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 11:30:08 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 0.662 0.663 0.002- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.77 18 2.77 19 2.77 2 0.412 0.913 0.002- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.77 21 2.77 19 2.77 3 0.412 0.663 0.002- 2 2.77 1 2.77 7 2.77 14 2.77 4 2.77 12 2.77 19 2.77 25 2.77 26 2.77 4 0.162 0.913 0.002- 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 12 2.77 23 2.77 32 2.77 26 2.77 5 0.912 0.413 0.002- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.77 24 2.77 20 2.77 6 0.912 0.163 0.002- 8 2.77 9 2.77 5 2.77 4 2.77 13 2.77 7 2.77 29 2.77 24 2.77 32 2.77 7 0.662 0.413 0.002- 5 2.77 14 2.77 6 2.77 3 2.77 1 2.77 13 2.77 18 2.77 29 2.77 25 2.77 8 0.162 0.163 0.002- 4 2.77 6 2.77 5 2.77 16 2.77 2 2.77 15 2.77 23 2.77 24 2.77 22 2.77 9 0.912 0.913 0.002- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 32 2.77 30 2.77 28 2.77 10 0.912 0.663 0.002- 11 2.77 1 2.77 12 2.77 16 2.77 9 2.77 5 2.77 17 2.77 28 2.77 20 2.77 11 0.662 0.913 0.002- 1 2.77 2 2.77 10 2.77 15 2.77 13 2.77 9 2.77 30 2.77 21 2.77 17 2.77 12 0.162 0.663 0.002- 10 2.77 16 2.77 9 2.77 4 2.77 3 2.77 14 2.77 26 2.77 28 2.77 27 2.77 13 0.662 0.163 0.002- 9 2.77 6 2.77 11 2.77 14 2.77 15 2.77 7 2.77 29 2.77 30 2.77 31 2.77 14 0.412 0.413 0.002- 7 2.77 3 2.77 13 2.77 15 2.77 12 2.77 16 2.77 25 2.77 31 2.77 27 2.77 15 0.412 0.163 0.002- 11 2.77 2 2.77 13 2.77 16 2.77 14 2.77 8 2.77 31 2.77 21 2.77 22 2.77 16 0.162 0.413 0.002- 8 2.77 5 2.77 15 2.77 12 2.77 10 2.77 14 2.77 22 2.77 20 2.77 27 2.77 17 0.745 0.747 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 20 2.77 30 2.77 21 2.77 1 2.77 10 2.77 11 2.77 18 0.745 0.497 0.079- 36 2.76 41 2.77 44 2.77 24 2.77 17 2.77 29 2.77 19 2.77 25 2.77 20 2.77 7 2.77 5 2.77 1 2.77 19 0.495 0.747 0.079- 38 2.76 45 2.77 21 2.77 23 2.77 17 2.77 18 2.77 25 2.77 26 2.77 3 2.77 1 2.77 2 2.77 41 2.77 20 0.995 0.497 0.079- 36 2.76 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.77 5 2.77 10 2.77 35 2.78 34 2.78 21 0.495 0.997 0.079- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 30 2.77 31 2.77 17 2.77 22 2.77 2 2.77 11 2.77 15 2.77 22 0.245 0.247 0.079- 39 2.77 31 2.77 27 2.77 20 2.77 24 2.77 21 2.77 23 2.77 16 2.77 15 2.77 8 2.77 35 2.77 33 2.78 23 0.245 0.997 0.079- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77 26 2.77 4 2.77 2 2.77 8 2.77 24 0.995 0.247 0.079- 44 2.76 46 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77 5 2.77 8 2.77 6 2.77 35 2.78 25 0.495 0.497 0.079- 41 2.76 42 2.77 26 2.77 31 2.77 27 2.77 29 2.77 19 2.77 18 2.77 14 2.77 3 2.77 7 2.77 43 2.78 26 0.245 0.747 0.079- 45 2.76 47 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77 12 2.77 3 2.77 4 2.77 43 2.78 27 0.245 0.497 0.079- 20 2.77 28 2.77 22 2.77 31 2.77 26 2.77 25 2.77 16 2.77 12 2.77 14 2.77 43 2.77 34 2.78 33 2.78 28 0.995 0.747 0.079- 40 2.76 47 2.77 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77 10 2.77 12 2.77 9 2.77 34 2.79 29 0.745 0.247 0.079- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 31 2.77 32 2.77 24 2.77 13 2.77 6 2.77 7 2.77 30 0.745 0.997 0.079- 37 2.76 48 2.77 40 2.77 32 2.77 29 2.77 21 2.77 17 2.77 31 2.77 28 2.77 11 2.77 9 2.77 13 2.77 31 0.495 0.247 0.079- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77 15 2.77 14 2.77 13 2.77 33 2.78 32 0.995 0.997 0.079- 46 2.76 48 2.76 26 2.77 30 2.77 28 2.77 23 2.77 29 2.77 24 2.77 9 2.77 4 2.77 6 2.77 47 2.78 33 0.328 0.330 0.158- 35 2.77 34 2.77 43 2.77 42 2.77 37 2.78 39 2.78 22 2.78 31 2.78 27 2.78 49 2.79 50 2.80 51 2.81 34 0.079 0.579 0.158- 33 2.77 43 2.77 35 2.77 47 2.77 40 2.78 36 2.78 27 2.78 20 2.78 28 2.79 55 2.79 53 2.80 51 2.82 35 0.079 0.330 0.158- 33 2.77 34 2.77 36 2.77 22 2.77 39 2.77 44 2.78 24 2.78 46 2.78 20 2.78 58 2.80 51 2.80 57 2.81 36 0.829 0.579 0.157- 18 2.76 20 2.76 17 2.77 35 2.77 41 2.77 44 2.77 38 2.77 40 2.78 34 2.78 55 2.79 64 2.81 58 2.81 37 0.579 0.079 0.157- 30 2.76 21 2.77 31 2.77 42 2.77 48 2.77 40 2.77 33 2.78 38 2.78 39 2.78 50 2.79 52 2.81 56 2.81 38 0.579 0.829 0.157- 19 2.76 17 2.76 21 2.77 36 2.77 40 2.77 39 2.77 45 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.329 0.079 0.157- 23 2.76 21 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.829 0.829 0.157- 28 2.76 17 2.76 30 2.77 47 2.77 37 2.77 38 2.77 48 2.77 36 2.78 34 2.78 55 2.80 54 2.80 56 2.81 41 0.579 0.579 0.157- 25 2.76 18 2.77 42 2.77 36 2.77 43 2.77 44 2.77 19 2.77 38 2.77 45 2.77 62 2.80 64 2.81 60 2.82 42 0.579 0.329 0.157- 29 2.76 31 2.76 41 2.77 25 2.77 37 2.77 48 2.77 44 2.77 33 2.77 43 2.78 49 2.79 60 2.81 52 2.82 43 0.328 0.580 0.158- 34 2.77 47 2.77 45 2.77 33 2.77 41 2.77 27 2.77 42 2.78 25 2.78 26 2.78 49 2.80 53 2.81 62 2.81 44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 48 2.77 42 2.77 18 2.77 36 2.77 41 2.77 35 2.78 58 2.80 60 2.81 59 2.81 45 0.329 0.829 0.157- 26 2.76 19 2.77 43 2.77 39 2.77 23 2.77 47 2.77 38 2.77 41 2.77 46 2.77 63 2.80 61 2.80 62 2.82 46 0.078 0.079 0.157- 32 2.76 23 2.76 44 2.77 24 2.77 48 2.77 39 2.77 47 2.77 45 2.77 35 2.78 57 2.80 59 2.81 63 2.81 47 0.079 0.829 0.157- 28 2.77 43 2.77 34 2.77 26 2.77 40 2.77 45 2.77 48 2.77 46 2.77 32 2.78 54 2.80 63 2.80 53 2.81 48 0.829 0.079 0.157- 32 2.76 30 2.77 44 2.77 46 2.77 29 2.77 37 2.77 42 2.77 40 2.77 47 2.77 54 2.80 52 2.80 59 2.80 49 0.415 0.411 0.236- 52 2.76 60 2.76 62 2.78 50 2.79 42 2.79 33 2.79 51 2.80 43 2.80 53 2.80 50 0.414 0.160 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 51 2.78 49 2.79 37 2.79 39 2.80 33 2.80 51 0.162 0.410 0.237- 57 2.77 58 2.78 50 2.78 55 2.80 49 2.80 53 2.80 35 2.80 33 2.81 34 2.82 52 0.663 0.161 0.237- 54 2.75 49 2.76 56 2.77 59 2.77 50 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.162 0.663 0.237- 68 2.64 63 2.77 54 2.77 62 2.79 55 2.79 34 2.80 51 2.80 49 2.80 47 2.81 43 2.81 54 0.911 0.913 0.236- 52 2.75 59 2.77 56 2.77 53 2.77 55 2.78 63 2.79 40 2.80 48 2.80 47 2.80 55 0.910 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.79 53 2.79 34 2.79 51 2.80 40 2.80 56 0.662 0.912 0.236- 50 2.75 55 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.81 37 2.81 57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.79 46 2.80 39 2.80 35 2.81 58 0.911 0.412 0.236- 60 2.75 59 2.76 64 2.77 51 2.78 55 2.78 57 2.79 44 2.80 35 2.80 36 2.81 59 0.912 0.162 0.237- 58 2.76 54 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.412 0.237- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 42 2.81 41 2.82 61 0.413 0.911 0.236- 62 2.76 50 2.76 63 2.77 57 2.77 64 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.414 0.662 0.237- 66 2.55 64 2.75 61 2.76 60 2.77 63 2.78 49 2.78 53 2.79 41 2.80 43 2.81 45 2.82 63 0.163 0.912 0.236- 57 2.75 61 2.77 53 2.77 59 2.77 62 2.78 54 2.79 45 2.80 47 2.80 46 2.81 64 0.662 0.662 0.237- 62 2.75 55 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.81 36 2.81 38 2.81 65 0.560 0.343 0.321- 66 2.03 66 0.434 0.553 0.316- 69 0.91 65 2.03 62 2.55 67 0.247 0.494 0.324- 70 0.88 68 1.36 68 0.122 0.614 0.323- 70 0.85 67 1.36 53 2.64 69 0.431 0.510 0.342- 66 0.91 70 0.160 0.529 0.315- 68 0.85 67 0.88 71 0.586 0.403 0.377- 72 0.324 0.521 0.385- 73 1.23 73 0.452 0.456 0.387- 72 1.23 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 : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.661606660 0.663246240 0.001548610 0.411607220 0.913245210 0.001548080 0.411607540 0.663245700 0.001548980 0.161606940 0.913246380 0.001547950 0.911607040 0.413244490 0.001548630 0.911607310 0.163245310 0.001548290 0.661607580 0.413245570 0.001548010 0.161606030 0.163245610 0.001548190 0.911606630 0.913246610 0.001548750 0.911606290 0.663246060 0.001548450 0.661606560 0.913245240 0.001548560 0.161606750 0.663245740 0.001548660 0.661608060 0.163244660 0.001548220 0.411608040 0.413245200 0.001548860 0.411607460 0.163245080 0.001548840 0.161606820 0.413245220 0.001548520 0.744940080 0.746574250 0.079461310 0.744939630 0.496575330 0.079460630 0.494939240 0.746575720 0.079462410 0.994943900 0.496576790 0.079463710 0.494938500 0.996575560 0.079461520 0.244938440 0.246580030 0.079463010 0.244940070 0.996576190 0.079460030 0.994941640 0.246580790 0.079463050 0.494936100 0.496576200 0.079462380 0.244938780 0.746573250 0.079462560 0.244935610 0.496576370 0.079464820 0.994943310 0.746568470 0.079463040 0.744937570 0.246576780 0.079460870 0.744939520 0.996575570 0.079461200 0.494933620 0.246579260 0.079462800 0.994940850 0.996570690 0.079462110 0.328331110 0.329523430 0.157655250 0.079030170 0.579078980 0.157821750 0.078909610 0.329569190 0.157539760 0.828546480 0.579032960 0.157113650 0.578794110 0.079403900 0.157098210 0.578663330 0.829126500 0.157163560 0.328573370 0.079098410 0.157126000 0.828559060 0.829381000 0.157058060 0.578656520 0.578969500 0.157198380 0.578698430 0.329294830 0.157093930 0.328323460 0.579517340 0.157568080 0.828792200 0.328967740 0.157106790 0.328514270 0.829197320 0.157160920 0.078276980 0.079357900 0.157018160 0.078557430 0.829043930 0.157303350 0.828628130 0.079458980 0.157158410 0.414657410 0.410711360 0.236236820 0.413509510 0.159939090 0.236256340 0.162177000 0.410471860 0.237310490 0.662834140 0.161171970 0.236628730 0.161539320 0.663443070 0.236863800 0.911148600 0.912886930 0.236309230 0.910055910 0.662795280 0.236131530 0.662082040 0.911768180 0.236474410 0.162481060 0.160402490 0.236291250 0.911215100 0.411639940 0.236371640 0.912404620 0.161689250 0.236583940 0.663185410 0.411575020 0.236746490 0.412580660 0.911343940 0.236499600 0.413617960 0.662123290 0.236787120 0.162616330 0.912366960 0.236389590 0.662166100 0.661762160 0.236596330 0.559934230 0.343351260 0.321001250 0.433502870 0.553036000 0.315571920 0.246735430 0.494306250 0.323929460 0.121964480 0.614424650 0.322763810 0.430787660 0.510330480 0.341798670 0.160153660 0.529000220 0.314981660 0.585786430 0.403415210 0.376951090 0.324189270 0.520707200 0.384555640 0.452244530 0.456495890 0.387395250 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) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 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 = 0.985183 1.861727 13.205631 0.970586 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 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 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 0.01735833 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) 0.66160666 0.66324624 0.00154861 0.41160722 0.91324521 0.00154808 0.41160754 0.66324570 0.00154898 0.16160694 0.91324638 0.00154795 0.91160704 0.41324449 0.00154863 0.91160731 0.16324531 0.00154829 0.66160758 0.41324557 0.00154801 0.16160603 0.16324561 0.00154819 0.91160663 0.91324661 0.00154875 0.91160629 0.66324606 0.00154845 0.66160656 0.91324524 0.00154856 0.16160675 0.66324574 0.00154866 0.66160806 0.16324466 0.00154822 0.41160804 0.41324520 0.00154886 0.41160746 0.16324508 0.00154884 0.16160682 0.41324522 0.00154852 0.74494008 0.74657425 0.07946131 0.74493963 0.49657533 0.07946063 0.49493924 0.74657572 0.07946241 0.99494390 0.49657679 0.07946371 0.49493850 0.99657556 0.07946152 0.24493844 0.24658003 0.07946301 0.24494007 0.99657619 0.07946003 0.99494164 0.24658079 0.07946305 0.49493610 0.49657620 0.07946238 0.24493878 0.74657325 0.07946256 0.24493561 0.49657637 0.07946482 0.99494331 0.74656847 0.07946304 0.74493757 0.24657678 0.07946087 0.74493952 0.99657557 0.07946120 0.49493362 0.24657926 0.07946280 0.99494085 0.99657069 0.07946211 0.32833111 0.32952343 0.15765525 0.07903017 0.57907898 0.15782175 0.07890961 0.32956919 0.15753976 0.82854648 0.57903296 0.15711365 0.57879411 0.07940390 0.15709821 0.57866333 0.82912650 0.15716356 0.32857337 0.07909841 0.15712600 0.82855906 0.82938100 0.15705806 0.57865652 0.57896950 0.15719838 0.57869843 0.32929483 0.15709393 0.32832346 0.57951734 0.15756808 0.82879220 0.32896774 0.15710679 0.32851427 0.82919732 0.15716092 0.07827698 0.07935790 0.15701816 0.07855743 0.82904393 0.15730335 0.82862813 0.07945898 0.15715841 0.41465741 0.41071136 0.23623682 0.41350951 0.15993909 0.23625634 0.16217700 0.41047186 0.23731049 0.66283414 0.16117197 0.23662873 0.16153932 0.66344307 0.23686380 0.91114860 0.91288693 0.23630923 0.91005591 0.66279528 0.23613153 0.66208204 0.91176818 0.23647441 0.16248106 0.16040249 0.23629125 0.91121510 0.41163994 0.23637164 0.91240462 0.16168925 0.23658394 0.66318541 0.41157502 0.23674649 0.41258066 0.91134394 0.23649960 0.41361796 0.66212329 0.23678712 0.16261633 0.91236696 0.23638959 0.66216610 0.66176216 0.23659633 0.55993423 0.34335126 0.32100125 0.43350287 0.55303600 0.31557192 0.24673543 0.49430625 0.32392946 0.12196448 0.61442465 0.32276381 0.43078766 0.51033048 0.34179867 0.16015366 0.52900022 0.31498166 0.58578643 0.40341521 0.37695109 0.32418927 0.52070720 0.38455564 0.45224453 0.45649589 0.38739525 position of ions in cartesian coordinates (Angst): 11.01183814 6.36818294 0.04499086 9.62597618 8.76855716 0.04497546 8.24012013 6.36817776 0.04500160 6.85425479 8.76856840 0.04497168 12.39769512 3.96778203 0.04499144 11.01184035 1.56740579 0.04498156 9.62598232 3.96779240 0.04497342 2.69665350 1.56740867 0.04497865 15.16942694 8.76857060 0.04499492 13.78355781 6.36818121 0.04498621 12.39769380 8.76855745 0.04498940 5.46838682 6.36817814 0.04499231 8.24012028 1.56739955 0.04497953 6.85426059 3.96778885 0.04499812 5.46839119 1.56740358 0.04499754 4.08252241 3.96778904 0.04498824 12.39767195 7.16825987 2.30854270 11.01181064 4.76788613 2.30852295 9.62594602 7.16827398 2.30857466 13.78359085 4.76790014 2.30861243 11.01179924 9.56865655 2.30854880 4.08251165 2.36754714 2.30859209 8.24009536 9.56866260 2.30850551 12.39772566 2.36755444 2.30859325 8.24005156 4.76789448 2.30857379 6.85420245 7.16825027 2.30857902 5.46832229 4.76789611 2.30864468 15.16940050 7.16820437 2.30859296 9.62593353 2.36751594 2.30852992 13.78353537 9.56865665 2.30853951 6.85417871 2.36753975 2.30858599 16.55524784 9.56860980 2.30856594 5.46687029 3.16393122 4.58026525 4.08629445 5.56004793 4.58510248 2.70181296 3.16437059 4.57690999 12.39585104 5.55960607 4.56453046 6.85720338 0.76239944 4.56408189 11.01180261 7.96088830 4.56598047 4.08133782 0.75946627 4.56488926 13.78378216 7.96333189 4.56291544 9.62499448 5.55899675 4.56699207 8.24140027 3.16173631 4.56395755 6.85261403 5.56425686 4.57773275 11.01235146 3.15859574 4.56433116 8.23881781 7.96156828 4.56590377 1.30776547 0.76195777 4.56175625 5.46672124 7.96009550 4.57004170 9.62739328 0.76292829 4.56583085 6.87402244 3.94346009 6.86324938 5.47115244 1.53566100 6.86381648 4.07346995 3.94116052 6.89444208 8.24222386 1.54749854 6.87463531 5.46873312 6.37007281 6.88146466 15.16235494 8.76511712 6.86535307 13.76387003 6.36385303 6.86019045 12.39477739 8.75437541 6.87015194 2.69059418 1.54011035 6.86483070 12.38445498 3.95237588 6.86716623 11.01205410 1.55246523 6.87333405 9.63421495 3.95175255 6.87805652 9.62622902 8.75030205 6.87088377 8.25618743 6.35740090 6.87923692 6.86057077 8.76012461 6.86768772 11.00981367 6.35393349 6.87369401 8.11128459 3.29669963 9.32586051 7.87192957 5.30999531 9.16812538 5.47569242 4.74609947 9.41093207 4.75823974 5.89942067 9.37706713 7.60509043 4.89995670 9.93007572 4.70809333 