.77 34 2.78 33 2.78 43 2.78 28 0.991 0.744 0.081- 40 2.77 27 2.77 26 2.77 20 2.77 32 2.77 17 2.77 30 2.77 12 2.77 10 2.77 9 2.77 47 2.77 34 2.78 29 0.741 0.244 0.081- 44 2.76 48 2.76 18 2.77 31 2.77 24 2.77 30 2.77 25 2.77 32 2.77 42 2.77 13 2.77 7 2.77 6 2.77 30 0.741 0.994 0.081- 48 2.76 37 2.77 40 2.77 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77 28 2.77 11 2.77 9 2.77 13 2.77 31 0.491 0.244 0.081- 42 2.77 37 2.77 22 2.77 25 2.77 27 2.77 21 2.77 29 2.77 30 2.77 15 2.77 14 2.77 13 2.77 33 2.77 32 0.991 0.994 0.081- 46 2.76 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.77 29 2.77 9 2.77 4 2.77 6 2.77 47 2.79 33 0.325 0.327 0.159- 42 2.76 43 2.76 37 2.77 34 2.77 31 2.77 39 2.78 35 2.78 22 2.78 27 2.78 51 2.79 50 2.81 49 2.81 34 0.075 0.577 0.159- 43 2.76 47 2.76 33 2.77 40 2.78 35 2.78 27 2.78 36 2.78 20 2.78 28 2.78 55 2.79 51 2.80 53 2.81 35 0.075 0.326 0.158- 24 2.76 22 2.76 20 2.77 36 2.77 39 2.77 44 2.77 46 2.77 34 2.78 33 2.78 51 2.79 58 2.81 57 2.81 36 0.825 0.576 0.158- 18 2.76 20 2.76 35 2.77 44 2.77 17 2.77 41 2.77 38 2.77 40 2.78 34 2.78 55 2.79 64 2.81 58 2.81 37 0.575 0.077 0.158- 30 2.77 21 2.77 40 2.77 31 2.77 33 2.77 48 2.77 42 2.77 39 2.78 38 2.78 52 2.80 50 2.80 56 2.81 38 0.574 0.826 0.158- 19 2.76 17 2.77 45 2.77 40 2.77 41 2.77 21 2.77 36 2.77 39 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.324 0.077 0.158- 23 2.76 21 2.77 22 2.77 35 2.77 45 2.77 46 2.77 38 2.77 37 2.78 33 2.78 50 2.80 57 2.80 61 2.81 40 0.824 0.827 0.158- 17 2.76 28 2.77 30 2.77 37 2.77 38 2.77 47 2.77 34 2.78 48 2.78 36 2.78 54 2.79 55 2.80 56 2.81 41 0.575 0.576 0.158- 25 2.76 42 2.76 18 2.76 36 2.77 44 2.77 19 2.77 38 2.77 45 2.77 43 2.78 62 2.80 64 2.81 60 2.82 42 0.574 0.327 0.159- 33 2.76 41 2.76 31 2.77 43 2.77 44 2.77 25 2.77 29 2.77 37 2.77 48 2.78 49 2.80 60 2.81 52 2.81 43 0.324 0.577 0.159- 34 2.76 47 2.76 33 2.76 42 2.77 45 2.77 41 2.78 27 2.78 25 2.79 26 2.79 62 2.80 53 2.82 49 2.82 44 0.825 0.326 0.158- 29 2.76 48 2.76 24 2.77 46 2.77 36 2.77 42 2.77 41 2.77 18 2.77 35 2.77 58 2.80 60 2.81 59 2.81 45 0.324 0.826 0.158- 26 2.76 19 2.77 23 2.77 47 2.77 38 2.77 43 2.77 39 2.77 41 2.77 46 2.77 63 2.80 61 2.80 62 2.81 46 0.074 0.076 0.158- 32 2.76 23 2.76 48 2.77 44 2.77 24 2.77 45 2.77 39 2.77 35 2.77 47 2.78 57 2.80 63 2.80 59 2.81 47 0.075 0.826 0.159- 34 2.76 43 2.76 45 2.77 28 2.77 40 2.77 26 2.77 46 2.78 48 2.78 32 2.79 54 2.80 63 2.80 53 2.81 48 0.824 0.077 0.158- 32 2.76 30 2.76 44 2.76 29 2.76 46 2.77 37 2.77 42 2.78 40 2.78 47 2.78 54 2.80 52 2.81 59 2.81 49 0.410 0.407 0.238- 52 2.76 60 2.77 50 2.78 62 2.79 51 2.80 42 2.80 33 2.81 53 2.81 43 2.82 50 0.409 0.158 0.238- 56 2.76 61 2.76 57 2.77 51 2.77 52 2.77 49 2.78 39 2.80 37 2.80 33 2.81 51 0.158 0.407 0.238- 57 2.76 58 2.76 50 2.77 35 2.79 33 2.79 55 2.80 53 2.80 49 2.80 34 2.80 52 0.659 0.158 0.238- 54 2.74 49 2.76 56 2.77 59 2.77 50 2.77 60 2.78 37 2.80 48 2.81 42 2.81 53 0.157 0.660 0.239- 68 2.51 67 2.74 54 2.78 63 2.78 55 2.79 51 2.80 62 2.81 34 2.81 49 2.81 47 2.81 43 2.82 54 0.906 0.911 0.237- 52 2.74 59 2.76 56 2.77 53 2.78 55 2.79 40 2.79 63 2.80 47 2.80 48 2.80 55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.79 53 2.79 54 2.79 34 2.79 51 2.80 40 2.80 56 0.657 0.909 0.238- 50 2.76 55 2.76 61 2.76 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81 37 2.81 57 0.158 0.158 0.238- 63 2.75 51 2.76 59 2.77 61 2.77 50 2.77 58 2.77 46 2.80 39 2.80 35 2.81 58 0.908 0.408 0.238- 60 2.75 51 2.76 59 2.77 55 2.77 64 2.77 57 2.77 44 2.80 35 2.81 36 2.81 59 0.908 0.159 0.238- 54 2.76 60 2.76 58 2.77 63 2.77 57 2.77 52 2.77 46 2.81 48 2.81 44 2.81 60 0.659 0.409 0.238- 65 2.42 58 2.75 59 2.76 64 2.77 49 2.77 62 2.77 52 2.78 44 2.81 42 2.81 41 2.82 61 0.408 0.909 0.238- 62 2.75 63 2.76 50 2.76 56 2.76 57 2.77 64 2.77 38 2.80 45 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.30 64 2.75 61 2.75 60 2.77 63 2.78 49 2.79 41 2.80 43 2.80 53 2.81 45 2.81 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 53 2.78 62 2.78 54 2.80 45 2.80 47 2.80 46 2.80 64 0.658 0.659 0.238- 62 2.75 55 2.75 60 2.77 58 2.77 56 2.77 61 2.77 41 2.81 36 2.81 38 2.81 65 0.627 0.336 0.313- 71 1.23 60 2.42 66 0.463 0.588 0.313- 69 0.97 62 2.30 67 0.241 0.545 0.324- 70 0.93 68 1.45 72 1.47 53 2.74 68 0.152 0.694 0.324- 70 0.90 67 1.45 53 2.51 69 0.462 0.565 0.345- 66 0.97 70 0.153 0.615 0.316- 68 0.90 67 0.93 71 0.627 0.356 0.355- 65 1.23 72 0.374 0.454 0.348- 67 1.47 73 0.478 0.449 0.370- 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) 0.657597800 0.660533350 0.002780900 0.407597600 0.910534250 0.002780920 0.407598970 0.660533090 0.002781990 0.157597630 0.910535060 0.002781870 0.907596970 0.410532080 0.002780750 0.907597550 0.160534750 0.002780440 0.657599850 0.410532650 0.002780960 0.157596900 0.160533190 0.002780410 0.907596860 0.910534710 0.002781800 0.907596570 0.660532950 0.002781810 0.657596880 0.910533170 0.002781740 0.157597640 0.660533850 0.002780930 0.657598670 0.160533000 0.002780800 0.407599570 0.410532460 0.002782010 0.407597320 0.160532670 0.002781840 0.157597220 0.410531650 0.002781800 0.740930220 0.743865330 0.080694930 0.740931420 0.493863360 0.080694650 0.490928440 0.743868310 0.080694320 0.990935440 0.493867100 0.080695540 0.490930410 0.993864120 0.080695400 0.240933780 0.243866720 0.080695580 0.240932010 0.993864270 0.080693520 0.990931290 0.243864570 0.080693750 0.490921930 0.493867520 0.080697670 0.240929030 0.743857580 0.080698280 0.240927910 0.493868110 0.080699220 0.990937530 0.743858020 0.080697620 0.740928580 0.243865840 0.080695130 0.740929980 0.993862610 0.080694860 0.490926620 0.243866400 0.080696010 0.990934990 0.993856270 0.080696580 0.324957840 0.326713470 0.158875780 0.074963050 0.576721830 0.159018910 0.074523170 0.326481850 0.158274670 0.824551310 0.575961450 0.158241960 0.574601760 0.076610650 0.158395210 0.574438880 0.826231000 0.158393880 0.324322020 0.076516230 0.158333310 0.824233740 0.826596020 0.158349730 0.574527050 0.576142950 0.158361160 0.574075500 0.327036160 0.158561320 0.323986030 0.576555960 0.159225920 0.824537080 0.326120530 0.158416960 0.324425470 0.826371910 0.158353070 0.074153250 0.076451820 0.158270650 0.074827750 0.825744500 0.158854030 0.824487830 0.076860440 0.158213620 0.410425110 0.407229020 0.238472770 0.408616870 0.157524150 0.237630080 0.157726130 0.407128800 0.237545410 0.658613850 0.158087530 0.237730630 0.156685320 0.660176120 0.238805860 0.906067490 0.910765550 0.237347860 0.905530520 0.659392870 0.237230970 0.657459220 0.909021000 0.237721600 0.158166090 0.158260660 0.237617280 0.907805340 0.408470530 0.237648570 0.908328190 0.158807780 0.237855460 0.659369780 0.408588680 0.238084010 0.408256460 0.908703140 0.237734750 0.410212090 0.659345800 0.237926230 0.158613590 0.910060360 0.237587940 0.658179870 0.658721460 0.237839310 0.627432030 0.335675260 0.313430560 0.462834120 0.587655510 0.313274670 0.241242490 0.544565380 0.324341590 0.151507490 0.694442250 0.324175640 0.462123510 0.565485050 0.345421370 0.153016660 0.615183410 0.316136580 0.627371080 0.356200150 0.355184850 0.374330240 0.454253500 0.347592140 0.478185340 0.449099680 0.369671030 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) 0.65759780 0.66053335 0.00278090 0.40759760 0.91053425 0.00278092 0.40759897 0.66053309 0.00278199 0.15759763 0.91053506 0.00278187 0.90759697 0.41053208 0.00278075 0.90759755 0.16053475 0.00278044 0.65759985 0.41053265 0.00278096 0.15759690 0.16053319 0.00278041 0.90759686 0.91053471 0.00278180 0.90759657 0.66053295 0.00278181 0.65759688 0.91053317 0.00278174 0.15759764 0.66053385 0.00278093 0.65759867 0.16053300 0.00278080 0.40759957 0.41053246 0.00278201 0.40759732 0.16053267 0.00278184 0.15759722 0.41053165 0.00278180 0.74093022 0.74386533 0.08069493 0.74093142 0.49386336 0.08069465 0.49092844 0.74386831 0.08069432 0.99093544 0.49386710 0.08069554 0.49093041 0.99386412 0.08069540 0.24093378 0.24386672 0.08069558 0.24093201 0.99386427 0.08069352 0.99093129 0.24386457 0.08069375 0.49092193 0.49386752 0.08069767 0.24092903 0.74385758 0.08069828 0.24092791 0.49386811 0.08069922 0.99093753 0.74385802 0.08069762 0.74092858 0.24386584 0.08069513 0.74092998 0.99386261 0.08069486 0.49092662 0.24386640 0.08069601 0.99093499 0.99385627 0.08069658 0.32495784 0.32671347 0.15887578 0.07496305 0.57672183 0.15901891 0.07452317 0.32648185 0.15827467 0.82455131 0.57596145 0.15824196 0.57460176 0.07661065 0.15839521 0.57443888 0.82623100 0.15839388 0.32432202 0.07651623 0.15833331 0.82423374 0.82659602 0.15834973 0.57452705 0.57614295 0.15836116 0.57407550 0.32703616 0.15856132 0.32398603 0.57655596 0.15922592 0.82453708 0.32612053 0.15841696 0.32442547 0.82637191 0.15835307 0.07415325 0.07645182 0.15827065 0.07482775 0.82574450 0.15885403 0.82448783 0.07686044 0.15821362 0.41042511 0.40722902 0.23847277 0.40861687 0.15752415 0.23763008 0.15772613 0.40712880 0.23754541 0.65861385 0.15808753 0.23773063 0.15668532 0.66017612 0.23880586 0.90606749 0.91076555 0.23734786 0.90553052 0.65939287 0.23723097 0.65745922 0.90902100 0.23772160 0.15816609 0.15826066 0.23761728 0.90780534 0.40847053 0.23764857 0.90832819 0.15880778 0.23785546 0.65936978 0.40858868 0.23808401 0.40825646 0.90870314 0.23773475 0.41021209 0.65934580 0.23792623 0.15861359 0.91006036 0.23758794 0.65817987 0.65872146 0.23783931 0.62743203 0.33567526 0.31343056 0.46283412 0.58765551 0.31327467 0.24124249 0.54456538 0.32434159 0.15150749 0.69444225 0.32417564 0.46212351 0.56548505 0.34542137 0.15301666 0.61518341 0.31613658 0.62737108 0.35620015 0.35518485 0.37433024 0.45425350 0.34759214 0.47818534 0.44909968 0.36967103 position of ions in cartesian coordinates (Angst): 10.95235266 6.34213471 0.08079186 9.56649300 8.74252734 0.08079244 8.18063960 6.34213221 0.08082352 6.79477324 8.74253511 0.08082004 12.33819885 3.94173852 0.08078750 10.95235793 1.54138017 0.08077849 9.56650935 3.94174400 0.08079360 2.63716830 1.54136519 0.08077762 15.10993653 8.74253175 0.08081800 13.72406140 6.34213087 0.08081829 12.33820362 8.74251697 0.08081626 5.40890448 6.34213951 0.08079273 8.18063605 1.54136337 0.08078895 6.79478061 3.94174217 0.08082410 5.40889467 1.54136020 0.08081917 4.02302547 3.94173440 0.08081800 12.33819729 7.14224971 2.34438246 10.95233751 4.74184681 2.34437432 9.56646948 7.14227832 2.34436473 13.72412740 4.74188272 2.34440018 10.95233025 9.54262208 2.34439611 4.02307097 2.34149508 2.34440134 8.18062423 9.54262352 2.34434149 12.33820521 2.34147444 2.34434817 8.18053077 4.74188675 2.34446206 6.79469195 7.14217530 2.34447978 5.40887575 4.74189241 2.34450709 15.10996240 7.14217952 2.34446061 9.56645762 2.34148663 2.34438827 13.72404170 9.54260758 2.34438042 6.79471440 2.34149201 2.34441383 16.49578669 9.54254671 2.34443039 5.41389388 3.13695113 4.61572482 4.02813555 5.53741538 4.61988309 2.63606618 3.13472722 4.59826112 12.33452928 5.53011457 4.59731082 6.79523851 0.73557991 4.60176310 10.94891458 7.93308665 4.60172446 4.01988906 0.73467333 4.59996476 13.72038827 7.93659140 4.60044180 9.56354186 5.53185725 4.60077387 8.17762487 3.14004945 4.60658900 6.78810853 5.53582278 4.62589723 10.94939121 3.13125799 4.60239499 8.17782244 7.93443960 4.60053883 1.24593628 0.73405490 4.59814433 5.40707988 7.92841550 4.61509293 9.56708467 0.73797828 4.59648747 6.80779463 3.91002408 6.92820947 5.40352074 1.51247379 6.90372729 4.00559116 3.90906181 6.90126742 8.17833492 1.51788310 6.90664851 5.39680663 6.33870475 6.93788654 15.09426021 8.74474817 6.89552812 13.69483534 6.33118435 6.89213218 12.32829477 8.72799781 6.90638617 2.63088120 1.51954542 6.90335542 12.32908094 3.92194448 6.90426447 10.95088509 1.52479861 6.91027512 9.57535609 3.92307890 6.91691505 9.56364705 8.72494587 6.90676821 8.20302932 6.33073240 6.91233116 6.80340561 8.73797726 6.90250302 10.94876190 6.32473778 6.90980593 8.81707370 3.22299808 9.10591416 8.38903298 5.64239551 9.10138518 5.69340118 5.22866407 9.42290591 5.52935308 6.66771223 9.41808467 8.25825371 5.42952504 10.03532439 5.10671779 5.90670563 9.18453057 8.93017663 3.42006855 10.31897705 6.66829227 4.36153131 10.09839050 7.79115327 4.31204672 10.73983554 -------------------------------------------------------------------------------------------------------- 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 4522 (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 : 9008 total energy-change (2. order) : 0.4270044E+04 (-0.2542026E+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 270, dipolmoment 0.000000 0.000000 -0.000116 electrons x Angstroem Tr[quadrupol] -14288.283594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009241 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64314239 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408910.80238523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.47352437 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00254136 eigenvalues EBANDS = 2461.24213544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4270.04402996 eV energy without entropy = 4270.04148860 energy(sigma->0) = 4270.04318284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4367220E+04 (-0.3964266E+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 270, dipolmoment 0.000000 0.000000 -0.000116 electrons x Angstroem Tr[quadrupol] -14288.283594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009241 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64314239 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408910.80238523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.47352437 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00187416 eigenvalues EBANDS = -1905.97758612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.17635881 eV energy without entropy = -97.17823297 energy(sigma->0) = -97.17698353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3262218E+03 (-0.3055709E+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 270, dipolmoment 0.000000 0.000000 -0.000116 electrons x Angstroem Tr[quadrupol] -14288.283594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009241 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64314239 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408910.80238523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.47352437 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01025181 eigenvalues EBANDS = -2232.20779262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.39818766 eV energy without entropy = -423.40843947 energy(sigma->0) = -423.40160493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10752 total energy-change (2. order) :-0.8346795E+01 (-0.8262846E+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 270, dipolmoment 0.000000 0.000000 -0.000116 electrons x Angstroem Tr[quadrupol] -14288.283594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009241 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64314239 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408910.80238523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.47352437 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01432947 eigenvalues EBANDS = -2240.55866570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.74498308 eV energy without entropy = -431.75931255 energy(sigma->0) = -431.74975957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11560 total energy-change (2. order) :-0.2978362E+00 (-0.2971051E+00) number of electron 674.0000007 magnetization 69.7994216 augmentation part 188.7779855 magnetization 54.5020196 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.000116 electrons x Angstroem Tr[quadrupol] -14288.283594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.009241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11047E+02 rms(broyden)= 0.11047E+02 rms(prec ) = 0.11110E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64314239 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408910.80238523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.47352437 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01439545 eigenvalues EBANDS = -2240.85656786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.04281926 eV energy without entropy = -432.05721471 energy(sigma->0) = -432.04761774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9713 total energy-change (2. order) : 0.5505013E+02 (-0.1120392E+02) number of electron 674.0000007 magnetization 66.3744514 augmentation part 199.0302581 magnetization 49.3925303 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.394739 electrons x Angstroem Tr[quadrupol] -14279.816482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004559 eV added-field ion interaction 23.095859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74884E+01 rms(broyden)= 0.74881E+01 rms(prec ) = 0.78549E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0607 1.0607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.74368387 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408175.37388931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 380.89615039 PAW double counting = 52965.23222729 -51257.37353149 entropy T*S EENTRO = -0.00127567 eigenvalues EBANDS = -2860.74920695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.99269394 eV energy without entropy = -376.99141827 energy(sigma->0) = -376.99226872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11399 total energy-change (2. order) :-0.4373556E+03 (-0.5213648E+02) number of electron 674.0000007 magnetization 64.5439772 augmentation part 181.8420621 magnetization 48.2419686 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -6.281150 electrons x Angstroem Tr[quadrupol] -14285.990784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.154202 eV added-field ion interaction -273.801780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14833E+02 rms(broyden)= 0.14833E+02 rms(prec ) = 0.19624E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7413 1.2823 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1078.69640130 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408950.45568747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.34594057 PAW double counting = 59025.01061253 -57361.14506685 entropy T*S EENTRO = -0.00389795 eigenvalues EBANDS = -2170.42979202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -814.34834196 eV energy without entropy = -814.34444402 energy(sigma->0) = -814.34704265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) : 0.2862902E+03 (-0.1494190E+02) number of electron 674.0000007 magnetization 62.3710558 augmentation part 197.3686081 magnetization 49.4092179 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.951034 electrons x Angstroem Tr[quadrupol] -14286.180936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.456693 eV added-field ion interaction 136.864410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99095E+01 rms(broyden)= 0.99086E+01 rms(prec ) = 0.11417E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6990 1.5748 0.3525 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1490.06009968 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408492.73852651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.54565773 PAW double counting = 61747.13112353 -60111.84727975 entropy T*S EENTRO = -0.00900046 eigenvalues EBANDS = -2725.83332803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -528.05810589 eV energy without entropy = -528.04910542 energy(sigma->0) = -528.05510573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10121 total energy-change (2. order) : 0.1207502E+03 (-0.6709176E+01) number of electron 674.0000008 magnetization 60.3256158 augmentation part 201.4118038 magnetization 48.4470757 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.764345 electrons x Angstroem Tr[quadrupol] -14264.831180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017092 eV added-field ion interaction 37.879640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54617E+01 rms(broyden)= 0.54609E+01 rms(prec ) = 0.68178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7241 1.7369 0.5139 0.5139 0.1315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.51493166 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -407918.29443943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69807110 PAW double counting = 64208.52497262 -62595.24844142 entropy T*S EENTRO = -0.00809850 eigenvalues EBANDS = -3062.12806632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.30792236 eV energy without entropy = -407.29982386 energy(sigma->0) = -407.30522286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10328 total energy-change (2. order) : 0.1564761E+01 (-0.5422408E+01) number of electron 674.0000008 magnetization 58.9679352 augmentation part 200.6482706 magnetization 46.1438166 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.771939 electrons x Angstroem Tr[quadrupol] -14281.990356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.091855 eV added-field ion interaction -71.953817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52974E+01 rms(broyden)= 0.52972E+01 rms(prec ) = 0.74670E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6777 1.8570 0.6923 0.1374 0.3771 0.3245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1281.60671166 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408385.81826146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.31311906 PAW double counting = 64464.51483522 -62840.88377843 entropy T*S EENTRO = -0.02067990 eigenvalues EBANDS = -2494.08825572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.74316163 eV energy without entropy = -405.72248174 energy(sigma->0) = -405.73626834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10162 total energy-change (2. order) : 0.3615889E+02 (-0.2284517E+01) number of electron 674.0000007 magnetization 56.8892571 augmentation part 200.3228571 magnetization 38.7907729 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.695918 electrons x Angstroem Tr[quadrupol] -14299.214600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014168 eV added-field ion interaction -19.953998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31770E+01 rms(broyden)= 0.31766E+01 rms(prec ) = 0.38318E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6737 2.1149 0.7403 0.4300 0.4300 0.1455 0.1812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.68421660 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408737.41501858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.64238630 PAW double counting = 64817.17698840 -63192.77343246 entropy T*S EENTRO = 0.00414519 eigenvalues EBANDS = -2163.53670969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.58427632 eV energy without entropy = -369.58842150 energy(sigma->0) = -369.58565805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10027 total energy-change (2. order) :-0.3413962E+01 (-0.5944396E+00) number of electron 674.0000007 magnetization 55.9927686 augmentation part 200.6863838 magnetization 39.8459916 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.310019 electrons x Angstroem Tr[quadrupol] -14293.319200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002812 eV added-field ion interaction 13.514044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26321E+01 rms(broyden)= 0.26320E+01 rms(prec ) = 0.33410E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6522 2.1111 0.6675 0.4722 0.4722 0.4909 0.1413 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.16361493 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408578.83823333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25272594 PAW double counting = 65620.40493387 -64004.55429019 entropy T*S EENTRO = -0.00985809 eigenvalues EBANDS = -2346.05027959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.99823854 eV energy without entropy = -372.98838045 energy(sigma->0) = -372.99495251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10325 total energy-change (2. order) : 0.2258884E+01 (-0.2679189E+00) number of electron 674.0000007 magnetization 55.1909735 augmentation part 201.0616931 magnetization 39.2415806 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.607029 electrons x Angstroem Tr[quadrupol] -14287.542462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010780 eV added-field ion interaction 19.216435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19969E+01 rms(broyden)= 0.19969E+01 rms(prec ) = 0.24394E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6066 2.0915 0.5797 0.5797 0.5125 0.5125 0.1425 0.2473 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.85803825 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408451.44132927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.36957265 PAW double counting = 65543.58705515 -63927.97916368 entropy T*S EENTRO = -0.00360115 eigenvalues EBANDS = -2476.76307457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.73935470 eV energy without entropy = -370.73575354 energy(sigma->0) = -370.73815431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10215 total energy-change (2. order) :-0.6413776E+00 (-0.1146460E+00) number of electron 674.0000007 magnetization 53.9794163 augmentation part 201.2480269 magnetization 38.2418712 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.757332 electrons x Angstroem Tr[quadrupol] -14283.437747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016779 eV added-field ion interaction 19.455303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12395E+01 rms(broyden)= 0.12394E+01 rms(prec ) = 0.13338E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5935 2.0722 0.7550 0.7550 0.4013 0.4013 0.3711 0.1418 0.2050 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.09090683 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408360.91920597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.27320837 PAW double counting = 65448.69477853 -63832.65146765 entropy T*S EENTRO = -0.01563157 eigenvalues EBANDS = -2566.48646877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.38073231 eV energy without entropy = -371.36510074 energy(sigma->0) = -371.37552179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10418 total energy-change (2. order) :-0.4750197E+01 (-0.1008786E+00) number of electron 674.0000007 magnetization 52.0636073 augmentation part 201.3505504 magnetization 36.4979402 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.877311 electrons x Angstroem Tr[quadrupol] -14279.902264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022517 eV added-field ion interaction 19.919931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11660E+01 rms(broyden)= 0.11659E+01 rms(prec ) = 0.12471E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6174 2.0299 0.9035 0.9035 0.4881 0.4881 0.4046 0.4046 0.1419 0.1960 0.2141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.54979765 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408292.57343055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.65561105 PAW double counting = 65374.57175845 -63757.96553582 entropy T*S EENTRO = 0.00002483 eigenvalues EBANDS = -2637.00230262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.13092908 eV energy without entropy = -376.13095392 energy(sigma->0) = -376.13093736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10725 total energy-change (2. order) :-0.4626999E+01 (-0.1114796E+00) number of electron 674.0000007 magnetization 49.6207467 augmentation part 201.2144249 magnetization 34.3355452 