5.07921489 9.15097690 8.73086678 3.87340584 10.95133830 6.48076765 4.99958916 11.17226882 7.54455126 4.38306192 11.25476634 -------------------------------------------------------------------------------------------------------- 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 4641 (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 : 9032 total energy-change (2. order) : 0.4278972E+04 (-0.2542933E+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 233, dipolmoment 0.000000 0.000000 -0.000359 electrons x Angstroem Tr[quadrupol] -14445.870892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010908 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66320045 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -405196.72602299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.13904062 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00372422 eigenvalues EBANDS = 2443.23985795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4278.97238486 eV energy without entropy = 4278.97610908 energy(sigma->0) = 4278.97362627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4365219E+04 (-0.3963858E+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 233, dipolmoment 0.000000 0.000000 -0.000359 electrons x Angstroem Tr[quadrupol] -14445.870892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010908 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66320045 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -405196.72602299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.13904062 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00287516 eigenvalues EBANDS = -1921.98005327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.24667730 eV energy without entropy = -86.24380214 energy(sigma->0) = -86.24571892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3291378E+03 (-0.3067299E+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 233, dipolmoment 0.000000 0.000000 -0.000359 electrons x Angstroem Tr[quadrupol] -14445.870892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010908 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66320045 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -405196.72602299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.13904062 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01262463 eigenvalues EBANDS = -2251.13337359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38449783 eV energy without entropy = -415.39712246 energy(sigma->0) = -415.38870604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10704 total energy-change (2. order) :-0.8642227E+01 (-0.8546634E+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 233, dipolmoment 0.000000 0.000000 -0.000359 electrons x Angstroem Tr[quadrupol] -14445.870892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010908 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66320045 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -405196.72602299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.13904062 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01352999 eigenvalues EBANDS = -2259.77650640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.02672528 eV energy without entropy = -424.04025527 energy(sigma->0) = -424.03123528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.3055342E+00 (-0.3047528E+00) number of electron 674.0000007 magnetization 69.8718158 augmentation part 188.6495208 magnetization 53.7540894 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000359 electrons x Angstroem Tr[quadrupol] -14445.870892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11749E+02 rms(broyden)= 0.11749E+02 rms(prec ) = 0.11817E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66320045 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -405196.72602299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.13904062 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01350144 eigenvalues EBANDS = -2260.08201204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.33225947 eV energy without entropy = -424.34576091 energy(sigma->0) = -424.33675995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9689 total energy-change (2. order) : 0.4409581E+02 (-0.1087344E+02) number of electron 674.0000008 magnetization 67.0726103 augmentation part 200.2304111 magnetization 51.7781875 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 1.059228 electrons x Angstroem Tr[quadrupol] -14433.103789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032824 eV added-field ion interaction 5.735037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82954E+01 rms(broyden)= 0.82940E+01 rms(prec ) = 0.91200E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9257 0.9257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.35450598 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404392.66686068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 383.32817846 PAW double counting = 53458.12538534 -51750.83975398 entropy T*S EENTRO = -0.01641153 eigenvalues EBANDS = -2943.32960625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.23645332 eV energy without entropy = -380.22004179 energy(sigma->0) = -380.23098281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13130 total energy-change (2. order) :-0.8036816E+03 (-0.8824999E+02) number of electron 674.0000007 magnetization 65.3359943 augmentation part 177.4176489 magnetization 55.3183147 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -9.643047 electrons x Angstroem Tr[quadrupol] -14439.083629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -2.720427 eV added-field ion interaction -426.238348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18021E+02 rms(broyden)= 0.18020E+02 rms(prec ) = 0.24776E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5976 1.0732 0.1220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 924.69351714 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -405319.10264728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99242499 PAW double counting = 58443.80044538 -56767.89616314 entropy T*S EENTRO = -0.00533625 eigenvalues EBANDS = -2345.20842020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1183.91807002 eV energy without entropy = -1183.91273376 energy(sigma->0) = -1183.91629126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9982 total energy-change (2. order) : 0.6428057E+03 (-0.1574053E+02) number of electron 674.0000008 magnetization 62.4178041 augmentation part 192.1855231 magnetization 49.3426902 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.840688 electrons x Angstroem Tr[quadrupol] -14445.317911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020677 eV added-field ion interaction 29.634870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10838E+02 rms(broyden)= 0.10838E+02 rms(prec ) = 0.12261E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6368 1.4466 0.2652 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.26648605 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -405073.93384680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37094238 PAW double counting = 61209.32373033 -59560.26646569 entropy T*S EENTRO = 0.00525752 eigenvalues EBANDS = -2379.68656924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -541.11235611 eV energy without entropy = -541.11761364 energy(sigma->0) = -541.11410862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10124 total energy-change (2. order) : 0.6521556E+02 (-0.9294779E+01) number of electron 674.0000008 magnetization 59.8412015 augmentation part 197.7778192 magnetization 47.5689579 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.661388 electrons x Angstroem Tr[quadrupol] -14421.068832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.080752 eV added-field ion interaction -48.651160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86073E+01 rms(broyden)= 0.86071E+01 rms(prec ) = 0.12199E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7319 1.7909 0.6427 0.3689 0.1252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.92038142 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404242.47070065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 380.01881090 PAW double counting = 65234.93780927 -63618.85182516 entropy T*S EENTRO = -0.01907043 eigenvalues EBANDS = -3040.24031546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.89680075 eV energy without entropy = -475.87773033 energy(sigma->0) = -475.89044395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10358 total energy-change (2. order) : 0.1007145E+03 (-0.6278016E+01) number of electron 674.0000008 magnetization 58.5705802 augmentation part 199.1662869 magnetization 43.5689172 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -3.748544 electrons x Angstroem Tr[quadrupol] -14471.611001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.411087 eV added-field ion interaction -176.876015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41539E+01 rms(broyden)= 0.41536E+01 rms(prec ) = 0.59077E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6835 1.7430 0.6248 0.6248 0.2957 0.1293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1176.36519009 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -405361.73259943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 382.79643862 PAW double counting = 66594.11329388 -64974.81421736 entropy T*S EENTRO = -0.00604310 eigenvalues EBANDS = -1697.71250102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.18232897 eV energy without entropy = -375.17628587 energy(sigma->0) = -375.18031460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10335 total energy-change (2. order) : 0.1709753E+02 (-0.2476970E+01) number of electron 674.0000008 magnetization 56.7809834 augmentation part 200.4949795 magnetization 40.0899209 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -3.131637 electrons x Angstroem Tr[quadrupol] -14476.567885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.286914 eV added-field ion interaction -166.454456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31049E+01 rms(broyden)= 0.31043E+01 rms(prec ) = 0.32792E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7005 2.0836 0.6473 0.6473 0.4470 0.1293 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1186.91092317 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -405382.88231354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 384.65217186 PAW double counting = 66744.36866430 -65122.81011528 entropy T*S EENTRO = 0.01334822 eigenvalues EBANDS = -1674.14558921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.08480113 eV energy without entropy = -358.09814935 energy(sigma->0) = -358.08925054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10289 total energy-change (2. order) :-0.3125692E+01 (-0.8718409E+00) number of electron 674.0000008 magnetization 55.6375383 augmentation part 201.7424356 magnetization 38.6275423 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -1.347611 electrons x Angstroem Tr[quadrupol] -14472.454416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.053130 eV added-field ion interaction -71.628920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35349E+01 rms(broyden)= 0.35346E+01 rms(prec ) = 0.46333E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6691 2.1845 0.6972 0.5246 0.5246 0.1289 0.3121 0.3121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1281.97024307 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -405215.06254933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 383.36617772 PAW double counting = 67764.01701990 -66149.95681485 entropy T*S EENTRO = -0.00302975 eigenvalues EBANDS = -1931.34964953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.21049342 eV energy without entropy = -361.20746367 energy(sigma->0) = -361.20948350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10235 total energy-change (2. order) : 0.2928556E+01 (-0.4412073E+00) number of electron 674.0000008 magnetization 54.9030423 augmentation part 201.6128256 magnetization 39.1444712 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.888875 electrons x Angstroem Tr[quadrupol] -14466.707167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023115 eV added-field ion interaction -49.898033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21583E+01 rms(broyden)= 0.21581E+01 rms(prec ) = 0.26018E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6275 2.1196 0.5460 0.5460 0.5988 0.5047 0.1290 0.3068 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.73114487 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -405128.40502331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.79388376 PAW double counting = 68108.56580062 -66497.67718914 entropy T*S EENTRO = -0.01464860 eigenvalues EBANDS = -2030.08401506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.28193751 eV energy without entropy = -358.26728892 energy(sigma->0) = -358.27705465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10226 total energy-change (2. order) : 0.5729825E+00 (-0.1714723E+00) number of electron 674.0000008 magnetization 54.0100544 augmentation part 201.1447098 magnetization 38.2835329 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.673185 electrons x Angstroem Tr[quadrupol] -14463.447275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013258 eV added-field ion interaction -29.755873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17046E+01 rms(broyden)= 0.17044E+01 rms(prec ) = 0.19345E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6089 2.1063 0.5997 0.5997 0.5604 0.5604 0.1290 0.3075 0.3086 0.3086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.88316163 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -405071.84360787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.56769129 PAW double counting = 67823.20778233 -66210.48129952 entropy T*S EENTRO = -0.01204703 eigenvalues EBANDS = -2106.83874513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.70895497 eV energy without entropy = -357.69690793 energy(sigma->0) = -357.70493929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10277 total energy-change (2. order) :-0.1369603E+01 (-0.9913634E-01) number of electron 674.0000008 magnetization 52.4229867 augmentation part 201.0828118 magnetization 36.7136799 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.293289 electrons x Angstroem Tr[quadrupol] -14457.821069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002517 eV added-field ion interaction -10.338658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14473E+01 rms(broyden)= 0.14472E+01 rms(prec ) = 0.15913E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6259 2.1252 0.8101 0.8101 0.5081 0.5081 0.5161 0.1290 0.3168 0.3168 0.2184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.31111752 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404970.09158299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.79418043 PAW double counting = 67642.43643191 -66028.40726223 entropy T*S EENTRO = 0.00079887 eigenvalues EBANDS = -2228.93035059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -359.07855773 eV energy without entropy = -359.07935660 