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.990323 electrons x Angstroem Tr[quadrupol] -14279.773893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028692 eV added-field ion interaction 54.988209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11846E+01 rms(broyden)= 0.11846E+01 rms(prec ) = 0.13581E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6424 1.8505 1.0586 1.0586 0.6847 0.6847 0.4484 0.4484 0.2865 0.1419 0.2097 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.61190083 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408280.25029473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.85091600 PAW double counting = 65299.30704368 -63681.47075217 entropy T*S EENTRO = -0.01304920 eigenvalues EBANDS = -2687.42684027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.75792794 eV energy without entropy = -380.74487874 energy(sigma->0) = -380.75357821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11134 total energy-change (2. order) :-0.4031277E+01 (-0.1412014E+00) number of electron 674.0000007 magnetization 47.6275853 augmentation part 200.8508549 magnetization 33.0807530 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.005216 electrons x Angstroem Tr[quadrupol] -14281.236141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029561 eV added-field ion interaction 67.811867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92585E+00 rms(broyden)= 0.92583E+00 rms(prec ) = 0.99544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6465 1.6770 1.6770 0.8831 0.6833 0.6833 0.5620 0.4048 0.4048 0.1419 0.2376 0.2122 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.43468888 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408317.02078425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.32085422 PAW double counting = 65209.30190576 -63589.50716504 entropy T*S EENTRO = -0.00307018 eigenvalues EBANDS = -2666.94878197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.78920464 eV energy without entropy = -384.78613446 energy(sigma->0) = -384.78818125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10478 total energy-change (2. order) :-0.2673598E+01 (-0.5949080E-01) number of electron 674.0000007 magnetization 43.9974965 augmentation part 200.7452370 magnetization 29.7724305 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 1.014699 electrons x Angstroem Tr[quadrupol] -14281.920723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030122 eV added-field ion interaction 74.506554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67242E+00 rms(broyden)= 0.67240E+00 rms(prec ) = 0.69452E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6900 1.9234 1.9234 1.0654 0.6969 0.6969 0.6382 0.4526 0.4526 0.3328 0.1419 0.2474 0.2073 0.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.12881597 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408331.76681252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38210941 PAW double counting = 65204.92141467 -63584.63622179 entropy T*S EENTRO = -0.00753742 eigenvalues EBANDS = -2660.11771937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.46280313 eV energy without entropy = -387.45526571 energy(sigma->0) = -387.46029065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11338 total energy-change (2. order) :-0.4371720E+01 (-0.9886974E-01) number of electron 674.0000007 magnetization 40.6350621 augmentation part 200.7198513 magnetization 27.5158199 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.979419 electrons x Angstroem Tr[quadrupol] -14281.061059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028063 eV added-field ion interaction 68.993868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78034E+00 rms(broyden)= 0.78033E+00 rms(prec ) = 0.87833E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7185 2.1598 2.1598 1.0711 0.7749 0.7749 0.5040 0.5040 0.5057 0.5057 0.3173 0.1419 0.2411 0.2073 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.61818745 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408330.48533805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.52054602 PAW double counting = 65263.34886987 -63643.35081311 entropy T*S EENTRO = -0.00876426 eigenvalues EBANDS = -2657.11035892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.83452307 eV energy without entropy = -391.82575881 energy(sigma->0) = -391.83160165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11625 total energy-change (2. order) :-0.2859072E+01 (-0.9388311E-01) number of electron 674.0000007 magnetization 37.6835682 augmentation part 200.6349967 magnetization 25.5481082 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.868328 electrons x Angstroem Tr[quadrupol] -14281.379728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022058 eV added-field ion interaction 61.168194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88622E+00 rms(broyden)= 0.88621E+00 rms(prec ) = 0.10652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7239 2.6928 2.0531 0.9432 0.7995 0.7995 0.6632 0.6632 0.4261 0.4261 0.3584 0.1419 0.2636 0.1906 0.2281 0.2100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.79851858 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408350.86021126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.02758298 PAW double counting = 65270.82421762 -63650.57862111 entropy T*S EENTRO = -0.00720980 eigenvalues EBANDS = -2630.53101997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.69359505 eV energy without entropy = -394.68638525 energy(sigma->0) = -394.69119178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11623 total energy-change (2. order) :-0.2147310E+01 (-0.7710970E-01) number of electron 674.0000007 magnetization 33.9762217 augmentation part 200.5079247 magnetization 22.7075928 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.738697 electrons x Angstroem Tr[quadrupol] -14282.080543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015964 eV added-field ion interaction 45.424518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88119E+00 rms(broyden)= 0.88118E+00 rms(prec ) = 0.11071E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7726 3.3230 2.1140 1.0418 1.0418 0.8368 0.6244 0.6244 0.5685 0.4370 0.4370 0.3234 0.1419 0.2427 0.1924 0.2114 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.06093711 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408384.03527316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.99141778 PAW double counting = 65239.88071275 -63619.04747362 entropy T*S EENTRO = -0.01139458 eigenvalues EBANDS = -2583.31297954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.84090533 eV energy without entropy = -396.82951076 energy(sigma->0) = -396.83710714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12327 total energy-change (2. order) :-0.3001691E+01 (-0.1188375E+00) number of electron 674.0000007 magnetization 24.6535568 augmentation part 200.3029259 magnetization 14.7731668 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.524565 electrons x Angstroem Tr[quadrupol] -14283.968777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008050 eV added-field ion interaction 22.866306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83004E+00 rms(broyden)= 0.83003E+00 rms(prec ) = 0.10615E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9727 6.3552 2.1810 1.3225 1.3225 0.8175 0.6625 0.6625 0.6706 0.4479 0.4479 0.3666 0.1419 0.3043 0.2408 0.2065 0.1908 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.51063959 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408439.13857709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.13052600 PAW double counting = 65177.09120560 -63555.45027834 entropy T*S EENTRO = -0.02554828 eigenvalues EBANDS = -2507.59371189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.84259647 eV energy without entropy = -399.81704819 energy(sigma->0) = -399.83408038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14144 total energy-change (2. order) :-0.6182057E+01 (-0.4415467E+00) number of electron 674.0000007 magnetization 20.4550762 augmentation part 200.0092998 magnetization 14.5310618 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.029405 electrons x Angstroem Tr[quadrupol] -14290.266803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -1.369551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83995E+00 rms(broyden)= 0.83992E+00 rms(prec ) = 0.10562E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0106 7.6292 2.2338 1.3865 1.3865 0.6660 0.6660 0.7286 0.7286 0.4487 0.4487 0.3735 0.3090 0.1419 0.2424 0.2098 0.2098 0.1913 0.1913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.28280736 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408559.10991195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.71975680 PAW double counting = 65031.07721303 -63408.30689859 entropy T*S EENTRO = -0.01488994 eigenvalues EBANDS = -2366.30587807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.02465344 eV energy without entropy = -406.00976350 energy(sigma->0) = -406.01969013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12020 total energy-change (2. order) :-0.1730494E+01 (-0.6868771E-01) number of electron 674.0000007 magnetization 19.3985213 augmentation part 199.9204045 magnetization 14.8846657 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.313892 electrons x Angstroem Tr[quadrupol] -14293.434292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002882 eV added-field ion interaction -9.000186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75697E+00 rms(broyden)= 0.75696E+00 rms(prec ) = 0.95757E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9780 7.8118 2.2470 1.4015 1.4015 0.6658 0.6658 0.7212 0.7212 0.4490 0.4490 0.3653 0.3039 0.1419 0.2411 0.2055 0.1901 0.1950 0.2024 0.2024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.64931435 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408609.73923622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.37559222 PAW double counting = 64962.80365294 -63339.69302961 entropy T*S EENTRO = -0.00854668 eigenvalues EBANDS = -2308.77604237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.75514746 eV energy without entropy = -407.74660078 energy(sigma->0) = -407.75229857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10574 total energy-change (2. order) :-0.5058400E+00 (-0.6741259E-02) number of electron 674.0000007 magnetization 18.2941138 augmentation part 199.9026029 magnetization 14.1809026 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.378508 electrons x Angstroem Tr[quadrupol] -14294.300825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004191 eV added-field ion interaction -7.464937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70362E+00 rms(broyden)= 0.70362E+00 rms(prec ) = 0.87975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9740 8.0550 2.2657 1.4250 1.4250 0.7117 0.7117 0.6616 0.6616 0.4471 0.4471 0.4260 0.4260 0.3622 0.3021 0.1419 0.2406 0.2060 0.1904 0.1961 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.18325530 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408622.42109920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.89268115 PAW double counting = 64943.51100595 -63320.34594271 entropy T*S EENTRO = -0.01220628 eigenvalues EBANDS = -2297.70182956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.26098742 eV energy without entropy = -408.24878114 energy(sigma->0) = -408.25691866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10782 total energy-change (2. order) :-0.5216319E+00 (-0.6170347E-02) number of electron 674.0000007 magnetization 15.5521585 augmentation part 199.8857500 magnetization 11.9525646 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.425617 electrons x Angstroem Tr[quadrupol] -14295.341182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005300 eV added-field ion interaction -5.854275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66033E+00 rms(broyden)= 0.66033E+00 rms(prec ) = 0.79808E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0043 8.6336 2.2998 1.4662 1.4662 0.7630 0.7630 0.6686 0.6686 0.7131 0.7131 0.4443 0.4443 0.3662 0.3061 0.1419 0.2402 0.2343 0.2088 0.1919 0.1919 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.79280840 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408634.40571794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.36145799 PAW double counting = 64919.59028812 -63296.38988819 entropy T*S EENTRO = -0.01487336 eigenvalues EBANDS = -2287.34984228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.78261932 eV energy without entropy = -408.76774597 energy(sigma->0) = -408.77766154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12154 total energy-change (2. order) :-0.8381346E+00 (-0.1646037E-01) number of electron 674.0000007 magnetization 12.6755697 augmentation part 199.8761298 magnetization 10.2058355 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.454829 electrons x Angstroem Tr[quadrupol] -14296.378107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006052 eV added-field ion interaction -27.968724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58140E+00 rms(broyden)= 0.58140E+00 rms(prec ) = 0.65428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0394 9.4603 2.3034 1.4886 1.4886 1.0318 1.0318 0.6758 0.6758 0.7174 0.7174 0.4432 0.4432 0.3637 0.1419 0.3035 0.2910 0.2910 0.2403 0.2070 0.1912 0.1935 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.67760689 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408655.04484576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.47484166 PAW double counting = 64867.43858042 -63244.23283688 entropy T*S EENTRO = -0.00746729 eigenvalues EBANDS = -2244.55978087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62075390 eV energy without entropy = -409.61328662 energy(sigma->0) = -409.61826481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.7042345E+00 (-0.8697763E-02) number of electron 674.0000007 magnetization 9.0692960 augmentation part 199.8945394 magnetization 7.2537154 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.519678 electrons x Angstroem Tr[quadrupol] -14296.722426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007901 eV added-field ion interaction -44.360641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57259E+00 rms(broyden)= 0.57259E+00 rms(prec ) = 0.68312E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1902 12.5330 2.1713 1.5380 1.5380 1.4620 1.4620 0.6821 0.6821 0.6633 0.6633 0.6368 0.4409 0.4409 0.3873 0.3873 0.2987 0.1419 0.2486 0.2388 0.2076 0.1918 0.1925 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.28384151 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408664.76130829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.78578294 PAW double counting = 64845.49163551 -63222.48473274 entropy T*S EENTRO = 0.00720980 eigenvalues EBANDS = -2218.28056509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.32498844 eV energy without entropy = -410.33219823 energy(sigma->0) = -410.32739170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11980 total energy-change (2. order) :-0.1409633E+00 (-0.1090550E-01) number of electron 674.0000007 magnetization 8.1822667 augmentation part 199.9635303 magnetization 6.8267592 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.590155 electrons x Angstroem Tr[quadrupol] -14297.069205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010189 eV added-field ion interaction -55.659046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60538E+00 rms(broyden)= 0.60538E+00 rms(prec ) = 0.77237E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2011 13.4308 2.1324 1.7328 1.7328 1.4016 1.4016 0.6847 0.6847 0.6776 0.6478 0.6478 0.4436 0.4436 0.4095 0.4095 0.3020 0.1419 0.2640 0.2397 0.2397 0.2074 0.1916 0.1928 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.98314797 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408658.25410605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.53226020 PAW double counting = 64877.49762313 -63255.28290067 entropy T*S EENTRO = 0.01456118 eigenvalues EBANDS = -2212.58968545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.46595176 eV energy without entropy = -410.48051295 energy(sigma->0) = -410.47080549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10953 total energy-change (2. order) : 0.3372819E+00 (-0.4947537E-02) number of electron 674.0000007 magnetization 6.8642910 augmentation part 200.0011445 magnetization 5.6271754 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.556824 electrons x Angstroem Tr[quadrupol] -14297.250682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009071 eV added-field ion interaction -54.176851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47482E+00 rms(broyden)= 0.47481E+00 rms(prec ) = 0.60076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2940 15.6520 2.1764 2.1764 2.0658 1.2891 1.2891 0.6942 0.6942 0.7127 0.7127 0.6813 0.6813 0.4432 0.4432 0.4069 0.3601 0.2996 0.1419 0.2514 0.2395 0.2075 0.1918 0.1925 0.1661 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.46646135 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408648.59371249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.59514357 PAW double counting = 64899.97128050 -63278.18523087 entropy T*S EENTRO = 0.01213397 eigenvalues EBANDS = -2223.02789387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.12866991 eV energy without entropy = -410.14080389 energy(sigma->0) = -410.13271457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11820 total energy-change (2. order) :-0.2884118E+00 (-0.9441459E-02) number of electron 674.0000007 magnetization 4.3167904 augmentation part 200.0762964 magnetization 3.3349796 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.495737 electrons x Angstroem Tr[quadrupol] -14297.818692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007190 eV added-field ion interaction -46.754251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29515E+00 rms(broyden)= 0.29514E+00 rms(prec ) = 0.32248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4040 18.7980 2.4402 2.4402 1.9867 1.2723 1.2723 0.8494 0.8494 0.6922 0.6922 0.6575 0.6575 0.4419 0.4419 0.4526 0.3717 0.3332 0.2980 0.1419 0.2473 0.2393 0.2075 0.1917 0.1927 0.1661 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.89094269 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408628.51839777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.86496188 PAW double counting = 64917.91680572 -63296.79264515 entropy T*S EENTRO = 0.00885037 eigenvalues EBANDS = -2249.42074736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.41708169 eV energy without entropy = -410.42593206 energy(sigma->0) = -410.42003182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11466 total energy-change (2. order) :-0.6413953E+00 (-0.6879158E-02) number of electron 674.0000007 magnetization 3.4382975 augmentation part 200.1782933 magnetization 2.8447895 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.504384 electrons x Angstroem Tr[quadrupol] -14298.468631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007443 eV added-field ion interaction -44.560012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18272E+00 rms(broyden)= 0.18270E+00 rms(prec ) = 0.19575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4500 20.3379 2.6031 2.6031 1.9547 1.3304 1.3304 0.9152 0.9152 0.6954 0.6954 0.6675 0.6675 0.6275 0.4420 0.4420 0.3862 0.3862 0.1419 0.3042 0.2929 0.2461 0.2391 0.2075 0.1917 0.1926 0.1663 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.08492851 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408605.40047125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.81891875 PAW double counting = 64929.38360968 -63308.99427496 entropy T*S EENTRO = 0.00184639 eigenvalues EBANDS = -2273.58618209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.05847704 eV energy without entropy = -411.06032344 energy(sigma->0) = -411.05909251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10469 total energy-change (2. order) :-0.2675733E+00 (-0.2717661E-02) number of electron 674.0000007 magnetization 2.8677860 augmentation part 200.2029613 magnetization 2.4564208 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.501070 electrons x Angstroem Tr[quadrupol] -14298.366588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007345 eV added-field ion interaction -41.277226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16241E+00 rms(broyden)= 0.16240E+00 rms(prec ) = 0.17741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4639 21.2388 2.6964 2.6964 1.9781 1.3796 1.3796 0.9479 0.9479 0.7006 0.7006 0.7099 0.7099 0.6959 0.4431 0.4431 0.4498 0.3960 0.3514 0.1419 0.3004 0.2726 0.2459 0.2387 0.2075 0.1917 0.1926 0.1664 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.36781195 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408586.46212045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.43077025 PAW double counting = 64933.91930770 -63313.71162477 entropy T*S EENTRO = 0.00160574 eigenvalues EBANDS = -2295.50494867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.32605032 eV energy without entropy = -411.32765606 energy(sigma->0) = -411.32658557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10772 total energy-change (2. order) :-0.2251821E+00 (-0.2511898E-02) number of electron 674.0000007 magnetization 2.3171960 augmentation part 200.2268657 magnetization 2.0103962 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.473650 electrons x Angstroem Tr[quadrupol] -14298.005014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006563 eV added-field ion interaction -37.605200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14521E+00 rms(broyden)= 0.14521E+00 rms(prec ) = 0.16731E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4847 22.1788 2.7919 2.7919 2.0008 1.3990 1.3990 1.1105 1.1105 0.6952 0.6952 0.7279 0.7279 0.6748 0.6748 0.4426 0.4426 0.4064 0.3746 0.1419 0.3120 0.2974 0.2541 0.2429 0.2390 0.2075 0.1917 0.1926 0.1664 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.04061966 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408566.51403762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.13135989 PAW double counting = 64927.13676330 -63306.93061263 entropy T*S EENTRO = 0.00099711 eigenvalues EBANDS = -2319.04947002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.55123240 eV energy without entropy = -411.55222950 energy(sigma->0) = -411.55156477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11117 total energy-change (2. order) :-0.2159393E+00 (-0.2534788E-02) number of electron 674.0000007 magnetization 2.0146757 augmentation part 200.2557524 magnetization 1.7921934 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.436458 electrons x Angstroem Tr[quadrupol] -14297.349263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005573 eV added-field ion interaction -33.350116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13924E+00 rms(broyden)= 0.13924E+00 rms(prec ) = 0.16045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 22.4685 2.8765 2.8765 1.9282 1.4480 1.4480 1.1930 1.1930 0.6942 0.6942 0.7258 0.7258 0.7023 0.7023 0.4423 0.4423 0.4346 0.3754 0.3329 0.1419 0.2993 0.2789 0.2453 0.2391 0.2075 0.1917 0.1926 0.2155 0.1664 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.29669410 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408541.54320107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.83426545 PAW double counting = 64922.03994191 -63301.85839831 entropy T*S EENTRO = 0.00138836 eigenvalues EBANDS = -2348.17101009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.76717174 eV energy without entropy = -411.76856010 energy(sigma->0) = -411.76763453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10733 total energy-change (2. order) :-0.1143942E+00 (-0.1076139E-02) number of electron 674.0000007 magnetization 1.8087641 augmentation part 200.2790284 magnetization 1.6257797 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.396992 electrons x Angstroem Tr[quadrupol] -14296.714990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004611 eV added-field ion interaction -29.150022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11074E+00 rms(broyden)= 0.11074E+00 rms(prec ) = 0.12672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4595 22.6709 2.9745 2.9745 1.7132 1.7132 1.5993 1.2375 1.2375 0.6949 0.6949 0.7626 0.7626 0.7172 0.7172 0.5408 0.4425 0.4425 0.3793 0.3793 0.3059 0.2999 0.1419 0.2555 0.2448 0.2383 0.2075 0.1917 0.1926 0.1664 0.1674 0.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.49775033 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408520.21093439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.63773653 PAW double counting = 64928.08199151 -63308.01277135 entropy T*S EENTRO = 0.00087803 eigenvalues EBANDS = -2373.50936448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.88156590 eV energy without entropy = -411.88244393 energy(sigma->0) = -411.88185857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11261 total energy-change (2. order) :-0.1619021E+00 (-0.1263234E-02) number of electron 674.0000007 magnetization 1.6227511 augmentation part 200.3065370 magnetization 1.4566118 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.331516 electrons x Angstroem Tr[quadrupol] -14295.677570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003215 eV added-field ion interaction -23.353200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83067E-01 rms(broyden)= 0.83064E-01 rms(prec ) = 0.91600E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4509 22.8735 2.9589 2.9589 2.0095 2.0095 1.3933 1.2849 1.2849 0.8260 0.8260 0.6959 0.6959 0.7218 0.7218 0.5899 0.4427 0.4427 0.4044 0.3845 0.3399 0.3052 0.2923 0.1419 0.2501 0.2424 0.2388 0.2075 0.1917 0.1926 0.1682 0.1665 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.29596801 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408490.43443163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.37007072 PAW double counting = 64939.39334036 -63319.49681998 entropy T*S EENTRO = 0.00132259 eigenvalues EBANDS = -2408.80606598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.04346800 eV energy without entropy = -412.04479058 energy(sigma->0) = -412.04390886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11612 total energy-change (2. order) :-0.1231316E+00 (-0.1251049E-02) number of electron 674.0000007 magnetization 1.4141500 augmentation part 200.3373252 magnetization 1.2638514 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.244134 electrons x Angstroem Tr[quadrupol] -14294.406621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001744 eV added-field ion interaction -15.740848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64024E-01 rms(broyden)= 0.64019E-01 rms(prec ) = 0.69769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4402 23.0825 2.9231 2.9231 2.1017 2.1017 1.3565 1.3565 1.3566 0.9022 0.9022 0.6961 0.6961 0.7168 0.7168 0.5741 0.5741 0.4426 0.4426 0.4069 0.3743 0.3332 0.2995 0.2856 0.1419 0.2449 0.2449 0.2384 0.2075 0.1917 0.1926 0.1681 0.1665 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.90979125 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408454.77891960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.12259991 PAW double counting = 64946.61627141 -63326.88758451 entropy T*S EENTRO = 0.00062588 eigenvalues EBANDS = -2451.78253183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.16659956 eV energy without entropy = -412.16722544 energy(sigma->0) = -412.16680819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11182 total energy-change (2. order) :-0.6474250E-01 (-0.7536711E-03) number of electron 674.0000007 magnetization 1.0228600 augmentation part 200.3605509 magnetization 0.8960826 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.163512 electrons x Angstroem Tr[quadrupol] -14293.196785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000782 eV added-field ion interaction -10.054794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54489E-01 rms(broyden)= 0.54484E-01 rms(prec ) = 0.60427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4327 23.3227 2.8986 2.8986 1.9795 1.9795 1.4910 1.4910 1.3865 1.0311 1.0311 0.6953 0.6953 0.7214 0.7214 0.7036 0.7036 0.4425 0.4425 0.4741 0.3756 0.3756 0.3053 0.3053 0.1419 0.2782 0.2455 0.2388 0.2424 0.2075 0.1917 0.1926 0.1680 0.1665 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.59680726 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408423.85320170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95388026 PAW double counting = 64945.65773310 -63326.01589255 entropy T*S EENTRO = 0.00046658 eigenvalues EBANDS = -2488.20428295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.23134206 eV energy without entropy = -412.23180864 energy(sigma->0) = -412.23149759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11928 total energy-change (2. order) :-0.8390287E-01 (-0.1136723E-02) number of electron 674.0000007 magnetization 0.6453962 augmentation part 200.3860285 magnetization 0.5719687 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.063748 electrons x Angstroem Tr[quadrupol] -14291.548905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000119 eV added-field ion interaction -3.539641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43596E-01 rms(broyden)= 0.43590E-01 rms(prec ) = 0.46843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 23.4776 3.7274 2.5052 2.5052 1.9137 1.9137 1.2167 1.2167 1.1031 1.0326 1.0326 0.6953 0.6953 0.7733 0.7076 0.7076 0.5536 0.4426 0.4426 0.3969 0.3832 0.3297 0.3114 0.2964 0.1419 0.2696 0.2448 0.2427 0.2381 0.2075 0.1917 0.1926 0.1680 0.1664 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.11262342 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408384.01954698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74767366 PAW double counting = 64940.56198547 -63320.97633775 entropy T*S EENTRO = 0.00038600 eigenvalues EBANDS = -2534.37517667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.31524493 eV energy without entropy = -412.31563093 energy(sigma->0) = -412.31537360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11785 total energy-change (2. order) :-0.8315128E-01 (-0.9802775E-03) number of electron 674.0000007 magnetization 0.4390088 augmentation part 200.4042799 magnetization 0.4129331 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.027242 electrons x Angstroem Tr[quadrupol] -14289.941100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 1.268765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46312E-01 rms(broyden)= 0.46307E-01 rms(prec ) = 0.49844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 23.5057 4.4474 2.6083 2.6083 2.0483 2.0483 1.2684 1.2684 1.1881 1.0249 1.0249 0.6955 0.6955 0.7141 0.7141 0.7634 0.5926 0.4426 0.4426 0.4302 0.3661 0.3661 0.3194 0.2994 0.1419 0.2804 0.2442 0.2442 0.2385 0.2075 0.2268 0.1917 0.1926 0.1680 0.1664 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.92112672 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408348.01054693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.56952879 PAW double counting = 64936.87198444 -63317.30674080 entropy T*S EENTRO = 0.00008248 eigenvalues EBANDS = -2575.07697884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.39839621 eV energy without entropy = -412.39847869 energy(sigma->0) = -412.39842370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11492 total energy-change (2. order) :-0.4501102E-01 (-0.6757747E-03) number of electron 674.0000007 magnetization 0.3837547 augmentation part 200.4117170 magnetization 0.3715320 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.101136 electrons x Angstroem Tr[quadrupol] -14288.488718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000299 eV added-field ion interaction 3.503374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45563E-01 rms(broyden)= 0.45560E-01 rms(prec ) = 0.49405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 23.4720 5.6273 2.6497 2.6497 2.1146 2.1146 1.2846 1.2846 1.3093 1.0411 1.0411 0.6956 0.6956 0.7251 0.7251 0.7024 0.7024 0.5103 0.4426 0.4426 0.3821 0.3821 0.3383 0.3036 0.2953 0.1419 0.2718 0.2439 0.2434 0.2385 0.2075 0.1917 0.1926 0.1680 0.1664 0.1664 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.15545821 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408319.10705149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.46302720 PAW double counting = 64937.61484567 -63318.04617367 entropy T*S EENTRO = 0.00048659 eigenvalues EBANDS = -2606.15714765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.44340723 eV energy without entropy = -412.44389382 energy(sigma->0) = -412.44356942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11460 total energy-change (2. order) :-0.4758719E-01 (-0.5367179E-03) number of electron 674.0000007 magnetization 0.3745871 augmentation part 200.4104405 magnetization 0.3455658 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.152154 electrons x Angstroem Tr[quadrupol] -14287.300302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000677 eV added-field ion interaction 4.362710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34057E-01 rms(broyden)= 0.34056E-01 rms(prec ) = 0.37346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4803 23.5198 6.6509 2.6372 2.6372 2.1163 2.1163 1.6650 1.2561 1.2561 1.0468 1.0468 0.6955 0.6955 0.7737 0.7737 0.7256 0.7256 0.5645 0.4426 0.4426 0.4139 0.3745 0.3745 0.1419 0.3212 0.2954 0.2926 0.2629 0.2455 0.2384 0.2417 0.2075 0.1917 0.1926 0.1664 0.1664 0.1680 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.01441573 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408297.75658266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38329824 PAW double counting = 64941.81450508 -63322.22921173 entropy T*S EENTRO = 0.00020888 eigenvalues EBANDS = -2628.35077588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49099441 eV energy without entropy = -412.49120329 energy(sigma->0) = -412.49106404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11001 total energy-change (2. order) :-0.5181943E-01 (-0.2410006E-03) number of electron 674.0000007 magnetization 0.2764304 augmentation part 200.4024138 magnetization 0.2313580 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.155810 electrons x Angstroem Tr[quadrupol] -14286.809538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000710 eV added-field ion interaction 4.002657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26700E-01 rms(broyden)= 0.26699E-01 rms(prec ) = 0.29604E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4889 23.6749 7.2335 2.6595 2.6595 2.2398 2.0434 2.0434 1.2334 1.2334 1.0860 1.0860 0.8436 0.8436 0.6954 0.6954 0.7163 0.7163 0.5848 0.4426 0.4426 0.4962 0.3928 0.3774 0.3523 0.3047 0.3047 0.1419 0.2822 0.2568 0.2442 0.2424 0.2383 0.2075 0.1917 0.1926 0.1664 0.1664 0.1681 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.65433003 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408291.59412982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33707179 PAW double counting = 64946.78369461 -63327.17545714 entropy T*S EENTRO = 0.00030331 eigenvalues EBANDS = -2634.18177454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.54281384 eV energy without entropy = -412.54311715 energy(sigma->0) = -412.54291495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10843 total energy-change (2. order) :-0.3464261E-01 (-0.1195357E-03) number of electron 674.0000007 magnetization 0.1597976 augmentation part 200.3943672 magnetization 0.1273546 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.134347 electrons x Angstroem Tr[quadrupol] -14286.765455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000528 eV added-field ion interaction 3.451290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23779E-01 rms(broyden)= 0.23778E-01 rms(prec ) = 0.28059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5051 23.8207 7.7386 2.8569 2.8569 2.6842 2.0089 2.0089 1.2417 1.2417 1.1391 1.1391 0.8948 0.8948 0.6954 0.6954 0.7148 0.7148 0.5957 0.5957 0.4426 0.4426 0.4381 0.3736 0.3736 0.3355 0.3078 0.2960 0.1419 0.2772 0.2498 0.2455 0.2385 0.2412 0.2075 0.1917 0.1926 0.1664 0.1664 0.1681 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.10314540 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408293.43430864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31977994 PAW double counting = 64950.58403421 -63330.96599459 entropy T*S EENTRO = 0.00038551 eigenvalues EBANDS = -2631.81764621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.57745645 eV energy without entropy = -412.57784196 energy(sigma->0) = -412.57758496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11122 total energy-change (2. order) :-0.2765806E-01 (-0.1067623E-03) number of electron 674.0000007 magnetization 0.1194091 augmentation part 200.3869100 magnetization 0.1076638 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.114328 electrons x Angstroem Tr[quadrupol] -14287.077530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000382 eV added-field ion interaction 8.053680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16410E-01 rms(broyden)= 0.16408E-01 rms(prec ) = 0.18052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5166 23.8148 8.4383 2.9867 2.9145 2.9145 2.0794 2.0794 1.2600 1.2600 1.1787 1.1787 0.9223 0.9223 0.6954 0.6954 0.7136 0.7136 0.6296 0.6296 0.5423 0.4426 0.4426 0.3908 0.3908 0.3652 0.3315 0.1419 0.2994 0.2994 0.2735 0.2493 0.2427 0.2427 0.2381 0.2075 0.1917 0.1926 0.1664 0.1664 0.1681 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.70568097 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408298.04601056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31586533 PAW double counting = 64953.78670277 -63334.16103889 entropy T*S EENTRO = 0.00042376 eigenvalues EBANDS = -2631.83988582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.60511451 eV energy without entropy = -412.60553827 energy(sigma->0) = -412.60525576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11486 total energy-change (2. order) :-0.4169159E-01 (-0.1064711E-03) number of electron 674.0000007 magnetization 0.0672851 augmentation part 200.3834098 magnetization 0.0603179 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.098855 electrons x Angstroem Tr[quadrupol] -14286.990367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000286 eV added-field ion interaction 5.194007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11833E-01 rms(broyden)= 0.11831E-01 rms(prec ) = 0.12932E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5471 23.9120 9.7435 3.2996 3.2996 2.5337 2.1407 2.1407 1.2520 1.2520 1.2671 1.2671 0.9546 0.9546 0.6954 0.6954 0.7142 0.7142 0.7538 0.7538 0.5768 0.4426 0.4426 0.4787 0.3837 0.3837 0.3634 0.1419 0.3190 0.2989 0.2989 0.2723 0.2481 0.2442 0.2382 0.2414 0.2075 0.1917 0.1926 0.1664 0.1664 0.1681 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.84610388 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408300.51793262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29209006 PAW double counting = 64957.95678622 -63338.34223414 entropy T*S EENTRO = 0.00034814 eigenvalues EBANDS = -2626.51511555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.64680610 eV energy without entropy = -412.64715424 energy(sigma->0) = -412.64692214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11194 total energy-change (2. order) :-0.4232622E-01 (-0.7106359E-04) number of electron 674.0000007 magnetization -0.0056304 augmentation part 200.3823702 magnetization -0.0059511 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.092693 electrons x Angstroem Tr[quadrupol] -14286.875806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000251 eV added-field ion interaction 4.040580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12352E-01 rms(broyden)= 0.12351E-01 rms(prec ) = 0.14503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5509 24.0724 10.4123 3.5014 3.5014 2.2889 2.1571 2.1571 1.3498 1.3498 1.2424 1.2424 0.9557 0.9557 0.8693 0.6954 0.6954 0.7817 0.7130 0.7130 0.5544 0.5544 0.4426 0.4426 0.4062 0.3755 0.3755 0.3353 0.1419 0.3131 0.2950 0.2950 0.2709 0.2481 0.2426 0.2425 0.2381 0.2075 0.1917 0.1926 0.1664 0.1664 0.1681 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.69271212 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408299.95717448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25317854 PAW double counting = 64958.21296959 -63338.59959878 entropy T*S EENTRO = 0.00021621 eigenvalues EBANDS = -2625.92458343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.68913231 eV energy without entropy = -412.68934853 energy(sigma->0) = -412.68920439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10556 total energy-change (2. order) :-0.1604386E-01 (-0.2274605E-04) number of electron 674.0000007 magnetization -0.0322389 augmentation part 200.3798253 magnetization -0.0190002 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.079982 electrons x