energy(sigma->0) = -359.07882402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10764 total energy-change (2. order) :-0.3897938E+01 (-0.1298724E+00) number of electron 674.0000008 magnetization 49.7377931 augmentation part 201.3346440 magnetization 34.6366524 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.213066 electrons x Angstroem Tr[quadrupol] -14449.409492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001328 eV added-field ion interaction 1.789325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14191E+01 rms(broyden)= 0.14190E+01 rms(prec ) = 0.15511E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6639 2.0067 1.1331 1.1331 0.5466 0.5466 0.6698 0.1290 0.3790 0.2768 0.2768 0.2052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.44028932 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404813.26038685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.59938199 PAW double counting = 67601.99263087 -65987.49722440 entropy T*S EENTRO = -0.01339839 eigenvalues EBANDS = -2399.04589737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.97649547 eV energy without entropy = -362.96309709 energy(sigma->0) = -362.97202935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11743 total energy-change (2. order) :-0.6949173E+01 (-0.2311861E+00) number of electron 674.0000008 magnetization 48.2556642 augmentation part 201.0637385 magnetization 33.5611406 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.605484 electrons x Angstroem Tr[quadrupol] -14441.301534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010725 eV added-field ion interaction 24.956850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15305E+01 rms(broyden)= 0.15304E+01 rms(prec ) = 0.18645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6590 1.9887 1.0367 1.0367 0.9080 0.6027 0.6027 0.5326 0.1290 0.3063 0.3063 0.2658 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.59841728 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404679.97811549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.73081169 PAW double counting = 67429.30752153 -65812.50169367 entropy T*S EENTRO = -0.01054724 eigenvalues EBANDS = -2559.88017237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.92566893 eV energy without entropy = -369.91512169 energy(sigma->0) = -369.92215318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10564 total energy-change (2. order) :-0.2699487E+01 (-0.8459401E-01) number of electron 674.0000008 magnetization 46.0760889 augmentation part 200.8431505 magnetization 31.2846647 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.601709 electrons x Angstroem Tr[quadrupol] -14441.189704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010592 eV added-field ion interaction 31.982360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12646E+01 rms(broyden)= 0.12646E+01 rms(prec ) = 0.15589E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6717 2.1560 1.0555 1.0555 1.0511 0.6192 0.6192 0.5844 0.1290 0.3872 0.3362 0.3014 0.2451 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.62406087 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404687.71755488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.61764190 PAW double counting = 67339.50968469 -65720.93100219 entropy T*S EENTRO = -0.01312187 eigenvalues EBANDS = -2561.52297336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.62515548 eV energy without entropy = -372.61203362 energy(sigma->0) = -372.62078153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11066 total energy-change (2. order) :-0.3504490E+01 (-0.1056446E+00) number of electron 674.0000008 magnetization 43.7533771 augmentation part 200.6784338 magnetization 29.7132083 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.710613 electrons x Angstroem Tr[quadrupol] -14440.595140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014773 eV added-field ion interaction 42.011292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10446E+01 rms(broyden)= 0.10446E+01 rms(prec ) = 0.12762E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6822 2.1610 1.1334 1.1334 0.9214 0.9214 0.5680 0.5680 0.6625 0.1290 0.3345 0.2970 0.2970 0.2353 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.64881086 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404687.23675721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.24406605 PAW double counting = 67362.47595645 -65743.03106251 entropy T*S EENTRO = -0.01003748 eigenvalues EBANDS = -2574.02873147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.12964596 eV energy without entropy = -376.11960848 energy(sigma->0) = -376.12630013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11217 total energy-change (2. order) :-0.3127873E+01 (-0.8586282E-01) number of electron 674.0000008 magnetization 41.1518731 augmentation part 200.6187359 magnetization 28.0511893 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.788860 electrons x Angstroem Tr[quadrupol] -14439.626556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018206 eV added-field ion interaction 51.344618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86483E+00 rms(broyden)= 0.86481E+00 rms(prec ) = 0.10363E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7019 2.0234 2.0234 0.9137 0.9137 0.9677 0.8050 0.5502 0.5502 0.1290 0.3489 0.3092 0.3092 0.2630 0.2326 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.97870468 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404673.51446929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.98484647 PAW double counting = 67286.56312616 -65666.18096945 entropy T*S EENTRO = -0.00913909 eigenvalues EBANDS = -2598.88772739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.25751857 eV energy without entropy = -379.24837948 energy(sigma->0) = -379.25447221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11183 total energy-change (2. order) :-0.2578397E+01 (-0.6447678E-01) number of electron 674.0000008 magnetization 39.2038605 augmentation part 200.6160689 magnetization 26.9101200 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.880897 electrons x Angstroem Tr[quadrupol] -14438.168513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022702 eV added-field ion interaction 54.706746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75403E+00 rms(broyden)= 0.75402E+00 rms(prec ) = 0.88401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7079 2.1595 2.1595 0.9685 0.9685 0.9286 0.9286 0.5545 0.5545 0.1290 0.3521 0.3521 0.3256 0.2796 0.2560 0.2210 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.33633706 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404655.19427854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.19126081 PAW double counting = 67133.40546102 -65511.87244602 entropy T*S EENTRO = -0.00880210 eigenvalues EBANDS = -2622.50155675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83591517 eV energy without entropy = -381.82711307 energy(sigma->0) = -381.83298114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10757 total energy-change (2. order) :-0.1686349E+01 (-0.3199377E-01) number of electron 674.0000008 magnetization 33.4861541 augmentation part 200.5940081 magnetization 21.7203278 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.920770 electrons x Angstroem Tr[quadrupol] -14437.349650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024803 eV added-field ion interaction 54.435771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69065E+00 rms(broyden)= 0.69064E+00 rms(prec ) = 0.81560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7810 3.0990 2.1469 1.1391 1.1391 0.9909 0.9909 0.5746 0.5746 0.4855 0.4855 0.1290 0.3030 0.2995 0.2995 0.2326 0.1885 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.06325967 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404647.69035838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.03210884 PAW double counting = 67051.93706272 -65429.85309468 entropy T*S EENTRO = -0.01196624 eigenvalues EBANDS = -2630.80738520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52226392 eV energy without entropy = -383.51029769 energy(sigma->0) = -383.51827518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12787 total energy-change (2. order) :-0.4367916E+01 (-0.1846089E+00) number of electron 674.0000008 magnetization 28.6355715 augmentation part 200.4335777 magnetization 18.7095213 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.876906 electrons x Angstroem Tr[quadrupol] -14437.350710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022496 eV added-field ion interaction 51.842489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67884E+00 rms(broyden)= 0.67882E+00 rms(prec ) = 0.76659E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8437 4.2622 2.1814 1.2124 1.2124 0.9499 0.9499 0.5740 0.5740 0.6386 0.6386 0.1290 0.3310 0.3222 0.3222 0.2717 0.2346 0.1888 0.1935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.47228498 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404664.23442651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.21604563 PAW double counting = 66895.27966356 -65272.02282511 entropy T*S EENTRO = -0.01952008 eigenvalues EBANDS = -2614.38951208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.89018027 eV energy without entropy = -387.87066019 energy(sigma->0) = -387.88367358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12659 total energy-change (2. order) :-0.3737193E+01 (-0.1312390E+00) number of electron 674.0000008 magnetization 26.3588919 augmentation part 200.2603591 magnetization 18.0149561 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.654627 electrons x Angstroem Tr[quadrupol] -14439.501281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012537 eV added-field ion interaction 32.841930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64155E+00 rms(broyden)= 0.64154E+00 rms(prec ) = 0.68266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8484 4.6134 2.2391 1.3331 1.3331 0.9284 0.9284 0.5725 0.5725 0.6680 0.6680 0.1290 0.3380 0.3380 0.3126 0.2663 0.2663 0.2291 0.1877 0.1956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.48168586 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404719.53003201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.57625918 PAW double counting = 66798.09122439 -65174.08859209 entropy T*S EENTRO = -0.01138411 eigenvalues EBANDS = -2541.95464337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.62737280 eV energy without entropy = -391.61598869 energy(sigma->0) = -391.62357809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11369 total energy-change (2. order) :-0.1776125E+01 (-0.3733080E-01) number of electron 674.0000008 magnetization 24.2666111 augmentation part 200.1686710 magnetization 16.8557972 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.419720 electrons x Angstroem Tr[quadrupol] -14441.618590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005154 eV added-field ion interaction 18.552293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60597E+00 rms(broyden)= 0.60597E+00 rms(prec ) = 0.64302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8580 4.9241 2.2713 1.4692 1.4692 0.9131 0.9131 0.5708 0.5708 0.6457 0.6457 0.4446 0.4446 0.1290 0.2995 0.2983 0.2983 0.2360 0.2360 0.1886 0.1926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.19943171 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404761.59349582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.26361963 PAW double counting = 66770.83342972 -65146.79775689 entropy T*S EENTRO = -0.01785369 eigenvalues EBANDS = -2486.09898167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.40349766 eV energy without entropy = -393.38564398 energy(sigma->0) = -393.39754643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11438 total energy-change (2. order) :-0.1397336E+01 (-0.2999016E-01) number of electron 674.0000008 magnetization 22.5133620 augmentation part 200.1305128 magnetization 16.0614739 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.299567 electrons x Angstroem Tr[quadrupol] -14444.119158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002625 eV added-field ion interaction 23.966922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60655E+00 rms(broyden)= 0.60655E+00 rms(prec ) = 0.62970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8406 5.0461 2.2879 1.5227 1.5227 0.9100 0.9100 0.5704 0.5704 0.6032 0.6032 0.5149 0.5149 0.1290 0.3040 0.3040 0.3026 0.2478 0.2379 0.1904 0.1904 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.61658902 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404794.71021587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.21083525 PAW double counting = 66744.46111462 -65120.51615678 entropy T*S EENTRO = -0.02459220 eigenvalues EBANDS = -2458.64651692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.80083354 eV energy without entropy = -394.77624133 energy(sigma->0) = -394.79263614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11244 total energy-change (2. order) :-0.9251552E+00 (-0.1705698E-01) number of electron 674.0000008 magnetization 22.6658285 augmentation part 200.1086269 magnetization 17.1223985 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.215007 electrons x Angstroem Tr[quadrupol] -14445.543930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001352 eV added-field ion interaction 21.050674 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59972E+00 rms(broyden)= 0.59971E+00 rms(prec ) = 0.61654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8353 5.0529 2.2650 1.4735 1.4735 0.9335 0.9335 0.6681 0.5710 0.5710 0.6856 0.6856 0.5219 0.4523 0.1290 0.3047 0.3047 0.2977 0.2557 0.2337 0.1930 0.1894 0.