Angstroem Tr[quadrupol] -14286.935091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction 3.247850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97609E-02 rms(broyden)= 0.97603E-02 rms(prec ) = 0.12572E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5377 24.1213 10.6628 3.5569 3.5569 2.1665 2.1665 1.8289 1.8289 1.2451 1.2451 1.2784 0.9718 0.9718 0.9743 0.6954 0.6954 0.7128 0.7128 0.7360 0.6038 0.6038 0.4426 0.4426 0.4725 0.3866 0.3866 0.3604 0.1419 0.3249 0.2993 0.2993 0.2750 0.2614 0.2457 0.2457 0.2382 0.2410 0.2075 0.1917 0.1926 0.1664 0.1664 0.1681 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.90004626 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408302.12915120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.24731168 PAW double counting = 64955.79087723 -63336.15360360 entropy T*S EENTRO = 0.00027069 eigenvalues EBANDS = -2622.99407515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.70517618 eV energy without entropy = -412.70544687 energy(sigma->0) = -412.70526641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9392 total energy-change (2. order) :-0.4837356E-02 (-0.1008523E-04) number of electron 674.0000007 magnetization -0.0348252 augmentation part 200.3775848 magnetization -0.0168278 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.070262 electrons x Angstroem Tr[quadrupol] -14287.021013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000144 eV added-field ion interaction 2.643525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64062E-02 rms(broyden)= 0.64057E-02 rms(prec ) = 0.83100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5540 24.1876 10.3711 2.4621 2.4621 2.3738 2.3738 2.1585 1.4587 1.4587 1.0386 1.0386 0.7899 0.7899 0.7485 0.7485 0.4877 0.4877 0.5742 0.5742 0.4861 0.3851 0.3851 0.3616 0.3616 0.1342 0.3186 0.2994 0.2994 0.1677 0.1677 0.1664 0.1664 0.1953 0.1935 0.2724 0.2371 0.2491 0.2418 0.2418 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.29576394 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408304.64862322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25350569 PAW double counting = 64953.89952051 -63334.23985044 entropy T*S EENTRO = 0.00032851 eigenvalues EBANDS = -2619.90380644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.71001354 eV energy without entropy = -412.71034205 energy(sigma->0) = -412.71012304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10900 total energy-change (2. order) :-0.1654460E-02 (-0.1810470E-04) number of electron 674.0000007 magnetization 0.0192791 augmentation part 200.3756839 magnetization 0.0360541 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.057176 electrons x Angstroem Tr[quadrupol] -14287.215413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction 2.151162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60059E-02 rms(broyden)= 0.60052E-02 rms(prec ) = 0.66776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5480 24.0476 10.8058 2.5485 2.4399 2.4399 2.3798 2.3798 1.4320 1.4320 1.1010 1.1010 0.7747 0.7747 0.7630 0.7630 0.6245 0.6245 0.5802 0.5802 0.4856 0.1124 0.3929 0.3929 0.3680 0.3680 0.3139 0.3139 0.2933 0.2933 0.1664 0.1664 0.1680 0.1675 0.1951 0.1937 0.2716 0.2495 0.2365 0.2426 0.2426 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.80344985 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408309.24310919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27170848 PAW double counting = 64950.18102563 -63330.48199387 entropy T*S EENTRO = 0.00046086 eigenvalues EBANDS = -2614.87635770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.71166800 eV energy without entropy = -412.71212886 energy(sigma->0) = -412.71182162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8746 total energy-change (2. order) :-0.5291590E-02 (-0.5445542E-05) number of electron 674.0000007 magnetization 0.0333094 augmentation part 200.3739584 magnetization 0.0359377 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.054415 electrons x Angstroem Tr[quadrupol] -14287.314921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000087 eV added-field ion interaction 3.995565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34672E-02 rms(broyden)= 0.34668E-02 rms(prec ) = 0.42519E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5450 24.0019 11.2127 2.6224 2.5282 2.5282 2.3766 2.3766 1.4307 1.4307 1.2078 1.2078 0.7848 0.7848 0.8236 0.8236 0.5740 0.5740 0.5715 0.5715 0.5222 0.5222 0.1101 0.3955 0.3767 0.3767 0.3722 0.3265 0.3218 0.2981 0.2981 0.1679 0.1676 0.1664 0.1664 0.1951 0.1936 0.2722 0.2489 0.2373 0.2424 0.2424 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.64786184 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408310.08933245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27230484 PAW double counting = 64950.86422299 -63331.16076952 entropy T*S EENTRO = 0.00040565 eigenvalues EBANDS = -2615.88480086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.71695958 eV energy without entropy = -412.71736524 energy(sigma->0) = -412.71709480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7968 total energy-change (2. order) :-0.4774223E-02 (-0.3297593E-05) number of electron 674.0000007 magnetization 0.0254940 augmentation part 200.3733058 magnetization 0.0231367 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.049119 electrons x Angstroem Tr[quadrupol] -14287.367506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction 4.339416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51641E-02 rms(broyden)= 0.51638E-02 rms(prec ) = 0.75202E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5352 24.0103 11.4540 2.6988 2.6988 2.5856 2.3277 2.3277 1.4235 1.4235 1.2421 1.2421 0.7837 0.7837 0.8278 0.8278 0.7266 0.6094 0.6094 0.5661 0.5661 0.5158 0.1016 0.4227 0.3874 0.3725 0.3725 0.3475 0.1664 0.1664 0.1679 0.1675 0.1952 0.1935 0.3210 0.3049 0.2959 0.2959 0.2720 0.2490 0.2373 0.2424 0.2424 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.99172874 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408310.94738267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27010532 PAW double counting = 64951.45348683 -63331.75336040 entropy T*S EENTRO = 0.00039730 eigenvalues EBANDS = -2615.36985685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72173381 eV energy without entropy = -412.72213110 energy(sigma->0) = -412.72186624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7470 total energy-change (2. order) :-0.2458166E-02 (-0.2437668E-05) number of electron 674.0000007 magnetization 0.0102361 augmentation part 200.3735989 magnetization 0.0081716 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.043849 electrons x Angstroem Tr[quadrupol] -14287.418494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction 4.135555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41734E-02 rms(broyden)= 0.41733E-02 rms(prec ) = 0.61042E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5279 24.0553 11.6130 2.8797 2.8797 2.3289 2.3289 2.3551 1.4399 1.4399 1.2224 1.2224 1.0672 0.7817 0.7817 0.7933 0.7933 0.6949 0.6949 0.5791 0.5400 0.5400 0.5268 0.1029 0.3922 0.3922 0.3698 0.3698 0.1664 0.1664 0.1680 0.1675 0.1952 0.1935 0.3172 0.3172 0.2963 0.2963 0.2720 0.2755 0.2488 0.2373 0.2423 0.2423 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.78788159 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408312.05677671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26980458 PAW double counting = 64951.39200221 -63331.69442936 entropy T*S EENTRO = 0.00040215 eigenvalues EBANDS = -2614.05622436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72419197 eV energy without entropy = -412.72459413 energy(sigma->0) = -412.72432603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6961 total energy-change (2. order) :-0.9827616E-03 (-0.1504222E-05) number of electron 674.0000007 magnetization -0.0338354 augmentation part 200.3740727 magnetization -0.0332997 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.040499 electrons x Angstroem Tr[quadrupol] -14287.460360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction 3.940372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24278E-02 rms(broyden)= 0.24276E-02 rms(prec ) = 0.32896E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3870 19.0663 9.7663 2.6438 2.3772 2.3772 2.0425 2.0425 1.4420 1.1629 1.1629 0.8013 0.8013 0.7231 0.7231 0.6026 0.6026 0.5849 0.5849 0.4790 0.0846 0.4090 0.4090 0.3760 0.3760 0.3335 0.3170 0.3047 0.2990 0.1928 0.1679 0.1674 0.1664 0.1661 0.2177 0.2726 0.2600 0.2487 0.2419 0.2419 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.59270684 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408312.93121690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26993282 PAW double counting = 64951.35227315 -63331.65788055 entropy T*S EENTRO = 0.00040935 eigenvalues EBANDS = -2612.98454736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72517474 eV energy without entropy = -412.72558408 energy(sigma->0) = -412.72531118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6993 total energy-change (2. order) :-0.7305472E-03 (-0.1884517E-05) number of electron 674.0000007 magnetization -0.0070380 augmentation part 200.3748420 magnetization 0.0028816 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.037350 electrons x Angstroem Tr[quadrupol] -14287.504055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction 3.634018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27253E-02 rms(broyden)= 0.27249E-02 rms(prec ) = 0.31078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4131 20.3699 10.2380 2.6204 2.3807 2.3807 2.1317 2.1317 1.4765 1.1265 1.1265 0.8036 0.8036 0.7249 0.7249 0.7168 0.7168 0.5669 0.5669 0.5088 0.0648 0.4206 0.4206 0.4025 0.3769 0.3546 0.1676 0.1676 0.1665 0.1661 0.1928 0.3209 0.2100 0.3081 0.2900 0.3025 0.2726 0.2487 0.2450 0.2399 0.2419 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.28636015 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408313.74123238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26742466 PAW double counting = 64951.30270847 -63331.61657423 entropy T*S EENTRO = 0.00038881 eigenvalues EBANDS = -2611.85812868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72590528 eV energy without entropy = -412.72629409 energy(sigma->0) = -412.72603489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6319 total energy-change (2. order) : 0.3192691E-04 (-0.6270140E-06) number of electron 674.0000007 magnetization 0.0043880 augmentation part 200.3742229 magnetization 0.0083621 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.036128 electrons x Angstroem Tr[quadrupol] -14287.517358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction 3.515124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13833E-02 rms(broyden)= 0.13829E-02 rms(prec ) = 0.16673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4173 20.5770 10.6282 2.7246 2.2609 2.2609 2.0934 2.0934 1.5002 1.2567 1.2567 0.9441 0.9441 0.7566 0.7566 0.6914 0.6914 0.5762 0.5762 0.5917 0.0597 0.4765 0.4765 0.4194 0.3939 0.3724 0.3540 0.1928 0.1661 0.1665 0.1679 0.1674 0.2157 0.3208 0.2938 0.3067 0.3067 0.2726 0.2490 0.2460 0.2419 0.2419 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.16746884 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408314.28981907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26978205 PAW double counting = 64951.75367917 -63332.06765339 entropy T*S EENTRO = 0.00037938 eigenvalues EBANDS = -2611.19285827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72587336 eV energy without entropy = -412.72625274 energy(sigma->0) = -412.72599982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6517 total energy-change (2. order) :-0.2975418E-03 (-0.6373446E-06) number of electron 674.0000007 magnetization 0.0013258 augmentation part 200.3738992 magnetization 0.0025301 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.033788 electrons x Angstroem Tr[quadrupol] -14287.535268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 3.186590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93779E-03 rms(broyden)= 0.93729E-03 rms(prec ) = 0.10797E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 20.5773 10.9106 2.8757 2.2848 2.2848 1.9657 1.9657 2.0671 1.5025 1.1083 1.1083 0.7997 0.7997 0.7636 0.7328 0.6591 0.6591 0.6255 0.5577 0.0679 0.5192 0.4634 0.4294 0.4088 0.3740 0.3582 0.1928 0.1661 0.1664 0.1679 0.1675 0.2152 0.3295 0.3195 0.3066 0.3042 0.2860 0.2726 0.2489 0.2455 0.2386 0.2419 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.83893933 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408315.04741640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27162007 PAW double counting = 64951.91123615 -63332.22563626 entropy T*S EENTRO = 0.00036932 eigenvalues EBANDS = -2610.10843102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72617090 eV energy without entropy = -412.72654022 energy(sigma->0) = -412.72629401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5717 total energy-change (2. order) :-0.4387916E-03 (-0.4986414E-06) number of electron 674.0000007 magnetization 0.0000479 augmentation part 200.3737917 magnetization 0.0014686 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.032084 electrons x Angstroem Tr[quadrupol] -14287.540180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 2.834459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62787E-03 rms(broyden)= 0.62715E-03 rms(prec ) = 0.69661E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4187 20.6418 11.0908 2.9964 2.4489 2.4489 1.9849 1.9849 1.9536 1.5174 1.1673 1.1673 0.9135 0.9135 0.7463 0.7463 0.6636 0.6636 0.6150 0.0851 0.5452 0.5194 0.5194 0.4902 0.4072 0.3896 0.3727 0.3582 0.1662 0.1662 