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.70161436 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404815.70159328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.48319841 PAW double counting = 66722.40269630 -65098.54744152 entropy T*S EENTRO = -0.02859016 eigenvalues EBANDS = -2434.84398216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.72598871 eV energy without entropy = -395.69739855 energy(sigma->0) = -395.71645866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10517 total energy-change (2. order) : 0.5843167E-01 (-0.9693777E-03) number of electron 674.0000008 magnetization 23.2136794 augmentation part 200.1122265 magnetization 17.5833754 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.241198 electrons x Angstroem Tr[quadrupol] -14445.590016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001702 eV added-field ion interaction 25.773943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59787E+00 rms(broyden)= 0.59787E+00 rms(prec ) = 0.61435E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8411 5.0164 2.2911 1.3369 1.4650 1.4650 0.9445 0.9445 0.5714 0.5714 0.6875 0.6875 0.6212 0.4311 0.3124 0.3124 0.1290 0.2920 0.2652 0.2351 0.1892 0.1892 0.1941 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.42453402 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404814.57031921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.53105263 PAW double counting = 66723.58473097 -65099.72425529 entropy T*S EENTRO = -0.02862462 eigenvalues EBANDS = -2440.69278488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.66755704 eV energy without entropy = -395.63893241 energy(sigma->0) = -395.65801550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10450 total energy-change (2. order) : 0.2303563E+00 (-0.1291483E-02) number of electron 674.0000008 magnetization 24.5555998 augmentation part 200.1248362 magnetization 18.6411478 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.267064 electrons x Angstroem Tr[quadrupol] -14445.301158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002087 eV added-field ion interaction 29.334704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59747E+00 rms(broyden)= 0.59747E+00 rms(prec ) = 0.61409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8866 4.9069 2.5916 2.3528 1.5084 1.5084 0.9654 0.9654 0.7261 0.7261 0.5719 0.5719 0.6183 0.5295 0.1290 0.3423 0.3423 0.3096 0.2860 0.2860 0.2445 0.2330 0.1932 0.1886 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.98491033 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404809.05870509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.69269418 PAW double counting = 66723.16881416 -65099.31162425 entropy T*S EENTRO = -0.02734026 eigenvalues EBANDS = -2449.69405916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.43720075 eV energy without entropy = -395.40986049 energy(sigma->0) = -395.42808733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12302 total energy-change (2. order) : 0.3020204E+00 (-0.6536563E-02) number of electron 674.0000008 magnetization 28.1546172 augmentation part 200.1404404 magnetization 21.5820859 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.292657 electrons x Angstroem Tr[quadrupol] -14444.665164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002506 eV added-field ion interaction 33.019130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61161E+00 rms(broyden)= 0.61161E+00 rms(prec ) = 0.64266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9508 4.9931 4.3547 2.3803 1.5431 1.5431 0.9960 0.9960 0.7662 0.7662 0.5720 0.5720 0.5908 0.5908 0.3822 0.3822 0.1290 0.3065 0.3065 0.2972 0.2721 0.2382 0.2268 0.1937 0.1882 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.66891722 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404799.40711206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.91127033 PAW double counting = 66731.05323122 -65107.25627065 entropy T*S EENTRO = -0.02269781 eigenvalues EBANDS = -2462.89062797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.13518037 eV energy without entropy = -395.11248257 energy(sigma->0) = -395.12761444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15402 total energy-change (2. order) : 0.8632556E+00 (-0.3926580E-01) number of electron 674.0000008 magnetization 30.1119876 augmentation part 200.1471963 magnetization 21.9368736 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.342056 electrons x Angstroem Tr[quadrupol] -14443.399742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003423 eV added-field ion interaction 39.613136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66035E+00 rms(broyden)= 0.66034E+00 rms(prec ) = 0.72457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9813 5.7360 5.0192 2.3731 1.5525 1.5525 1.0104 1.0104 0.7587 0.7587 0.5720 0.5720 0.5784 0.5033 0.5033 0.4693 0.1290 0.3199 0.3199 0.2864 0.2864 0.2409 0.2296 0.1942 0.1879 0.1829 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.26200527 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404786.88590470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.79487652 PAW double counting = 66764.92713438 -65141.19719998 entropy T*S EENTRO = -0.01343786 eigenvalues EBANDS = -2481.96750778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.27192481 eV energy without entropy = -394.25848695 energy(sigma->0) = -394.26744552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13856 total energy-change (2. order) : 0.6356905E+00 (-0.2523587E-01) number of electron 674.0000008 magnetization 24.4375426 augmentation part 200.1359627 magnetization 15.5491600 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.368474 electrons x Angstroem Tr[quadrupol] -14442.865233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003972 eV added-field ion interaction 42.672603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67540E+00 rms(broyden)= 0.67539E+00 rms(prec ) = 0.74066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9114 5.3526 3.7552 2.3470 1.5571 1.5571 1.0062 1.0062 0.6557 0.7760 0.7760 0.5720 0.5720 0.6112 0.6112 0.4604 0.4282 0.1290 0.3214 0.3214 0.2858 0.2858 0.2409 0.2305 0.1943 0.1874 0.1863 0.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.32092332 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404784.21633254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.43543820 PAW double counting = 66786.91326112 -65163.20228731 entropy T*S EENTRO = -0.01222723 eigenvalues EBANDS = -2487.68311919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.63623428 eV energy without entropy = -393.62400705 energy(sigma->0) = -393.63215854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15857 total energy-change (2. order) :-0.1668983E+01 (-0.1131917E+00) number of electron 674.0000008 magnetization 15.7784958 augmentation part 200.1351659 magnetization 9.1452591 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.252152 electrons x Angstroem Tr[quadrupol] -14444.710186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001860 eV added-field ion interaction 29.201433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63336E+00 rms(broyden)= 0.63334E+00 rms(prec ) = 0.66870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0166 6.8620 3.0703 3.0703 2.3092 1.5708 1.5708 1.0261 1.0261 0.8578 0.8578 0.5718 0.5718 0.6485 0.6485 0.5726 0.1290 0.3531 0.3531 0.3322 0.2898 0.2898 0.2677 0.2384 0.2301 0.1933 0.1885 0.1825 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.85186583 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404802.83926505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.81601253 PAW double counting = 66728.17977312 -65104.33593794 entropy T*S EENTRO = -0.02157751 eigenvalues EBANDS = -2455.76419758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.30521725 eV energy without entropy = -395.28363974 energy(sigma->0) = -395.29802475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16863 total energy-change (2. order) :-0.1943632E+01 (-0.1035607E+00) number of electron 674.0000008 magnetization 8.1664108 augmentation part 200.0758899 magnetization 5.5718022 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.031979 electrons x Angstroem Tr[quadrupol] -14447.961182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 3.608039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66582E+00 rms(broyden)= 0.66569E+00 rms(prec ) = 0.68007E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0675 8.0583 3.6333 3.6333 2.3008 1.5292 1.5292 1.0304 1.0304 0.8817 0.8817 0.5718 0.5718 0.6310 0.6310 0.5957 0.3516 0.3447 0.3447 0.1290 0.2873 0.2873 0.2724 0.2346 0.2346 0.2178 0.1942 0.1882 0.1852 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.26030145 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404839.55146802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.99435518 PAW double counting = 66661.80797387 -65038.00910786 entropy T*S EENTRO = -0.00939401 eigenvalues EBANDS = -2393.54961903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.24884907 eV energy without entropy = -397.23945506 energy(sigma->0) = -397.24571773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16163 total energy-change (2. order) :-0.1032810E+01 (-0.5058295E-01) number of electron 674.0000008 magnetization 6.6024525 augmentation part 200.1322480 magnetization 5.3194538 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.100407 electrons x Angstroem Tr[quadrupol] -14449.884652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000295 eV added-field ion interaction -10.729239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49890E+00 rms(broyden)= 0.49875E+00 rms(prec ) = 0.51390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0667 9.3904 3.3241 3.3241 2.2391 1.5521 1.5521 1.0290 1.0290 0.8535 0.8535 0.5717 0.5717 0.7089 0.5766 0.5766 0.3174 0.3174 0.1290 0.3427 0.3427 0.3441 0.2879 0.2879 0.2656 0.2380 0.2302 0.1934 0.1885 0.1820 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.92275850 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404845.11429872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.92237430 PAW double counting = 66605.97848155 -64982.40909751 entropy T*S EENTRO = 0.01262097 eigenvalues EBANDS = -2373.40260708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.28165866 eV energy without entropy = -398.29427963 energy(sigma->0) = -398.28586565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13780 total energy-change (2. order) :-0.7357725E+00 (-0.9710126E-02) number of electron 674.0000008 magnetization 8.1588239 augmentation part 200.1463221 magnetization 7.1279789 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.271697 electrons x Angstroem Tr[quadrupol] -14451.415824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002160 eV added-field ion interaction -16.873296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46156E+00 rms(broyden)= 0.46154E+00 rms(prec ) = 0.48153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0605 9.9099 2.9824 2.9824 2.2018 1.6851 1.6851 1.0407 1.0407 0.8117 0.8117 0.7676 0.6409 0.6409 0.5722 0.5722 0.5375 0.5375 0.3622 0.3622 0.1290 0.3118 0.2933 0.2933 0.2758 0.2380 0.2311 0.2149 0.1936 0.1884 0.1814 0.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.77683702 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404860.43069805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.34646550 PAW double counting = 66642.43273748 -65019.25102091 entropy T*S EENTRO = 0.00754182 eigenvalues EBANDS = -2351.70740342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.01743120 eV energy without entropy = -399.02497302 energy(sigma->0) = -399.01994514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14897 total energy-change (2. order) :-0.4507896E+00 (-0.1280845E-01) number of electron 674.0000008 magnetization 8.0119963 augmentation part 200.1181610 magnetization 6.8623685 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.295406 electrons x Angstroem Tr[quadrupol] -14451.926659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002553 eV added-field ion interaction -24.515430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52994E+00 rms(broyden)= 0.52993E+00 rms(prec ) = 0.58402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1277 11.8254 3.0936 3.0936 2.0717 1.9356 1.9356 1.0789 1.0789 0.8363 0.8363 0.8255 0.8255 0.7710 0.5719 0.5719 0.5337 0.4942 0.3699 0.3699 0.1290 0.3126 0.3012 0.3012 0.2854 0.2516 0.2364 0.2306 0.1935 0.1884 0.1813 0.1813 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.13430944 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404882.91919494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.20464750 PAW double counting = 66693.69072768 -65070.74447713 entropy T*S EENTRO = 0.01163079 eigenvalues EBANDS = -2321.65397346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.46822078 eV energy without entropy = -399.47985157 energy(sigma->0) = -399.47209771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15314 total energy-change (2. order) :-0.3901306E+00 (-0.1776490E-01) number of electron 674.0000008 magnetization 4.8048313 augmentation part 200.1587299 magnetization 3.7395233 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.424120 electrons x Angstroem Tr[quadrupol] -14453.734653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005262 eV added-field ion interaction -37.728049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47464E+00 rms(broyden)= 0.47463E+00 rms(prec ) = 0.54812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2030 15.1314 2.9283 2.9283 2.0114 2.0114 1.9245 1.0761 1.0761 0.9783 0.9783 0.7858 0.7858 0.5718 0.5718 0.6583 0.6583 0.4468 0.4468 0.3812 0.3812 0.1290 0.3124 0.3124 0.2855 0.2855 0.2521 0.2389 0.2306 0.1935 0.1884 0.1820 0.1820 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.91898102 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404906.04916981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.86607214 PAW double counting = 66772.36933609 -65150.41390290 entropy T*S EENTRO = 0.00994739 eigenvalues EBANDS = -2284.36772465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.85835137 eV energy without entropy = -399.86829876 energy(sigma->0) = -399.86166717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14124 total energy-change (2. order) :-0.1904501E+00 (-0.1022275E-01) number of electron 674.0000008 magnetization 2.8999293 augmentation part 200.2588876 magnetization 2.2467217 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.498793 electrons x Angstroem Tr[quadrupol] -14454.759228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007279 eV added-field ion interaction -44.370671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28249E+00 rms(broyden)= 0.28243E+00 rms(prec ) = 0.32043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 18.1545 2.9118 2.9118 1.8493 1.8493 1.8083 1.4505 1.4505 0.9850 0.9850 0.7791 0.7791 0.6999 0.6999 0.5717 0.5717 0.5583 0.3939 0.3939 0.1290 0.3759 0.3575 0.3140 0.2975 0.2914 0.2914 0.2403 0.2403 0.2307 0.1935 0.1884 0.1817 0.1817 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.27434339 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404898.72324138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.33559628 PAW double counting = 66810.38747238 -65189.35574021 entropy T*S EENTRO = 0.00479247 eigenvalues EBANDS = -2283.78013371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.04880144 eV energy without entropy = -400.05359391 energy(sigma->0) = -400.05039893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12350 total energy-change (2. order) :-0.4112621E+00 (-0.3036598E-02) number of electron 674.0000008 magnetization 2.7128220 augmentation part 200.3037510 magnetization 2.3929591 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.576060 electrons x Angstroem Tr[quadrupol] -14455.523556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009708 eV added-field ion interaction -47.806585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21567E+00 rms(broyden)= 0.21564E+00 rms(prec ) = 0.24213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2917 19.0713 2.9480 2.9480 1.8276 1.8276 1.7925 1.5913 1.5913 1.0039 1.0039 0.7760 0.7760 0.5718 0.5718 0.6842 0.6842 0.5795 0.4713 0.4713 0.3843 0.3843 0.1290 0.3201 0.3073 0.3073 0.2800 0.2800 0.2387 0.2387 0.2303 0.1935 0.1884 0.1816 0.1816 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.83599920 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404891.34822723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.71848046 PAW double counting = 66831.72303045 -65211.27721632 entropy T*S EENTRO = 0.00182787 eigenvalues EBANDS = -2286.92206729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.46006353 eV energy without entropy = -400.46189140 energy(sigma->0) = -400.46067282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10868 total energy-change (2. order) :-0.8654247E-01 (-0.1107929E-02) number of electron 674.0000008 magnetization 2.7246535 augmentation part 200.3078252 magnetization 2.4279306 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.576139 electrons x Angstroem Tr[quadrupol] -14455.511831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009711 eV added-field ion interaction -46.094185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20691E+00 rms(broyden)= 0.20691E+00 rms(prec ) = 0.23724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3040 20.0535 2.8751 2.8751 1.9168 1.9168 1.7592 1.7592 1.6389 1.0246 1.0246 0.7618 0.7618 0.7584 0.7584 0.5718 0.5718 0.6201 0.5491 0.4476 0.3951 0.3951 0.1290 0.3554 0.3103 0.3103 0.2835 0.2835 0.2415 0.2415 0.2303 0.2063 0.1935 0.1884 0.1816 0.1816 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.54839647 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404882.08480761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.53675060 PAW double counting = 66833.55439466 -65213.23434929 entropy T*S EENTRO = 0.00228302 eigenvalues EBANDS = -2297.67738319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.54660600 eV energy without entropy = -400.54888902 energy(sigma->0) = -400.54736701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10797 total energy-change (2. order) :-0.3601950E-01 (-0.1014549E-02) number of electron 674.0000008 magnetization 2.7872587 augmentation part 200.3224563 magnetization 2.4704110 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.539351 electrons x Angstroem Tr[quadrupol] -14455.117163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008510 eV added-field ion interaction -41.541669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18233E+00 rms(broyden)= 0.18233E+00 rms(prec ) = 0.21096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 20.7969 2.7508 2.7508 1.9928 1.9928 1.9402 1.9402 1.5107 1.0324 1.0324 0.8389 0.8389 0.7648 0.7648 0.5718 0.5718 0.6508 0.6088 0.4222 0.4222 0.3815 0.3815 0.1290 0.3194 0.3194 0.2888 0.2888 0.2773 0.2391 0.2391 0.2303 0.1935 0.1884 0.1816 0.1816 0.1713 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.10211350 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404863.88397434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.35766867 PAW double counting = 66838.68344076 -65218.52079517 entropy T*S EENTRO = 0.00164075 eigenvalues EBANDS = -2320.13082901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.58262550 eV energy without entropy = -400.58426625 energy(sigma->0) = -400.58317241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11114 total energy-change (2. order) :-0.4630167E-01 (-0.1229013E-02) number of electron 674.0000008 magnetization 2.7930328 augmentation part 200.3460052 magnetization 2.4489554 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.476218 electrons x Angstroem Tr[quadrupol] -14454.368289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006635 eV added-field ion interaction -35.258214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14034E+00 rms(broyden)= 0.14033E+00 rms(prec ) = 0.16055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2994 21.0010 2.6644 2.6644 2.2118 2.2118 1.8644 1.7014 1.7014 1.0290 1.0290 0.9285 0.9285 0.7740 0.7740 0.5718 0.5718 0.6423 0.6423 0.5597 0.3923 0.3923 0.3717 0.3717 0.1290 0.3049 0.3049 0.2898 0.2898 0.2683 0.2387 0.2387 0.2301 0.1935 0.1884 0.1816 0.1816 0.1716 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.38744421 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404838.03077255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.12541793 PAW double counting = 66842.62029120 -65222.63801812 entropy T*S EENTRO = 0.00146267 eigenvalues EBANDS = -2351.90286184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.62892716 eV energy without entropy = -400.63038983 energy(sigma->0) = -400.62941472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10661 total energy-change (2. order) :-0.7295227E-01 (-0.6102141E-03) number of electron 674.0000008 magnetization 2.7385821 augmentation part 200.3634328 magnetization 2.3795719 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.420451 electrons x Angstroem Tr[quadrupol] -14453.627683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005172 eV added-field ion interaction -29.874901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12364E+00 rms(broyden)= 0.12364E+00 rms(prec ) = 0.14059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2908 21.0689 2.5528 2.5528 2.4851 2.4851 2.0951 1.5670 1.5670 1.0161 1.0161 0.9950 0.9950 0.7840 0.7840 0.5718 0.5718 0.6447 0.6447 0.5607 0.4485 0.4485 0.3769 0.3769 0.1290 0.3580 0.3116 0.3116 0.2856 0.2856 0.2618 0.2383 0.2383 0.2304 0.1935 0.1884 0.1816 0.1816 0.1717 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.77221991 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404816.25586293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.92270309 PAW double counting = 66834.59361238 -65214.65890996 entropy T*S EENTRO = 0.00140219 eigenvalues EBANDS = -2378.88515346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.70187943 eV energy without entropy = -400.70328162 energy(sigma->0) = -400.70234683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10863 total energy-change (2. order) :-0.1226359E+00 (-0.4975490E-03) number of electron 674.0000008 magnetization 2.5840657 augmentation part 200.3784172 magnetization 2.2219768 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.351445 electrons x Angstroem Tr[quadrupol] -14452.681207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003613 eV added-field ion interaction -24.971702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11507E+00 rms(broyden)= 0.11507E+00 rms(prec ) = 0.13356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3105 21.3792 3.0291 3.0291 2.4454 2.4454 1.8944 1.5687 1.5687 1.1989 1.1989 1.0003 1.0003 0.7655 0.7655 0.7605 0.7605 0.5718 0.5718 0.6266 0.5994 0.4009 0.4009 0.3879 0.3879 0.1290 0.3153 0.3153 0.2889 0.2889 0.2815 0.2523 0.2384 0.2384 0.2301 0.1935 0.1884 0.1816 0.1816 0.1717 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.67697717 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404793.32092474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.68634912 PAW double counting = 66825.05093829 -65205.11629623 entropy T*S EENTRO = 0.00157160 eigenvalues EBANDS = -2406.61123985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.82451530 eV energy without entropy = -400.82608690 energy(sigma->0) = -400.82503916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12497 total energy-change (2. order) :-0.2110858E+00 (-0.1376514E-02) number of electron 674.0000008 magnetization 2.0225011 augmentation part 200.4011389 magnetization 1.6578112 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.216986 electrons x Angstroem Tr[quadrupol] -14450.711565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001377 eV added-field ion interaction -14.770393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95990E-01 rms(broyden)= 0.95985E-01 rms(prec ) = 0.11062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3294 21.7377 3.4117 3.4117 2.4640 2.4640 1.9191 1.9191 1.3218 1.3218 1.3011 1.0051 1.0051 0.7631 0.7631 0.7877 0.7877 0.7365 0.5718 0.5718 0.5620 0.4813 0.4008 0.4008 0.3753 0.3753 0.1290 0.3095 0.3095 0.2860 0.2860 0.2862 0.2479 0.2387 0.2387 0.2302 0.1935 0.1884 0.1816 0.1816 0.1717 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.88052224 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404747.15066970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.27570360 PAW double counting = 66820.85404684 -65200.96367061 entropy T*S EENTRO = 0.00130444 eigenvalues EBANDS = -2462.74094725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.03560110 eV energy without entropy = -401.03690554 energy(sigma->0) = -401.03603591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12794 total energy-change (2. order) :-0.6941463E-01 (-0.1530809E-02) number of electron 674.0000008 magnetization 0.9497790 augmentation part 200.4242343 magnetization 0.6657084 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.084075 electrons x Angstroem Tr[quadrupol] -14448.642296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000207 eV added-field ion interaction -5.221365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67917E-01 rms(broyden)= 0.67913E-01 rms(prec ) = 0.78565E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3622 22.2558 3.7528 3.7528 2.5016 2.5016 2.2254 2.2254 1.4350 1.4350 1.0071 1.0071 1.1615 0.7660 0.7660 0.8747 0.8241 0.8241 0.5718 0.5718 0.6079 0.6079 0.4085 0.4085 0.3791 0.3791 0.1290 0.3285 0.3116 0.3116 0.2863 0.2863 0.2720 0.2440 0.2384 0.2384 0.2302 0.1935 0.1884 0.1816 0.1816 0.1717 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.43072122 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404698.55782653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.01209170 PAW double counting = 66821.10920296 -65201.28138641 entropy T*S EENTRO = 0.00037387 eigenvalues EBANDS = -2520.62630189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.10501573 eV energy without entropy = -401.10538960 energy(sigma->0) = -401.10514036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12793 total energy-change (2. order) :-0.8435171E-01 (-0.1691194E-02) number of electron 674.0000008 magnetization 0.6974937 augmentation part 200.4477948 magnetization 0.6059301 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.009654 electrons x Angstroem Tr[quadrupol] -14446.850523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.225086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36281E-01 rms(broyden)= 0.36273E-01 rms(prec ) = 0.39481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3535 22.2735 3.7122 3.7122 2.4982 2.4982 2.4368 2.4368 1.4472 1.4472 1.0074 1.0074 1.0611 1.0611 0.7664 0.7664 0.8128 0.8128 0.5718 0.5718 0.6972 0.5734 0.4898 0.4044 0.4044 0.3878 0.3878 0.1290 0.3233 0.3116 0.3116 0.2867 0.2867 0.2694 0.2421 0.2391 0.2391 0.2302 0.1935 0.1884 0.1816 0.1816 0.1717 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87737630 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404654.44500856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.75934041 PAW double counting = 66825.24491394 -65205.49958118 entropy T*S EENTRO = -0.00095053 eigenvalues EBANDS = -2569.93356716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.18936744 eV energy without entropy = -401.18841691 energy(sigma->0) = -401.18905059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11403 total energy-change (2. order) :-0.9689485E-01 (-0.4748008E-03) number of electron 674.0000008 magnetization 0.6151496 augmentation part 200.4491488 magnetization 0.5631333 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.029585 electrons x Angstroem Tr[quadrupol] -14446.088552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 0.689806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34202E-01 rms(broyden)= 0.34201E-01 rms(prec ) = 0.36977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3576 22.1917 4.4747 2.4969 2.4969 2.8523 2.8523 2.6795 1.4227 1.4227 1.3167 1.3167 1.0063 1.0063 0.7680 0.7680 0.8167 0.8167 0.5718 0.5718 0.6761 0.6761 0.6013 0.4074 0.4074 0.4131 0.3824 0.3824 0.1290 0.3130 0.3130 0.3085 0.2867 0.2867 0.2698 0.2427 0.2388 0.2388 0.2302 0.1935 0.1884 0.1816 0.1816 0.1717 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.34207255 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404639.24426606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.61776960 PAW double counting = 66833.72613672 -65214.01380027 entropy T*S EENTRO = -0.00112286 eigenvalues EBANDS = -2585.52116130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.28626229 eV energy without entropy = -401.28513943 energy(sigma->0) = -401.28588800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12000 total energy-change (2. order) :-0.1192362E+00 (-0.7352391E-03) number of electron 674.0000008 magnetization 0.2753655 augmentation part 200.4419169 magnetization 0.2204610 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.048915 electrons x Angstroem Tr[quadrupol] -14445.184109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction 1.140515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46077E-01 rms(broyden)= 0.46075E-01 rms(prec ) = 0.56547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 22.6634 6.2306 2.4569 2.4569 2.7172 2.1411 2.1411 1.3394 1.3394 1.0453 1.0453 0.7666 0.7666 0.7776 0.7776 0.6816 0.6816 0.5401 0.5401 0.4264 0.4264 0.4659 0.0965 0.3584 0.3315 0.3093 0.3093 0.3006 0.1671 0.1730 0.1801 0.1801 0.1883 0.1931 0.2740 0.2669 0.2291 0.2394 0.2436 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.79273742 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404624.10086059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.48237307 PAW double counting = 66843.84007883 -65224.09669257 entropy T*S EENTRO = -0.00118285 eigenvalues EBANDS = -2601.13006115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.40549850 eV energy without entropy = -401.40431564 energy(sigma->0) = -401.40510421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11807 total energy-change (2. order) :-0.7329605E-01 (-0.5138200E-03) number of electron 674.0000008 magnetization 0.0581162 augmentation part 200.4304410 magnetization 0.0662464 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.004911 electrons x Angstroem Tr[quadrupol] -14445.485568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.143822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28480E-01 rms(broyden)= 0.28477E-01 rms(prec ) = 0.34941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 22.9121 7.4661 2.4623 2.4623 2.7752 2.3010 2.3010 1.3513 1.3513 1.0964 1.0964 0.7624 0.7624 0.8117 0.8117 0.7017 0.7017 0.5930 0.5178 0.5178 0.4248 0.4248 0.0956 0.4405 0.3594 0.3171 0.3098 0.3098 0.1671 0.1724 0.1802 0.1802 0.1883 0.1930 0.2897 0.2739 0.2665 0.2291 0.2471 0.2440 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.79611417 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404633.33117197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.48519896 PAW double counting = 66847.40853979 -65227.58234546 entropy T*S EENTRO = -0.00083740 eigenvalues EBANDS = -2591.06240197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.47879455 eV energy without entropy = -401.47795715 energy(sigma->0) = -401.47851542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11251 total energy-change (2. order) :-0.4143057E-01 (-0.2486698E-03) number of electron 674.0000008 magnetization -0.0225164 augmentation part 200.4296075 magnetization 0.0154801 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.004005 electrons x Angstroem Tr[quadrupol] -14445.287473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.129238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21186E-01 