0.1679 0.1675 0.1928 0.3233 0.2160 0.3117 0.3048 0.2950 0.2731 0.2731 0.2491 0.2387 0.2435 0.2418 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.48681232 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408315.52224217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27205494 PAW double counting = 64951.79503857 -63332.10961875 entropy T*S EENTRO = 0.00037202 eigenvalues EBANDS = -2609.28217454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72660969 eV energy without entropy = -412.72698171 energy(sigma->0) = -412.72673370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4591 total energy-change (2. order) :-0.2885949E-03 (-0.2984439E-06) number of electron 674.0000007 magnetization 0.0032514 augmentation part 200.3737462 magnetization 0.0045418 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.031085 electrons x Angstroem Tr[quadrupol] -14287.544293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 2.653474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62113E-03 rms(broyden)= 0.62044E-03 rms(prec ) = 0.75538E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2437 12.9074 9.4324 2.8325 2.5921 2.5921 1.8660 1.5938 1.5938 1.4468 1.2896 0.8438 0.8060 0.8060 0.7705 0.6239 0.6239 0.0889 0.5293 0.5293 0.4969 0.4319 0.2015 0.1662 0.1662 0.1678 0.1673 0.3899 0.3808 0.3652 0.3528 0.3151 0.3151 0.3003 0.2777 0.2724 0.2490 0.2451 0.2420 0.2384 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.30582891 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408315.79950578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27217221 PAW double counting = 64951.64766897 -63331.96224718 entropy T*S EENTRO = 0.00037383 eigenvalues EBANDS = -2608.82433717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72689828 eV energy without entropy = -412.72727212 energy(sigma->0) = -412.72702289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4375 total energy-change (2. order) :-0.1650295E-03 (-0.2069535E-06) number of electron 674.0000007 magnetization -0.0002394 augmentation part 200.3737020 magnetization 0.0000149 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.030473 electrons x Angstroem Tr[quadrupol] -14287.547072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction 2.510302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46130E-03 rms(broyden)= 0.46038E-03 rms(prec ) = 0.57481E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2640 13.2521 9.5730 3.5841 2.5930 2.5930 1.7850 1.7850 1.6096 1.6096 1.1813 0.9005 0.9005 0.8425 0.7348 0.6427 0.6427 0.5826 0.0899 0.5248 0.5095 0.4329 0.4207 0.4207 0.3756 0.3576 0.2012 0.1662 0.1662 0.1678 0.1673 0.3378 0.3146 0.3029 0.2968 0.2718 0.2729 0.2492 0.2448 0.2419 0.2385 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.16265810 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408316.02641206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27238800 PAW double counting = 64951.55400694 -63331.86864781 entropy T*S EENTRO = 0.00037569 eigenvalues EBANDS = -2608.45458010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72706331 eV energy without entropy = -412.72743900 energy(sigma->0) = -412.72718854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4132 total energy-change (2. order) :-0.8760743E-04 (-0.1533576E-06) number of electron 674.0000007 magnetization -0.0008208 augmentation part 200.3737674 magnetization 0.0000186 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.029546 electrons x Angstroem Tr[quadrupol] -14287.554370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 2.345827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44810E-03 rms(broyden)= 0.44715E-03 rms(prec ) = 0.56426E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 13.3142 9.6697 4.4953 2.4753 2.4753 1.9889 1.9889 1.5882 1.5882 1.3350 0.9421 0.9421 0.8466 0.7425 0.6422 0.6422 0.6462 0.6029 0.0881 0.4956 0.4539 0.4539 0.4382 0.3910 0.3642 0.3575 0.2009 0.1662 0.1662 0.1678 0.1673 0.3203 0.3142 0.2990 0.2653 0.2736 0.2724 0.2345 0.2492 0.2444 0.2386 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.99818514 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408316.31373355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27244401 PAW double counting = 64951.39217279 -63331.70716362 entropy T*S EENTRO = 0.00037807 eigenvalues EBANDS = -2608.00258169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72715092 eV energy without entropy = -412.72752899 energy(sigma->0) = -412.72727694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3732 total energy-change (2. order) :-0.8904267E-04 (-0.9763894E-07) number of electron 674.0000007 magnetization -0.0009090 augmentation part 200.3737855 magnetization -0.0000475 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.028722 electrons x Angstroem Tr[quadrupol] -14287.563821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 2.280333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38030E-03 rms(broyden)= 0.37919E-03 rms(prec ) = 0.50096E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 13.3170 9.6635 5.2598 2.3577 2.3577 2.3476 1.9101 1.6280 1.6280 1.3908 1.0600 0.8692 0.8692 0.8507 0.7104 0.6857 0.6319 0.6424 0.5164 0.5164 0.0911 0.4355 0.4236 0.4236 0.3706 0.3641 0.3575 0.1662 0.1662 0.1678 0.1672 0.2016 0.3151 0.3151 0.2989 0.2255 0.2704 0.2728 0.2496 0.2478 0.2478 0.2385 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.93269236 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408316.54666772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27256326 PAW double counting = 64951.32438290 -63331.63978318 entropy T*S EENTRO = 0.00037574 eigenvalues EBANDS = -2607.70395124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72723996 eV energy without entropy = -412.72761570 energy(sigma->0) = -412.72736521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3346 total energy-change (2. order) :-0.5551780E-04 (-0.5615252E-07) number of electron 674.0000007 magnetization -0.0005868 augmentation part 200.3737888 magnetization 0.0001563 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.028249 electrons x Angstroem Tr[quadrupol] -14287.569801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 2.242800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26682E-03 rms(broyden)= 0.26524E-03 rms(prec ) = 0.35493E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2993 13.3108 9.7034 5.7276 2.5851 2.3038 2.3038 1.6161 1.6161 1.8074 1.7424 1.2289 0.8866 0.8866 0.8635 0.7417 0.7417 0.6425 0.6113 0.5547 0.5547 0.5121 0.1056 0.4344 0.4344 0.4006 0.3630 0.3630 0.3510 0.1662 0.1662 0.1678 0.1672 0.1992 0.3144 0.3119 0.2992 0.2203 0.2722 0.2722 0.2489 0.2450 0.2450 0.2387 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.89516008 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408316.69450644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27268508 PAW double counting = 64951.31628904 -63331.63185371 entropy T*S EENTRO = 0.00037631 eigenvalues EBANDS = -2607.51859378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72729548 eV energy without entropy = -412.72767180 energy(sigma->0) = -412.72742092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2924 total energy-change (2. order) :-0.4568437E-04 (-0.2944411E-07) number of electron 674.0000007 magnetization 0.0003701 augmentation part 200.3737841 magnetization 0.0009297 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.027960 electrons x Angstroem Tr[quadrupol] -14287.574428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 2.219833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12208E-03 rms(broyden)= 0.11856E-03 rms(prec ) = 0.13099E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1545 11.6745 5.8377 2.5305 2.5305 2.0536 2.0536 2.1219 2.1219 1.5093 1.2678 0.9192 0.9192 0.8861 0.8168 0.6924 0.6712 0.6040 0.5169 0.5169 0.0930 0.4936 0.4375 0.4375 0.3994 0.3626 0.3486 0.1662 0.1668 0.1680 0.2026 0.3197 0.3077 0.2943 0.2201 0.2722 0.2722 0.2375 0.2499 0.2427 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.87219289 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408316.80294925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27278031 PAW double counting = 64951.30896086 -63331.62446172 entropy T*S EENTRO = 0.00037615 eigenvalues EBANDS = -2607.38738834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72734117 eV energy without entropy = -412.72771732 energy(sigma->0) = -412.72746655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2966 total energy-change (2. order) :-0.2469455E-04 (-0.3124955E-07) number of electron 674.0000007 magnetization -0.0000999 augmentation part 200.3737584 magnetization 0.0001418 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.027704 electrons x Angstroem Tr[quadrupol] -14287.578362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 2.199546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10657E-03 rms(broyden)= 0.10254E-03 rms(prec ) = 0.12121E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1621 11.7104 6.0035 2.7010 2.6200 2.0732 2.0732 2.1682 2.1682 1.5377 1.2619 1.0603 0.9559 0.9559 0.8572 0.7391 0.6865 0.6191 0.5942 0.5035 0.5035 0.0888 0.4755 0.4348 0.4073 0.3982 0.1663 0.1668 0.1680 0.2006 0.3531 0.3392 0.3163 0.3071 0.2940 0.2206 0.2721 0.2721 0.2375 0.2499 0.2427 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.85190670 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408316.90150643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27289970 PAW double counting = 64951.29900074 -63331.61430527 entropy T*S EENTRO = 0.00037537 eigenvalues EBANDS = -2607.26888460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72736586 eV energy without entropy = -412.72774123 energy(sigma->0) = -412.72749098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2918 total energy-change (2. order) :-0.3379300E-04 (-0.2675930E-07) number of electron 674.0000007 magnetization 0.0000610 augmentation part 200.3737596 magnetization 0.0003349 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.027640 electrons x Angstroem Tr[quadrupol] -14287.579025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 2.194486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96017E-04 rms(broyden)= 0.91527E-04 rms(prec ) = 0.10282E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1611 11.7095 6.0356 3.1518 2.3712 2.2987 2.2987 1.9685 1.9685 1.6821 1.2624 1.2624 0.9761 0.9761 0.8590 0.7461 0.6865 0.6395 0.6087 0.5166 0.5166 0.0862 0.4935 0.4259 0.4259 0.3964 0.1663 0.1670 0.1679 0.1959 0.3694 0.3507 0.3370 0.2176 0.3164 0.2939 0.3070 0.2723 0.2723 0.2498 0.2370 0.2421 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.84684651 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408316.91560116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27281155 PAW double counting = 64951.28191424 -63331.59710132 entropy T*S EENTRO = 0.00037567 eigenvalues EBANDS = -2607.24979306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72739965 eV energy without entropy = -412.72777532 energy(sigma->0) = -412.72752488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2629 total energy-change (2. order) :-0.1689741E-04 (-0.1744099E-07) number of electron 674.0000007 magnetization 0.0000642 augmentation part 200.3737506 magnetization 0.0002637 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.027573 electrons x Angstroem Tr[quadrupol] -14287.579899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 2.189147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79437E-04 rms(broyden)= 0.73947E-04 rms(prec ) = 0.83476E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1627 11.7092 6.2261 3.6122 2.4008 2.2411 2.2411 1.9880 1.9880 1.7653 1.3473 1.2653 0.9821 0.9821 0.8605 0.7286 0.7286 0.6474 0.6474 0.5192 0.5192 0.5328 0.0925 0.4831 0.4349 0.3993 0.3939 0.1823 0.1662 0.1670 0.1679 0.3536 0.3372 0.2181 0.2181 0.3162 0.3070 0.2944 0.2727 0.2727 0.2409 0.2429 0.2492 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.84150791 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408316.93578006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27276583 PAW double counting = 64951.27130312 -63331.58645822 entropy T*S EENTRO = 0.00037547 eigenvalues EBANDS = -2607.22427853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72741655 eV energy without entropy = -412.72779202 energy(sigma->0) = -412.72754171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2589 total energy-change (2. order) :-0.1322371E-04 (-0.1442496E-07) number of electron 674.0000007 magnetization -0.0000246 augmentation part 200.3737649 magnetization 0.0001467 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.027878 electrons x Angstroem Tr[quadrupol] -14287.534714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 1.298408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30370E-03 rms(broyden)= 0.30229E-03 rms(prec ) = 0.43313E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1632 11.7116 6.2994 3.8897 2.4198 2.2541 2.2541 1.9920 1.9920 1.7765 1.3118 1.2589 1.2589 0.9341 0.8792 0.7799 0.7585 0.0385 0.6606 0.6606 0.6095 0.5331 0.5331 0.5216 0.4252 0.4252 0.3934 0.1662 0.1672 0.1679 0.1919 0.1973 0.3676 0.3449 0.3372 0.2213 0.3137 0.3066 0.2949 0.2730 0.2730 0.2516 0.2491 0.2432 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.95076874 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408316.94633928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27273477 PAW double counting = 64951.26517352 -63331.58031186 entropy T*S EENTRO = 0.00037599 eigenvalues EBANDS = -2606.32297958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72742977 eV energy without entropy = -412.72780577 energy(sigma->0) = -412.72755510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) :-0.1175526E-04 (-0.8779113E-08) number of electron 674.0000007 magnetization 0.0003604 augmentation part 200.3737601 magnetization 0.0005194 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.027781 electrons x Angstroem Tr[quadrupol] -14287.517396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 0.962343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51615E-04 rms(broyden)= 0.42634E-04 rms(prec ) = 0.45213E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1968 11.2850 6.4547 4.0699 2.5836 2.2388 2.0806 1.7968 1.7067 1.6766 1.2338 1.1088 0.9546 0.7699 0.7699 0.0433 0.7139 0.6455 0.6455 0.5802 0.5802 0.4942 0.4348 0.4348 0.1659 0.1676 0.1847 0.3854 0.3634 0.3543 0.3350 0.2116 0.3158 0.3082 0.2206 0.2799 0.2747 0.2632 0.2443 0.2481 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.61470361 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408316.92696003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27262763 PAW double counting = 64951.25683204 -63331.57199393 entropy T*S EENTRO = 0.00037573 eigenvalues EBANDS = -2606.00617450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72744153 eV energy without entropy = -412.72781726 energy(sigma->0) = -412.72756677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2566 total energy-change (2. order) :-0.1187203E-04 (-0.1279002E-07) number of electron 674.0000007 magnetization 0.0001356 augmentation part 200.3737450 magnetization 0.0001668 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.027482 electrons x Angstroem Tr[quadrupol] -14287.514543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 0.869976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22453E-03 rms(broyden)= 0.22263E-03 rms(prec ) = 0.32742E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2141 11.3266 6.9426 4.1589 2.6308 2.6308 1.9809 1.9809 1.7001 1.5578 1.3010 1.3010 0.9628 0.0383 0.8111 0.7588 0.7588 0.7176 0.6288 0.6288 0.5771 0.5529 0.1658 0.1675 0.1834 0.4464 0.4355 0.4040 0.2125 0.2183 0.3673 0.3620 0.3527 0.3369 0.3148 0.3048 0.2800 0.2745 0.2636 0.2442 0.2480 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.52233726 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408316.94525787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27262549 PAW double counting = 64951.25414965 -63331.56930845 entropy T*S EENTRO = 0.00037519 eigenvalues EBANDS = -2605.89552259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72745340 eV energy without entropy = -412.72782859 energy(sigma->0) = -412.72757846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2505 total energy-change (2. order) :-0.9939387E-05 (-0.1097238E-07) number of electron 674.0000007 magnetization 0.0001356 augmentation part 200.3737450 magnetization 0.0001668 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.027337 electrons x Angstroem Tr[quadrupol] -14287.519340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 0.946960 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.59932115 Ewald energy TEWEN = 358474.68251461 -Hartree energ DENC = -408316.94906925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27260938 PAW double counting = 64951.25693385 -63331.57209116 entropy T*S EENTRO = 0.00037543 eigenvalues EBANDS = -2605.96869066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72746334 eV energy without entropy = -412.72783878 energy(sigma->0) = -412.72758849 -------------------------------------------------------------------------------------------------------- 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 -73.9650 2 -73.9597 3 -73.9630 4 -73.9588 5 -73.9495 6 -73.9417 7 -73.9495 8 -73.9589 9 -73.9638 10 -73.9603 11 -73.9643 12 -73.9480 13 -73.9643 14 -73.9630 15 -73.9631 16 -73.9606 17 -74.4684 18 -74.4739 19 -74.4566 20 -74.4387 21 -74.4617 22 -74.4574 23 -74.4562 24 -74.4733 25 -74.4396 26 -74.4501 27 -74.4387 28 -74.4522 29 -74.4767 30 -74.4661 31 -74.4561 32 -74.4484 33 -74.4278 34 -74.4092 35 -74.4305 36 -74.4374 37 -74.4377 38 -74.4329 39 -74.4357 40 -74.4379 41 -74.4178 42 -74.4218 43 -74.4093 44 -74.4224 45 -74.4151 46 -74.4349 47 -74.4676 48 -74.4304 49 -73.8733 50 -73.9224 51 -73.8732 52 -73.9438 53 -74.2092 54 -73.9091 55 -73.9081 56 -73.9344 57 -73.9374 58 -73.9239 59 -73.9200 60 -73.9644 61 -73.9395 62 -73.8998 63 -73.9060 64 -73.9426 65 -38.4297 66 -40.5628 67 -40.6073 68 -41.7967 69 -76.6202 70 -76.9759 71 -76.5880 72 -76.2785 73 -94.7692 E-fermi : -0.2681 XC(G=0): -5.0906 alpha+bet : -5.3824 Fermi energy: -0.2681411696 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.2409 1.00000 2 -22.2831 1.00000 3 -21.6849 1.00000 4 -20.9397 1.00000 5 -12.7333 1.00000 6 -10.4358 1.00000 7 -9.8906 1.00000 8 -9.5151 1.00000 9 -8.5454 1.00000 10 -8.1363 1.00000 11 -8.0577 1.00000 12 -8.0567 1.00000 13 -8.0540 1.00000 14 -8.0486 1.00000 15 -8.0420 1.00000 16 -8.0332 1.00000 17 -7.5962 1.00000 18 -7.4112 1.00000 19 -7.3544 1.00000 20 -7.1241 1.00000 21 -7.1190 1.00000 22 -7.1161 1.00000 23 -7.0083 1.00000 24 -6.9785 1.00000 25 -6.9766 1.00000 26 -6.9754 1.00000 27 -6.9710 1.00000 28 -6.9707 1.00000 29 -6.9701 1.00000 30 -6.9673 1.00000 31 -6.9622 1.00000 32 -6.5259 1.00000 33 -6.5181 1.00000 34 -6.5118 1.00000 35 -6.4653 1.00000 36 -6.2674 1.00000 37 -6.2285 1.00000 38 -6.2258 1.00000 39 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7.4404 0.00000 446 7.4591 0.00000 447 7.5127 0.00000 448 7.5497 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -26.2409 1.00000 2 -22.2829 1.00000 3 -21.6847 1.00000 4 -20.9397 1.00000 5 -12.7333 1.00000 6 -10.4357 1.00000 7 -9.6475 1.00000 8 -9.5145 1.00000 9 -8.9670 1.00000 10 -8.3588 1.00000 11 -8.3559 1.00000 12 -8.3081 1.00000 13 -8.1254 1.00000 14 -7.6695 1.00000 15 -7.5866 1.00000 16 -7.4668 1.00000 17 -7.4636 1.00000 18 -7.3352 1.00000 19 -7.1734 1.00000 20 -7.1421 1.00000 21 -7.1355 1.00000 22 -7.1282 1.00000 23 -7.1247 1.00000 24 -6.9517 1.00000 25 -6.9472 1.00000 26 -6.8914 1.00000 27 -6.7912 1.00000 28 -6.7886 1.00000 29 -6.7596 1.00000 30 -6.7254 1.00000 31 -6.7230 1.00000 32 -6.6445 1.00000 33 -6.6305 1.00000 34 -6.5915 1.00000 35 -6.5200 1.00000 36 -6.5079 1.00000 37 -6.5035 1.00000 38 -6.4736 1.00000 39 -6.4001 1.00000 40 -6.3913 1.00000 41 -6.3861 1.00000 42 -6.3651 1.00000 43 -6.3620 1.00000 44 -6.2778 1.00000 45 -6.2599 1.00000 46 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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) -37.93437 E6 (eV) : -20.0695 E8 (eV) : -17.8649 % E8 : 47.09 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 393925.79427393484.96992************ -380.40790 -288.10593 207.89820 Hartree404094.06894403758.65113************ -292.70884 -176.74071 139.73296 E(xc) -2995.68751 -2995.81439 -3014.19022 -0.30306 -0.43946 0.08701 Local ************************816304.43393 667.05755 455.12339 -337.83874 n-local 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-.158E+01 0.642E-04 0.197E-05 0.273E-02 ----------------------------------------------------------------------------------------------- -.486E+02 0.145E+02 -.148E+02 0.114E-12 -.142E-12 0.682E-12 0.486E+02 -.145E+02 0.155E+02 0.593E-03 -.201E-03 -.700E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.95235 6.34213 0.08079 0.002102 0.005650 -0.257746 9.56649 8.74253 0.08079 0.005143 0.014630 -0.257488 8.18064 6.34213 0.08082 0.014014 0.003912 -0.226086 6.79477 8.74254 0.08082 0.010398 0.021917 -0.228907 12.33820 3.94174 0.08079 -0.013791 -0.005786 -0.261946 10.95236 1.54138 0.08078 0.006835 0.019564 -0.271287 9.56651 3.94174 0.08079 0.021606 -0.000812 -0.256046 2.63717 1.54137 0.08078 -0.007992 0.004270 -0.271795 15.10994 8.74253 0.08082 -0.000539 0.019052 -0.231533 13.72406 6.34213 0.08082 -0.013456 0.002305 -0.231270 12.33820 8.74252 0.08082 -0.008608 0.004167 -0.233185 5.40890 6.34214 0.08079 0.003994 0.010522 -0.256180 8.18064 1.54136 0.08079 0.010400 0.003042 -0.260246 6.79478 3.94174 0.08082 0.016774 -0.002721 -0.225388 5.40889 1.54136 0.08082 -0.006256 -0.000467 -0.230275 4.02303 3.94173 0.08082 -0.013022 -0.010276 -0.231394 12.33820 7.14225 2.34438 -0.000765 0.001650 0.230421 10.95234 4.74185 2.34437 0.001704 -0.016931 0.223831 9.56647 7.14228 2.34436 -0.004156 0.031299 0.211718 13.72413 4.74188 2.34440 0.066070 0.017519 0.246985 10.95233 9.54262 2.34440 -0.005646 -0.010125 0.244162 4.02307 2.34150 2.34440 0.046024 0.014353 0.249750 8.18062 9.54262 2.34434 0.013994 -0.008397 0.190852 12.33821 2.34147 2.34435 0.008815 -0.006807 0.196078 8.18053 4.74189 2.34446 -0.079181 0.023102 0.308116 6.79469 7.14218 2.34448 -0.055546 -0.072135 0.327825 5.40888 4.74189 2.34451 -0.010279 0.026823 0.353870 15.10996 7.14218 2.34446 0.039747 -0.067687 0.307999 9.56646 2.34149 2.34439 -0.015201 0.005916 0.237698 13.72404 9.54261 2.34438 -0.018500 -0.024648 0.228572 6.79471 2.34149 2.34441 -0.035364 0.011508 0.260500 16.49579 9.54255 2.34443 0.002541 -0.084366 0.278178 5.41389 3.13695 4.61572 -0.027247 -0.003119 -0.023253 4.02814 5.53742 4.61988 -0.062064 -0.026599 -0.139076 2.63607 3.13473 4.59826 -0.006516 0.009577 0.001832 12.33453 5.53011 4.59731 0.006267 -0.002917 0.016573 6.79524 0.73558 4.60176 0.009999 0.008631 0.009420 10.94891 7.93309 4.60172 -0.002499 -0.008679 0.014335 4.01989 0.73467 4.59996 -0.001492 0.002731 0.010402 13.72039 7.93659 4.60044 0.009672 0.007022 0.023769 9.56354 5.53186 4.60077 -0.000686 -0.023662 0.032951 8.17762 3.14005 4.60659 0.025680 -0.006855 -0.007576 6.78811 5.53582 4.62590 -0.001773 0.029901 -0.018578 10.94939 3.13126 4.60239 -0.001013 0.022830 0.042678 8.17782 7.93444 4.60054 0.010027 0.022217 0.024510 1.24594 0.73405 4.59814 0.006327 0.009371 0.018636 5.40708 7.92842 4.61509 0.019845 -0.110172 0.151178 9.56708 0.73798 4.59649 -0.009638 0.004227 0.018681 6.80779 3.91002 6.92821 -0.032578 -0.027240 -0.139122 5.40352 1.51247 6.90373 0.008147 0.078867 0.001194 4.00559 3.90906 6.90127 0.018675 -0.089111 -0.168703 8.17833 1.51788 6.90665 -0.011898 0.083321 0.106679 5.39681 6.33870 6.93789 -0.049874 -0.278205 0.026398 15.09426 8.74475 6.89553 0.014002 -0.016771 0.017416 13.69484 6.33118 6.89213 0.000660 -0.007101 -0.054680 12.32829 8.72800 6.90639 0.006296 0.000419 -0.026144 2.63088 1.51955 6.90336 0.023130 0.040305 -0.010262 12.32908 3.92194 6.90426 0.037040 0.001097 -0.012163 10.95089 1.52480 6.91028 0.004979 -0.001190 -0.041632 9.57536 3.92308 6.91692 -0.190675 -0.085012 0.352694 9.56365 8.72495 6.90677 -0.003434 -0.005173 -0.024462 8.20303 6.33073 6.91233 -0.083620 -0.016557 -0.044091 6.80341 8.73798 6.90250 -0.014489 -0.012705 0.020446 10.94876 6.32474 6.90981 0.001004 0.009108 -0.030866 8.81707 3.22300 9.10591 0.727272 0.477796 2.506671 8.38903 5.64240 9.10139 0.143786 -0.168812 -1.355190 5.69340 5.22866 9.42291 2.035567 -2.836246 0.873626 5.52935 6.66771 9.41808 1.962274 4.197577 1.528687 8.25825 5.42953 10.03532 7.083841 11.767257 -1.361223 5.10672 5.90671 9.18453 -4.677892 -0.117163 -2.725742 8.93018 3.42007 10.31898 1.066895 -4.943088 -3.855598 6.66829 4.36153 10.09839 -16.895234 -5.506589 -6.298737 7.79115 4.31205 10.73984 8.869381 -2.409332 10.372538 ----------------------------------------------------------------------------------- total drift: -0.000202 -0.000334 -0.004548 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -450.6618297832 eV energy without entropy= -450.6622052181 energy(sigma->0) = -450.66195493 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.377 0.218 7.204 7.798 2 0.377 0.218 7.204 7.798 3 0.376 0.218 7.204 7.798 4 0.376 0.218 7.204 7.798 5 0.376 0.218 7.205 7.799 6 0.377 0.217 7.206 7.800 7 0.377 0.217 7.205 7.799 8 0.376 0.218 7.204 7.798 9 0.377 0.218 7.203 7.798 10 0.377 0.218 7.204 7.798 11 0.377 0.218 7.203 7.798 12 0.378 0.218 7.204 7.799 13 0.377 0.218 7.204 7.798 14 0.377 0.218 7.203 7.798 15 0.377 0.218 7.203 7.798 16 0.377 0.218 7.204 7.798 17 0.367 0.277 7.198 7.842 18 0.367 0.277 7.197 7.842 19 0.367 0.277 7.199 7.843 20 0.366 0.276 7.201 7.843 21 0.367 0.277 7.199 7.843 22 0.367 0.276 7.199 7.842 23 0.367 0.277 7.199 7.843 24 0.367 0.278 7.197 7.842 25 0.366 0.276 7.201 7.842 26 0.366 0.276 7.199 7.840 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.199 7.841 29 0.367 0.277 7.197 7.841 30 0.367 0.277 7.198 7.843 31 0.367 0.276 7.199 7.842 32 0.367 0.277 7.201 7.844 33 0.364 0.271 7.196 7.832 34 0.365 0.271 7.198 7.834 35 0.365 0.272 7.198 7.835 36 0.365 0.273 7.197 7.835 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.272 7.197 7.834 40 0.365 0.273 7.197 7.835 41 0.365 0.272 7.200 7.837 42 0.365 0.272 7.198 7.834 43 0.364 0.271 7.197 7.832 44 0.365 0.273 7.200 7.838 45 0.365 0.271 7.201 7.837 46 0.366 0.273 7.198 7.836 47 0.366 0.274 7.190 7.830 48 0.366 0.273 7.199 7.837 49 0.367 0.209 7.219 7.796 50 0.375 0.214 7.203 7.792 51 0.372 0.208 7.216 7.796 52 0.375 0.218 7.202 7.795 53 0.356 0.235 7.174 7.766 54 0.375 0.214 7.208 7.797 55 0.374 0.211 7.210 7.795 56 0.376 0.215 7.201 7.793 57 0.376 0.215 7.200 7.792 58 0.376 0.214 7.202 7.793 59 0.375 0.214 7.203 7.792 60 0.377 0.223 7.203 7.804 61 0.376 0.216 7.200 7.793 62 0.381 0.220 7.217 7.819 63 0.375 0.214 7.207 7.796 64 0.376 0.216 7.201 7.793 65 0.875 0.344 0.159 1.377 66 1.146 0.701 0.366 2.213 67 1.257 0.938 0.443 2.637 68 1.279 0.770 0.432 2.481 69 0.144 0.680 0.000 0.824 70 0.146 0.655 0.000 0.801 71 0.153 0.631 0.000 0.784 72 0.150 0.672 0.000 0.822 73 0.492 0.754 0.202 1.447 -------------------------------------------------- tot 29.36 21.86 462.48 513.70 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): 5920.605 User time (sec): 4716.139 System time (sec): 1204.466 Elapsed time (sec): 5925.858 Maximum memory used (kb): 216432. Average memory used (kb): N/A Minor page faults: 181471 Major page faults: 9 Voluntary context switches: 3522