rms(broyden)= 0.21183E-01 rms(prec ) = 0.23867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4576 23.1199 8.3730 2.4701 2.4701 2.8758 2.3485 2.3485 1.3527 1.3527 1.1601 1.0019 1.0019 0.7559 0.7559 0.7672 0.7672 0.6517 0.6517 0.5449 0.5449 0.4231 0.4231 0.4784 0.0934 0.3647 0.3480 0.3140 0.3140 0.1671 0.1719 0.1804 0.1804 0.1884 0.1932 0.2984 0.2774 0.2290 0.2674 0.2634 0.2394 0.2466 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78153013 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404630.31222857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.45164747 PAW double counting = 66850.91897413 -65231.07777352 entropy T*S EENTRO = -0.00099399 eigenvalues EBANDS = -2594.08949011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.52022512 eV energy without entropy = -401.51923113 energy(sigma->0) = -401.51989379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11222 total energy-change (2. order) :-0.3025169E-01 (-0.1568948E-03) number of electron 674.0000008 magnetization -0.0378380 augmentation part 200.4272200 magnetization 0.0035638 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.006988 electrons x Angstroem Tr[quadrupol] -14445.237996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.246338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19064E-01 rms(broyden)= 0.19063E-01 rms(prec ) = 0.23566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4570 23.0932 8.8633 2.4831 2.4831 2.8939 2.3045 2.3045 1.5017 1.3451 1.3451 0.9808 0.9808 0.7604 0.7604 0.8202 0.8202 0.7274 0.7274 0.5672 0.5349 0.5349 0.4243 0.4243 0.0937 0.4307 0.3644 0.3403 0.3011 0.3011 0.3045 0.1671 0.1723 0.1804 0.1804 0.1884 0.1930 0.2712 0.2674 0.2290 0.2547 0.2485 0.2440 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.40595281 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404630.75505095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.43775721 PAW double counting = 66849.82522825 -65229.95603404 entropy T*S EENTRO = -0.00103312 eigenvalues EBANDS = -2593.31540631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.55047681 eV energy without entropy = -401.54944369 energy(sigma->0) = -401.55013243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11173 total energy-change (2. order) :-0.3064338E-01 (-0.9588790E-04) number of electron 674.0000008 magnetization -0.0308470 augmentation part 200.4277433 magnetization 0.0042717 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.020501 electrons x Angstroem Tr[quadrupol] -14445.292687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.783842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19010E-01 rms(broyden)= 0.19010E-01 rms(prec ) = 0.25311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 22.9914 9.5323 2.4886 2.4886 2.8511 2.5396 2.1614 2.1614 1.3602 1.3602 1.0311 1.0311 0.9275 0.7563 0.7563 0.7625 0.7625 0.6767 0.6767 0.5338 0.5338 0.4258 0.4258 0.0935 0.4631 0.3827 0.3551 0.1671 0.1724 0.1803 0.1803 0.1884 0.1930 0.3247 0.3021 0.3021 0.2984 0.2290 0.2717 0.2667 0.2393 0.2439 0.2482 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.86843795 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404632.51070184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.42012491 PAW double counting = 66846.80580171 -65226.92763468 entropy T*S EENTRO = -0.00101268 eigenvalues EBANDS = -2591.04424490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.58112019 eV energy without entropy = -401.58010750 energy(sigma->0) = -401.58078263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11660 total energy-change (2. order) :-0.5668703E-01 (-0.1064134E-03) number of electron 674.0000008 magnetization -0.0784443 augmentation part 200.4300342 magnetization -0.0545202 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.033822 electrons x Angstroem Tr[quadrupol] -14445.371317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction -1.394083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13294E-01 rms(broyden)= 0.13293E-01 rms(prec ) = 0.18171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3552 18.4362 8.4586 2.2774 2.2774 2.5974 2.2702 1.5205 1.5205 1.2079 1.2079 0.9362 0.9362 0.8390 0.8390 0.7949 0.7949 0.5642 0.5642 0.5368 0.5368 0.0922 0.3859 0.3758 0.3758 0.3679 0.1667 0.1704 0.1817 0.1817 0.1925 0.2028 0.3122 0.2906 0.2807 0.2802 0.2667 0.2358 0.2387 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.25817583 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404634.46193812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.37605444 PAW double counting = 66843.03984554 -65223.16194231 entropy T*S EENTRO = -0.00091847 eigenvalues EBANDS = -2588.49519347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.63780722 eV energy without entropy = -401.63688874 energy(sigma->0) = -401.63750106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10939 total energy-change (2. order) :-0.3495852E-01 (-0.3775749E-04) number of electron 674.0000008 magnetization -0.0136336 augmentation part 200.4315838 magnetization 0.0154256 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.043452 electrons x Angstroem Tr[quadrupol] -14445.497746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction -1.920651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90149E-02 rms(broyden)= 0.90142E-02 rms(prec ) = 0.98675E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3832 18.5493 10.0067 2.3226 2.3226 2.5159 2.5159 1.5312 1.5312 1.2206 1.2206 0.9368 0.9368 0.9209 0.8148 0.8148 0.7081 0.7081 0.6091 0.6091 0.4717 0.0914 0.3855 0.3855 0.3940 0.3577 0.3434 0.1667 0.1706 0.2020 0.1928 0.1825 0.1825 0.3118 0.2886 0.2814 0.2769 0.2651 0.2355 0.2386 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.73158650 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404637.28136321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.35085137 PAW double counting = 66840.14257074 -65220.26581250 entropy T*S EENTRO = -0.00091651 eigenvalues EBANDS = -2585.15779146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.67276574 eV energy without entropy = -401.67184923 energy(sigma->0) = -401.67246024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10929 total energy-change (2. order) :-0.2632423E-01 (-0.3015154E-04) number of electron 674.0000008 magnetization -0.0342271 augmentation part 200.4305206 magnetization -0.0207172 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.047404 electrons x Angstroem Tr[quadrupol] -14445.499600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction -2.095331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46298E-02 rms(broyden)= 0.46286E-02 rms(prec ) = 0.51556E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 18.5504 10.5237 2.3295 2.3295 2.5707 2.5707 1.6032 1.6032 1.3663 1.1748 1.1748 0.9616 0.9616 0.7750 0.7750 0.7830 0.7830 0.5790 0.5790 0.5009 0.5009 0.0905 0.3926 0.3767 0.3767 0.3626 0.1666 0.1700 0.1824 0.1824 0.1928 0.2019 0.3113 0.3038 0.2835 0.2835 0.2710 0.2655 0.2347 0.2390 0.2449 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.55689590 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404637.62575417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.32769722 PAW double counting = 66840.63178487 -65220.76376955 entropy T*S EENTRO = -0.00087236 eigenvalues EBANDS = -2584.63318121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.69908997 eV energy without entropy = -401.69821762 energy(sigma->0) = -401.69879919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9854 total energy-change (2. order) :-0.1507770E-01 (-0.1724774E-04) number of electron 674.0000008 magnetization -0.0415679 augmentation part 200.4309407 magnetization -0.0253913 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.054833 electrons x Angstroem Tr[quadrupol] -14445.585840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction -2.423688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41354E-02 rms(broyden)= 0.41350E-02 rms(prec ) = 0.44423E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 18.6656 10.7058 3.0223 2.3259 2.3259 2.4185 2.1771 1.5408 1.5408 1.1485 1.1485 0.9693 0.9693 0.7955 0.7955 0.6960 0.6960 0.6463 0.6463 0.5935 0.1007 0.4676 0.4138 0.4138 0.3666 0.3598 0.3403 0.1661 0.1689 0.1811 0.1811 0.1926 0.2023 0.3086 0.3028 0.2833 0.2833 0.2711 0.2659 0.2274 0.2456 0.2420 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.22851682 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404639.33633379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.31669279 PAW double counting = 66839.43054456 -65219.56763320 entropy T*S EENTRO = -0.00084889 eigenvalues EBANDS = -2582.59321531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.71416768 eV energy without entropy = -401.71331878 energy(sigma->0) = -401.71388471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9273 total energy-change (2. order) :-0.6595175E-02 (-0.1058251E-04) number of electron 674.0000008 magnetization -0.0119318 augmentation part 200.4305978 magnetization 0.0034063 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.061309 electrons x Angstroem Tr[quadrupol] -14445.656076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction -2.892905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32234E-02 rms(broyden)= 0.32230E-02 rms(prec ) = 0.33872E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4023 18.4975 11.0350 3.7149 2.3384 2.3384 2.3597 2.3597 1.5326 1.5326 1.1770 1.1770 0.9713 0.9713 0.8297 0.7969 0.7969 0.6940 0.6940 0.5987 0.5774 0.5774 0.4807 0.1017 0.3767 0.3767 0.3904 0.3622 0.1661 0.1689 0.1812 0.1812 0.1926 0.2021 0.3187 0.3066 0.2268 0.2900 0.2763 0.2763 0.2657 0.2627 0.2456 0.2422 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.75927791 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404641.00558184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.31347944 PAW double counting = 66838.31047286 -65218.44843647 entropy T*S EENTRO = -0.00083716 eigenvalues EBANDS = -2580.45724693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72076285 eV energy without entropy = -401.71992569 energy(sigma->0) = -401.72048380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8329 total energy-change (2. order) :-0.2486895E-02 (-0.4836213E-05) number of electron 674.0000008 magnetization -0.0123044 augmentation part 200.4294837 magnetization -0.0051487 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.065948 electrons x Angstroem Tr[quadrupol] -14445.582707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000127 eV added-field ion interaction -5.276192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26040E-02 rms(broyden)= 0.26035E-02 rms(prec ) = 0.34241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 13.6323 11.1654 3.6791 2.1300 2.1300 2.4296 2.0462 1.3277 1.3277 1.1729 1.1729 0.9362 0.9362 0.6503 0.6503 0.6959 0.6959 0.5737 0.4728 0.4728 0.1035 0.3966 0.3681 0.3681 0.3318 0.1658 0.1689 0.1905 0.1905 0.1820 0.2120 0.3093 0.2996 0.2818 0.2696 0.2581 0.2581 0.2387 0.2418 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.37597283 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404641.93212507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.31310536 PAW double counting = 66838.12737669 -65218.26444485 entropy T*S EENTRO = -0.00085425 eigenvalues EBANDS = -2577.15038980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72324975 eV energy without entropy = -401.72239550 energy(sigma->0) = -401.72296500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7203 total energy-change (2. order) :-0.1476601E-02 (-0.1831475E-05) number of electron 674.0000008 magnetization -0.0233379 augmentation part 200.4295282 magnetization -0.0172406 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.067970 electrons x Angstroem Tr[quadrupol] -14445.537498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction -6.451991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26246E-02 rms(broyden)= 0.26243E-02 rms(prec ) = 0.36296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3401 14.0342 11.0676 4.2699 2.1270 2.1270 2.4315 2.0166 1.3569 1.3569 1.1971 1.1971 1.0588 0.6496 0.6496 0.8122 0.8122 0.6781 0.6781 0.5133 0.5034 0.1033 0.3982 0.3646 0.3646 0.3664 0.1659 0.1689 0.1820 0.1909 0.1909 0.3236 0.2105 0.3014 0.2976 0.2754 0.2694 0.2603 0.2387 0.2412 0.2488 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.20016656 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404642.10795493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.31149298 PAW double counting = 66838.01672710 -65218.15267416 entropy T*S EENTRO = -0.00086422 eigenvalues EBANDS = -2575.79972901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72472635 eV energy without entropy = -401.72386213 energy(sigma->0) = -401.72443828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7038 total energy-change (2. order) :-0.1094681E-02 (-0.1536122E-05) number of electron 674.0000008 magnetization -0.0267072 augmentation part 200.4300406 magnetization -0.0188890 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.070556 electrons x Angstroem Tr[quadrupol] -14445.538040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction -7.118402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20684E-02 rms(broyden)= 0.20678E-02 rms(prec ) = 0.25862E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3431 14.5123 11.0960 4.3935 2.1158 2.1158 2.4462 1.9784 1.5280 1.5280 1.1895 1.1895 1.0806 0.8417 0.8417 0.6495 0.6495 0.6753 0.6753 0.5867 0.5103 0.4503 0.1007 0.3991 0.3695 0.3695 0.1658 0.1689 0.1821 0.1907 0.1907 0.2121 0.3217 0.3180 0.2975 0.2975 0.2741 0.2694 0.2603 0.2376 0.2376 0.2450 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.53374538 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404642.51346810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.31036020 PAW double counting = 66837.73004986 -65217.86705240 entropy T*S EENTRO = -0.00085581 eigenvalues EBANDS = -2574.72670950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72582103 eV energy without entropy = -401.72496522 energy(sigma->0) = -401.72553576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5803 total energy-change (2. order) :-0.7475017E-03 (-0.7340168E-06) number of electron 674.0000008 magnetization -0.0168603 augmentation part 200.4301076 magnetization -0.0090251 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.071575 electrons x Angstroem Tr[quadrupol] -14445.531561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000150 eV added-field ion interaction -7.434856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15820E-02 rms(broyden)= 0.15814E-02 rms(prec ) = 0.17553E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 14.6042 11.3459 4.6276 2.1195 2.1195 2.4645 2.0057 2.0057 1.3040 1.3040 1.3060 1.0860 0.8715 0.8715 0.6649 0.6649 0.6850 0.6850 0.6476 0.5487 0.4755 0.1008 0.3974 0.3538 0.3538 0.3673 0.1659 0.1691 0.1820 0.1909 0.1909 0.3267 0.2121 0.3103 0.2981 0.2863 0.2322 0.2405 0.2442 0.2479 0.2685 0.2635 0.2597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.21728712 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404642.58608848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30899421 PAW double counting = 66837.76743808 -65217.90446131 entropy T*S EENTRO = -0.00085673 eigenvalues EBANDS = -2574.33699077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72656853 eV energy without entropy = -401.72571180 energy(sigma->0) = -401.72628295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6826 total energy-change (2. order) :-0.2724284E-03 (-0.8382839E-06) number of electron 674.0000008 magnetization -0.0096811 augmentation part 200.4302380 magnetization -0.0041935 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.070091 electrons x Angstroem Tr[quadrupol] -14445.745278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000144 eV added-field ion interaction -3.307280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21665E-02 rms(broyden)= 0.21659E-02 rms(prec ) = 0.30481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3499 15.1394 11.3979 4.7330 2.1232 2.1232 2.4735 2.1926 1.9042 1.3065 1.3065 1.3106 1.1285 0.9147 0.9147 0.6613 0.6613 0.6855 0.6668 0.6668 0.6268 0.4995 0.0737 0.4341 0.3608 0.3608 0.3670 0.3347 0.1668 0.1699 0.1888 0.1888 0.1822 0.1997 0.3163 0.3042 0.2932 0.2831 0.2277 0.2642 0.2642 0.2401 0.2477 0.2462 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.34486860 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404642.81471015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30890964 PAW double counting = 66837.94699026 -65218.08468557 entropy T*S EENTRO = -0.00086260 eigenvalues EBANDS = -2578.23546049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72684096 eV energy without entropy = -401.72597836 energy(sigma->0) = -401.72655343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4229 total energy-change (2. order) :-0.3863662E-04 (-0.1561111E-06) number of electron 674.0000008 magnetization -0.0143738 augmentation part 200.4300929 magnetization -0.0106343 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.069773 electrons x Angstroem Tr[quadrupol] -14445.843190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction -1.418654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16042E-02 rms(broyden)= 0.16038E-02 rms(prec ) = 0.23141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1278 11.3593 4.9202 2.8334 2.8334 2.6630 2.4446 1.8784 1.3824 1.3287 1.3287 0.9892 0.8416 0.8416 0.6299 0.6299 0.8025 0.6576 0.6576 0.5316 0.0842 0.4442 0.3813 0.3554 0.3554 0.3586 0.1663 0.1692 0.1792 0.1822 0.2217 0.2217 0.3257 0.3030 0.2825 0.2825 0.2671 0.2390 0.2458 0.2458 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.23349588 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404642.86294888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30875107 PAW double counting = 66838.01012345 -65218.14759059 entropy T*S EENTRO = -0.00086071 eigenvalues EBANDS = -2580.07595915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72687960 eV energy without entropy = -401.72601889 energy(sigma->0) = -401.72659269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4051 total energy-change (2. order) :-0.6714226E-04 (-0.9228918E-07) number of electron 674.0000008 magnetization -0.0022325 augmentation part 200.4300426 magnetization 0.0024366 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.070602 electrons x Angstroem Tr[quadrupol] -14445.890702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction -0.592912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78779E-03 rms(broyden)= 0.78664E-03 rms(prec ) = 0.80865E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1318 11.3688 5.1775 2.7445 2.7445 2.7041 2.4415 2.2465 1.4922 1.4922 1.0157 1.0157 0.9906 0.6874 0.6874 0.8531 0.8531 0.7566 0.6309 0.5942 0.4969 0.0728 0.3662 0.3662 0.3611 0.3515 0.3355 0.3355 0.1650 0.1688 0.1792 0.1821 0.2139 0.2139 0.2947 0.2791 0.2791 0.2672 0.2385 0.2456 0.2456 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.05923492 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404642.90033918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30832109 PAW double counting = 66837.93203569 -65218.06941505 entropy T*S EENTRO = -0.00085910 eigenvalues EBANDS = -2580.86403444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72694674 eV energy without entropy = -401.72608764 energy(sigma->0) = -401.72666037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6412 total energy-change (2. order) :-0.1246281E-03 (-0.4451777E-06) number of electron 674.0000008 magnetization -0.0039744 augmentation part 200.4296649 magnetization -0.0023036 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.072246 electrons x Angstroem Tr[quadrupol] -14445.908672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction -0.391165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14551E-02 rms(broyden)= 0.14545E-02 rms(prec ) = 0.21167E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1300 11.3902 5.1981 2.8574 2.8574 2.6172 2.6172 2.3665 1.5648 1.5648 1.0244 1.0244 0.6774 0.6774 0.9395 0.8530 0.8530 0.7377 0.6479 0.6479 0.0511 0.4957 0.4957 0.3920 0.3387 0.3387 0.3550 0.3550 0.1669 0.1703 0.1796 0.1831 0.2090 0.2090 0.3136 0.2894 0.2780 0.2780 0.2683 0.2383 0.2489 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.26097445 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404643.02211540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30850527 PAW double counting = 66838.10222763 -65218.23915124 entropy T*S EENTRO = -0.00085717 eigenvalues EBANDS = -2580.94476425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72707137 eV energy without entropy = -401.72621419 energy(sigma->0) = -401.72678564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3118 total energy-change (2. order) :-0.1383816E-03 (-0.6080150E-07) number of electron 674.0000008 magnetization -0.0079592 augmentation part 200.4297486 magnetization -0.0061565 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.072656 electrons x Angstroem Tr[quadrupol] -14445.911542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000154 eV added-field ion interaction -0.393385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11773E-02 rms(broyden)= 0.11767E-02 rms(prec ) = 0.17135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1282 11.4117 5.3702 2.7636 2.7636 2.6712 2.6385 2.5558 1.6166 1.6166 1.1606 0.7308 0.7308 1.0079 0.8815 0.8815 0.8766 0.7337 0.6864 0.6864 0.0706 0.5372 0.5372 0.4092 0.1676 0.1723 0.1723 0.1930 0.1930 0.1816 0.3706 0.3397 0.3397 0.3553 0.3210 0.2952 0.2858 0.2806 0.2657 0.2657 0.2379 0.2428 0.2463 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25875327 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404643.03229221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30829179 PAW double counting = 66838.09937624 -65218.23608897 entropy T*S EENTRO = -0.00085873 eigenvalues EBANDS = -2580.93250048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72720975 eV energy without entropy = -401.72635102 energy(sigma->0) = -401.72692350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3414 total energy-change (2. order) :-0.1335186E-03 (-0.6158672E-07) number of electron 674.0000008 magnetization -0.0086239 augmentation part 200.4298626 magnetization -0.0061055 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.073138 electrons x Angstroem Tr[quadrupol] -14445.917561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000156 eV added-field ion interaction -0.395993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71986E-03 rms(broyden)= 0.71881E-03 rms(prec ) = 0.93641E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1297 11.4380 5.5050 2.7613 2.7613 3.0180 2.5847 2.5847 1.6825 1.6825 1.2421 0.7536 0.7536 1.0185 0.9205 0.9205 0.9072 0.7438 0.6617 0.6039 0.6039 0.5718 0.5053 0.0923 0.3566 0.3566 0.3575 0.3291 0.3291 0.1529 0.1616 0.1699 0.1973 0.1973 0.1803 0.1816 0.3208 0.2930 0.2834 0.2667 0.2743 0.2400 0.2485 0.2453 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25614272 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404643.08653378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30809600 PAW double counting = 66838.07492656 -65218.21167477 entropy T*S EENTRO = -0.00085911 eigenvalues EBANDS = -2580.87555024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72734327 eV energy without entropy = -401.72648416 energy(sigma->0) = -401.72705690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3421 total energy-change (2. order) :-0.1150957E-03 (-0.6846164E-07) number of electron 674.0000008 magnetization -0.0048335 augmentation part 200.4298834 magnetization -0.0023121 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.073814 electrons x Angstroem Tr[quadrupol] -14445.910461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction -0.619892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71339E-03 rms(broyden)= 0.71241E-03 rms(prec ) = 0.92348E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1189 11.3833 5.0712 3.6149 3.6149 1.8152 1.8152 1.5334 1.3167 1.3167 0.8606 0.8606 0.9661 0.9320 0.9320 0.7372 0.7372 0.5984 0.5984 0.0453 0.5359 0.4467 0.3936 0.3138 0.3138 0.1667 0.1715 0.1756 0.1934 0.2093 0.2093 0.3586 0.3476 0.3252 0.2955 0.2806 0.2806 0.2539 0.2419 0.2476 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.03224090 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404643.12331057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30793988 PAW double counting = 66838.06586992 -65218.20248993 entropy T*S EENTRO = -0.00085807 eigenvalues EBANDS = -2580.61495984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72745836 eV energy without entropy = -401.72660029 energy(sigma->0) = -401.72717234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3573 total energy-change (2. order) :-0.8231199E-04 (-0.9174282E-07) number of electron 674.0000008 magnetization -0.0053092 augmentation part 200.4298425 magnetization -0.0037960 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.074521 electrons x Angstroem Tr[quadrupol] -14445.902821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000162 eV added-field ion interaction -0.848175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50499E-03 rms(broyden)= 0.50364E-03 rms(prec ) = 0.68676E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1338 11.4020 5.4692 3.7300 3.7300 2.1000 2.0077 1.4476 1.3001 1.3001 0.8381 0.8381 1.0784 1.0020 1.0020 0.7478 0.7478 0.6114 0.6114 0.5591 0.0408 0.4286 0.4286 0.4360 0.3556 0.3281 0.3281 0.1667 0.1702 0.1747 0.1938 0.2116 0.2116 0.3363 0.3117 0.2911 0.2800 0.2800 0.2538 0.2421 0.2437 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.80395482 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404643.17034103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30797924 PAW double counting = 66838.12863969 -65218.26516057 entropy T*S EENTRO = -0.00085851 eigenvalues EBANDS = -2580.33986365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72754067 eV energy without entropy = -401.72668216 energy(sigma->0) = -401.72725450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3514 total energy-change (2. order) :-0.8581572E-04 (-0.8302925E-07) number of electron 674.0000008 magnetization -0.0025853 augmentation part 200.4298945 magnetization -0.0010784 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.074993 electrons x Angstroem Tr[quadrupol] -14445.894626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction -1.077297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26471E-03 rms(broyden)= 0.26205E-03 rms(prec ) = 0.26637E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1602 11.4063 5.9470 4.0540 4.0540 2.3390 2.0195 1.5372 1.5372 1.1719 1.1719 0.8208 0.8208 0.9530 0.9530 0.7945 0.7945 0.7000 0.5871 0.5871 0.0335 0.4924 0.4342 0.4342 0.4431 0.3559 0.3270 0.3270 0.3363 0.1667 0.1701 0.1748 0.1934 0.2193 0.2193 0.3138 0.2914 0.2800 0.2800 0.2537 0.2417 0.2431 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.57483073 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404643.20173300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30800545 PAW double counting = 66838.11331894 -65218.24976041 entropy T*S EENTRO = -0.00085914 eigenvalues EBANDS = -2580.07953841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72762649 eV energy without entropy = -401.72676735 energy(sigma->0) = -401.72734011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3340 total energy-change (2. order) :-0.4410843E-04 (-0.7182527E-07) number of electron 674.0000008 magnetization -0.0021494 augmentation part 200.4298581 magnetization -0.0013309 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.075438 electrons x Angstroem Tr[quadrupol] -14445.872995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000166 eV added-field ion interaction -1.533845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15516E-03 rms(broyden)= 0.15072E-03 rms(prec ) = 0.15849E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1681 11.4055 6.1181 4.1356 4.1356 2.4164 1.9931 1.7031 1.4951 1.4951 1.0751 1.0751 0.8011 0.8011 1.0056 0.8347 0.8347 0.7303 0.5662 0.5662 0.5953 0.5953 0.0312 0.4230 0.4230 0.3619 0.3619 0.3585 0.1665 0.1705 0.1740 0.1933 0.2142 0.2142 0.3210 0.3113 0.2908 0.2908 0.2774 0.2774 0.2413 0.2434 0.2539 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.11828112 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404643.21401611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30804155 PAW double counting = 66838.11619546 -65218.25253104 entropy T*S EENTRO = -0.00085924 eigenvalues EBANDS = -2579.61089167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72767060 eV energy without entropy = -401.72681136 energy(sigma->0) = -401.72738418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2914 total energy-change (2. order) :-0.2747792E-04 (-0.4320295E-07) number of electron 674.0000008 magnetization -0.0013927 augmentation part 200.4298594 magnetization -0.0007236 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.075667 electrons x Angstroem Tr[quadrupol] -14445.860941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction -1.764274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12421E-03 rms(broyden)= 0.11862E-03 rms(prec ) = 0.12546E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1816 11.3883 6.5423 4.3137 4.3137 2.4913 2.1608 1.7310 1.4894 1.4894 1.1208 1.1208 0.8610 0.8610 1.0041 0.8337 0.8337 0.7385 0.6619 0.5895 0.5895 0.0293 0.5690 0.5016 0.4492 0.3965 0.3565 0.3274 0.3274 0.3363 0.1664 0.1703 0.1738 0.1934 0.2181 0.2181 0.3121 0.2910 0.2910 0.2781 0.2657 0.2389 0.2410 0.2539 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.88785088 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404643.19090009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30797166 PAW double counting = 66838.09611530 -65218.23246298 entropy T*S EENTRO = -0.00085882 eigenvalues EBANDS = -2579.40352336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72769808 eV energy without entropy = -401.72683926 energy(sigma->0) = -401.72741180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) :-0.1816529E-04 (-0.3771843E-07) number of electron 674.0000008 magnetization -0.0002972 augmentation part 200.4298517 magnetization 0.0001465 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.075828 electrons x Angstroem Tr[quadrupol] -14445.848323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction -1.994250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81422E-04 rms(broyden)= 0.72595E-04 rms(prec ) = 0.77044E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1300 10.8527 4.2401 4.2401 2.5957 2.1797 2.1797 1.7847 1.3124 1.3124 1.1204 1.1204 0.9909 0.9095 0.9095 0.8399 0.0059 0.7457 0.6518 0.6518 0.6180 0.5571 0.4102 0.4172 0.1667 0.1763 0.1732 0.3782 0.3569 0.2133 0.3278 0.3278 0.3042 0.3042 0.2385 0.2574 0.2574 0.2847 0.2767 0.2628 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.65787427 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404643.16084094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30787662 PAW double counting = 66838.08715891 -65218.22352336 entropy T*S EENTRO = -0.00085865 eigenvalues EBANDS = -2579.20351242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72771624 eV energy without entropy = -401.72685759 energy(sigma->0) = -401.72743002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2870 total energy-change (2. order) :-0.1460990E-04 (-0.3695130E-07) number of electron 674.0000008 magnetization -0.0002532 augmentation part 200.4298344 magnetization -0.0001315 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.076228 electrons x Angstroem Tr[quadrupol] -14445.962613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000170 eV added-field ion interaction 0.269586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15381E-03 rms(broyden)= 0.14931E-03 rms(prec ) = 0.21769E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1362 10.8659 4.3398 4.3398 2.4563 2.4563 2.2463 1.7360 1.7360 1.1627 1.1627 1.1515 1.0102 0.9873 0.0106 0.8672 0.8278 0.7713 0.7112 0.6336 0.6036 0.6036 0.5533 0.4099 0.4099 0.1667 0.1757 0.1723 0.3760 0.3567 0.2151 0.3286 0.3242 0.2379 0.2493 0.2602 0.2602 0.2671 0.2671 0.2969 0.2901 0.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.92170860 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404643.12975946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30781147 PAW double counting = 66838.06413130 -65218.20051296 entropy T*S EENTRO = -0.00085798 eigenvalues EBANDS = -2581.49836116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72773085 eV energy without entropy = -401.72687287 energy(sigma->0) = -401.72744486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2500 total energy-change (2. order) :-0.6575137E-05 (-0.1518768E-07) number of electron 674.0000008 magnetization -0.0002532 augmentation part 200.4298344 magnetization -0.0001315 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.076272 electrons x Angstroem Tr[quadrupol] -14446.007495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000170 eV added-field ion interaction 1.180019 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.83214085 Ewald energy TEWEN = 354786.85747603 -Hartree energ DENC = -404643.10490381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30776190 PAW double counting = 66838.06268444 -65218.19909055 entropy T*S EENTRO = -0.00085794 eigenvalues EBANDS = -2582.43358168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72773743 eV energy without entropy = -401.72687949 energy(sigma->0) = -401.72745145 -------------------------------------------------------------------------------------------------------- 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 -73.9098 2 -73.9026 3 -73.9097 4 -73.9021 5 -73.9028 6 -73.8976 7 -73.9033 8 -73.9029 9 -73.9023 10 -73.9063 11 -73.9106 12 -73.9066 13 -73.9035 14 -73.9070 15 -73.9044 16 -73.9046 17 -74.4134 18 -74.4069 19 -74.4082 20 -74.3885 21 -74.4074 22 -74.3952 23 -74.4041 24 -74.4121 25 -74.3992 26 -74.3999 27 -74.3899 28 -74.3924 29 -74.4169 30 -74.4166 31 -74.3964 32 -74.4167 33 -74.3731 34 -74.3422 35 -74.3983 36 -74.3814 37 -74.3780 38 -74.3792 39 -74.3798 40 -74.3825 41 -74.3750 42 -74.3602 43 -74.3683 44 -74.3814 45 -74.3646 46 -74.3779 47 -74.3999 48 -74.3800 49 -73.8696 50 -73.8508 51 -73.8596 52 -73.8821 53 -73.8443 54 -73.8604 55 -73.8431 56 -73.8762 57 -73.8591 58 -73.8519 59 -73.8527 60 -73.8925 61 -73.8747 62 -73.8397 63 -73.8651 64 -73.8749 65 -37.2383 66 -41.8382 67 -42.1217 68 -42.9513 69 -77.2743 70 -76.9327 71 -76.5656 72 -77.7289 73 -95.6744 E-fermi : -0.2128 XC(G=0): -5.1158 alpha+bet : -5.3821 Fermi energy: -0.2127597921 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3948 1.00000 2 -23.7259 1.00000 3 -22.6799 1.00000 4 -20.9989 1.00000 5 -13.1764 1.00000 6 -10.3379 1.00000 7 -9.8573 1.00000 8 -9.8315 1.00000 9 -9.5755 1.00000 10 -8.4835 1.00000 11 -8.0024 1.00000 12 -7.9997 1.00000 13 -7.9989 1.00000 14 -7.9910 1.00000 15 -7.9892 1.00000 16 -7.9841 1.00000 17 -7.8458 1.00000 18 -7.3729 1.00000 19 -7.3223 1.00000 20 -7.2573 1.00000 21 -7.0661 1.00000 22 -7.0632 1.00000 23 -7.0624 1.00000 24 -6.9361 1.00000 25 -6.9213 1.00000 26 -6.9200 1.00000 27 -6.9176 1.00000 28 -6.9164 1.00000 29 -6.9141 1.00000 30 -6.9117 1.00000 31 -6.9106 1.00000 32 -6.9096 1.00000 33 -6.4636 1.00000 34 -6.4585 1.00000 35 -6.4576 1.00000 36 -6.2565 1.00000 37 -6.1706 1.00000 38 -6.1697 1.00000 39 -6.1638 1.00000 40 -6.1548 1.00000 41 -6.1511 1.00000 42 -6.1494 1.00000 43 -6.1485 1.00000 44 -6.1477 1.00000 45 -6.1469 1.00000 46 -6.1454 1.00000 47 -6.1439 1.00000 48 -6.1429 1.00000 49 -6.1416 1.00000 50 -6.1401 1.00000 51 -6.0801 1.00000 52 -6.0567 1.00000 53 -6.0529 1.00000 54 -6.0168 1.00000 55 -6.0081 1.00000 56 -5.9990 1.00000 57 -5.9975 1.00000 58 -5.9957 1.00000 59 -5.9907 1.00000 60 -5.9492 1.00000 61 -5.8257 1.00000 62 -5.7931 1.00000 63 -5.7904 1.00000 64 -5.7893 1.00000 65 -5.7838 1.00000 66 -5.7473 1.00000 67 -5.6934 1.00000 68 -5.6702 1.00000 69 -5.6695 1.00000 70 -5.6685 1.00000 71 -5.6635 1.00000 72 -5.6629 1.00000 73 -5.6212 1.00000 74 -5.3268 1.00000 75 -5.3243 1.00000 76 -5.3222 1.00000 77 -5.3204 1.00000 78 -5.3188 1.00000 79 -5.3168 1.00000 80 -5.2466 1.00000 81 -5.2408 1.00000 82 -5.2302 1.00000 83 -5.1735 1.00000 84 -5.1721 1.00000 85 -5.1710 1.00000 86 -5.1710 1.00000 87 -5.1689 1.00000 88 -5.1523 1.00000 89 -5.1308 1.00000 90 -5.1290 1.00000 91 -5.1233 1.00000 92 -5.1215 1.00000 93 -5.1198 1.00000 94 -5.1140 1.00000 95 -4.7491 1.00000 96 -4.7350 1.00000 97 -4.7282 1.00000 98 -4.7226 1.00000 99 -4.7205 1.00000 100 -4.7164 1.00000 101 -4.6685 1.00000 102 -4.6625 1.00000 103 -4.6561 1.00000 104 -4.6552 1.00000 105 -4.6551 1.00000 106 -4.6543 1.00000 107 -4.6534 1.00000 108 -4.6527 1.00000 109 -4.6516 1.00000 110 -4.6469 1.00000 111 -4.6432 1.00000 112 -4.6401 1.00000 113 -4.5244 1.00000 114 -4.5100 1.00000 115 -4.5075 1.00000 116 -4.5050 1.00000 117 -4.5045 1.00000 118 -4.5013 1.00000 119 -4.3625 1.00000 120 -4.2394 1.00000 121 -4.2271 1.00000 122 -4.2245 1.00000 123 -4.2182 1.00000 124 -4.2175 1.00000 125 -4.2094 1.00000 126 -4.2092 1.00000 127 -4.2084 1.00000 128 -4.1495 1.00000 129 -4.1262 1.00000 130 -4.1198 1.00000 131 -4.1115 1.00000 132 -4.0823 1.00000 133 -4.0775 1.00000 134 -4.0572 1.00000 135 -4.0550 1.00000 136 -4.0526 1.00000 137 -4.0509 1.00000 138 -4.0458 1.00000 139 -3.9875 1.00000 140 -3.9070 1.00000 141 -3.9053 1.00000 142 -3.9019 1.00000 143 -3.9013 1.00000 144 -3.8958 1.00000 145 -3.8941 1.00000 146 -3.8938 1.00000 147 -3.8882 1.00000 148 -3.8581 1.00000 149 -3.7792 1.00000 150 -3.7774 1.00000 151 -3.6840 1.00000 152 -3.6822 1.00000 153 -3.6813 1.00000 154 -3.6773 1.00000 155 -3.6681 1.00000 156 -3.6655 1.00000 157 -3.5973 1.00000 158 -3.5903 1.00000 159 -3.5882 1.00000 160 -3.5739 1.00000 161 -3.4273 1.00000 162 -3.4257 1.00000 163 -3.4252 1.00000 164 -3.4226 1.00000 165 -3.4176 1.00000 166 -3.4138 1.00000 167 -3.3409 1.00000 168 -3.3397 1.00000 169 -3.3301 1.00000 170 -3.3255 1.00000 171 -3.3210 1.00000 172 -3.3179 1.00000 173 -3.3150 1.00000 174 -3.2944 1.00000 175 -3.2647 1.00000 176 -3.2484 1.00000 177 -3.2432 1.00000 178 -3.2400 1.00000 179 -3.2362 1.00000 180 -3.2337 1.00000 181 -3.2332 1.00000 182 -3.2315 1.00000 183 -3.2306 1.00000 184 -3.2255 1.00000 185 -3.2247 1.00000 186 -3.2227 1.00000 187 -3.2184 1.00000 188 -3.2161 1.00000 189 -3.2147 1.00000 190 -3.2117 1.00000 191 -3.2106 1.00000 192 -3.2093 1.00000 193 -3.2065 1.00000 194 -3.1582 1.00000 195 -3.1179 1.00000 196 -3.0904 1.00000 197 -3.0833 1.00000 198 -3.0817 1.00000 199 -3.0766 1.00000 200 -3.0674 1.00000 201 -3.0331 1.00000 202 -3.0269 1.00000 203 -3.0228 1.00000 204 -3.0192 1.00000 205 -3.0118 1.00000 206 -3.0112 1.00000 207 -2.9652 1.00000 208 -2.9373 1.00000 209 -2.9311 1.00000 210 -2.9288 1.00000 211 -2.9178 1.00000 212 -2.9033 1.00000 213 -2.9009 1.00000 214 -2.8979 1.00000 215 -2.8868 1.00000 216 -2.6416 1.00000 217 -2.5307 1.00000 218 -2.5296 1.00000 219 -2.5273 1.00000 220 -2.5258 1.00000 221 -2.5234 1.00000 222 -2.5227 1.00000 223 -2.4554 1.00000 224 -2.4544 1.00000 225 -2.4517 1.00000 226 -2.4482 1.00000 227 -2.4476 1.00000 228 -2.4419 1.00000 229 -2.4248 1.00000 230 -2.4219 1.00000 231 -2.4207 1.00000 232 -2.3380 1.00000 233 -2.3240 1.00000 234 -2.3083 1.00000 235 -2.2610 1.00000 236 -2.2584 1.00000 237 -2.2566 1.00000 238 -2.2552 1.00000 239 -2.2528 1.00000 240 -2.2516 1.00000 241 -2.2012 1.00000 242 -2.1589 1.00000 243 -2.1495 1.00000 244 -2.1475 1.00000 245 -2.1408 1.00000 246 -2.0354 1.00000 247 -1.8867 1.00000 248 -1.8745 1.00000 249 -1.8727 1.00000 250 -1.8644 1.00000 251 -1.8627 1.00000 252 -1.8620 1.00000 253 -1.8088 1.00000 254 -1.7888 1.00000 255 -1.7757 1.00000 256 -1.7732 1.00000 257 -1.7663 1.00000 258 -1.7658 1.00000 259 -1.7622 1.00000 260 -1.7576 1.00000 261 -1.7299 1.00000 262 -1.7278 1.00000 263 -1.7267 1.00000 264 -1.7226 1.00000 265 -1.7189 1.00000 266 -1.6979 1.00000 267 -1.6270 1.00000 268 -1.5793 1.00000 269 -1.5641 1.00000 270 -1.5616 1.00000 271 -1.5514 1.00000 272 -1.5468 1.00000 273 -1.5429 1.00000 274 -1.5023 1.00000 275 -1.4822 1.00000 276 -1.4784 1.00000 277 -1.4735 1.00000 278 -1.4444 1.00000 279 -1.4338 1.00000 280 -1.4307 1.00000 281 -1.4274 1.00000 282 -1.4265 1.00000 283 -1.4236 1.00000 284 -1.4197 1.00000 285 -1.4056 1.00000 286 -1.3021 1.00000 287 -1.2855 1.00000 288 -1.2814 1.00000 289 -1.2792 1.00000 290 -1.2739 1.00000 291 -1.2708 1.00000 292 -1.2612 1.00000 293 -1.1642 1.00000 294 -1.1589 1.00000 295 -1.1521 1.00000 296 -1.0861 1.00000 297 -0.9820 1.00000 298 -0.9687 1.00000 299 -0.9221 1.00000 300 -0.7554 1.00000 301 -0.7523 1.00000 302 -0.7499 1.00000 303 -0.7437 1.00000 304 -0.7415 1.00000 305 -0.7384 1.00000 306 -0.7295 1.00000 307 -0.6893 1.00000 308 -0.6889 1.00000 309 -0.5736 1.00000 310 -0.5556 1.00000 311 -0.5496 1.00000 312 -0.5457 1.00000 313 -0.5406 1.00000 314 -0.5201 1.00000 315 -0.4470 1.00000 316 -0.4444 1.00000 317 -0.4273 1.00000 318 -0.3759 1.00002 319 -0.3463 1.00052 320 -0.3429 1.00072 321 -0.3372 1.00121 322 -0.2386 0.87966 323 -0.2271 0.73162 324 -0.1777 0.03997 325 -0.1747 0.02066 326 -0.1726 0.00896 327 -0.1707 0.00018 328 -0.1684 -0.00899 329 -0.1680 -0.01052 330 -0.1662 -0.01631 331 -0.1651 -0.01958 332 -0.1633 -0.02393 333 -0.1606 -0.02911 334 -0.1585 -0.03186 335 -0.1570 -0.03334 336 -0.1218 -0.01373 337 -0.1211 -0.01319 338 -0.1174 -0.01063 339 0.0069 -0.00000 340 0.0536 -0.00000 341 0.0566 -0.00000 342 0.0588 -0.00000 343 0.0589 -0.00000 344 0.0597 -0.00000 345 0.0652 -0.00000 346 0.0696 -0.00000 347 0.0825 -0.00000 348 0.0846 -0.00000 349 0.0886 -0.00000 350 0.0914 -0.00000 351 0.0931 -0.00000 352 0.0948 -0.00000 353 0.1584 -0.00000 354 0.3521 -0.00000 355 0.3527 -0.00000 356 0.3530 -0.00000 357 0.3926 -0.00000 358 0.3955 -0.00000 359 0.3970 -0.00000 360 0.4305 -0.00000 361 0.6930 -0.00000 362 0.7281 -0.00000 363 0.7774 -0.00000 364 1.2207 0.00000 365 1.8443 0.00000 366 1.8456 0.00000 367 1.8463 0.00000 368 1.8470 0.00000 369 1.8477 0.00000 370 1.8502 0.00000 371 2.1228 0.00000 372 2.1713 0.00000 373 2.1759 0.00000 374 2.1806 0.00000 375 2.1893 0.00000 376 2.1932 0.00000 377 2.2071 0.00000 378 2.2754 0.00000 379 2.3296 0.00000 380 2.3710 0.00000 381 2.3743 0.00000 382 2.3825 0.00000 383 2.3859 0.00000 384 2.4393 0.00000 385 2.4566 0.00000 386 2.5183 0.00000 387 2.5204 0.00000 388 2.5319 0.00000 389 2.7928 0.00000 390 2.8651 0.00000 391 2.8664 0.00000 392 2.9095 0.00000 393 3.4809 0.00000 394 3.4996 0.00000 395 3.5051 0.00000 396 3.5212 0.00000 397 3.5531 0.00000 398 3.5854 0.00000 399 4.3802 0.00000 400 4.4451 0.00000 401 4.4731 0.00000 402 4.5014 0.00000 403 4.5764 0.00000 404 4.6587 0.00000 405 4.9044 0.00000 406 5.2236 0.00000 407 5.2732 0.00000 408 5.3228 0.00000 409 5.3634 0.00000 410 5.3829 0.00000 411 5.4004 0.00000 412 5.4335 0.00000 413 5.4769 0.00000 414 5.7197 0.00000 415 5.7832 0.00000 416 5.8123 0.00000 417 5.8333 0.00000 418 5.8905 0.00000 419 5.9052 0.00000 420 5.9212 0.00000 421 5.9875 0.00000 422 6.0510 0.00000 423 6.1913 0.00000 424 6.3304 0.00000 425 6.3474 0.00000 426 6.3734 0.00000 427 6.4038 0.00000 428 6.4172 0.00000 429 6.4921 0.00000 430 6.6851 0.00000 431 6.7320 0.00000 432 6.7372 0.00000 433 6.8013 0.00000 434 6.8313 0.00000 435 6.8523 0.00000 436 6.8859 0.00000 437 7.0740 0.00000 438 7.1597 0.00000 439 7.1798 0.00000 440 7.2049 0.00000 441 7.2467 0.00000 442 7.2948 0.00000 443 7.3105 0.00000 444 7.3437 0.00000 445 7.3784 0.00000 446 7.4475 0.00000 447 7.4766 0.00000 448 10.6206 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -28.3947 1.00000 2 -23.7258 1.00000 3 -22.6798 1.00000 4 -20.9988 1.00000 5 -13.1762 1.00000 6 -10.3380 1.00000 7 -9.8540 1.00000 8 -9.5934 1.00000 9 -9.5731 1.00000 10 -8.9111 1.00000 11 -8.3008 1.00000 12 -8.3001 1.00000 13 -8.2441 1.00000 14 -7.8470 1.00000 15 -7.6075 1.00000 16 -7.4113 1.00000 17 -7.4085 1.00000 18 -7.2924 1.00000 19 -7.2766 1.00000 20 -7.1173 1.00000 21 -7.0806 1.00000 22 -7.0765 1.00000 23 -7.0743 1.00000 24 -7.0708 1.00000 25 -6.8954 1.00000 26 -6.8922 1.00000 27 -6.8360 1.00000 28 -6.7353 1.00000 29 -6.7342 1.00000 30 -6.7026 1.00000 31 -6.6700 1.00000 32 -6.6673 1.00000 33 -6.5806 1.00000 34 -6.5731 1.00000 35 -6.5385 1.00000 36 -6.4607 1.00000 37 -6.4516 1.00000 38 -6.4487 1.00000 39 -6.3475 1.00000 40 -6.3361 1.00000 41 -6.3328 1.00000 42 -6.3145 1.00000 43 -6.3082 1.00000 44 -6.2241 1.00000 45 -6.2042 1.00000 46 -6.1985 1.00000 47 -6.1710 1.00000 48 -6.1157 1.00000 49 -6.0900 1.00000 50 -6.0512 1.00000 51 -6.0246 1.00000 52 -6.0209 1.00000 53 -5.9964 1.00000 54 -5.9912 1.00000 55 -5.9853 1.00000 56 -5.9814 1.00000 57 -5.9523 1.00000 58 -5.9381 1.00000 59 -5.9295 1.00000 60 -5.9265 1.00000 61 -5.9240 1.00000 62 -5.9177 1.00000 63 -5.9154 1.00000 64 -5.8526 1.00000 65 -5.8403 1.00000 66 -5.8105 1.00000 67 -5.7731 1.00000 68 -5.7626 1.00000 69 -5.7431 1.00000 70 -5.6912 1.00000 71 -5.6662 1.00000 72 -5.6386 1.00000 73 -5.5929 1.00000 74 -5.5877 1.00000 75 -5.5858 1.00000 76 -5.5623 1.00000 77 -5.5007 1.00000 78 -5.4971 1.00000 79 -5.3870 1.00000 80 -5.3831 1.00000 81 -5.2779 1.00000 82 -5.2736 1.00000 83 -5.2249 1.00000 84 -5.2230 1.00000 85 -5.1759 1.00000 86 -5.1671 1.00000 87 -5.1564 1.00000 88 -5.0611 1.00000 89 -5.0566 1.00000 90 -5.0461 1.00000 91 -5.0412 1.00000 92 -4.9927 1.00000 93 -4.9891 1.00000 94 -4.9764 1.00000 95 -4.9698 1.00000 96 -4.9370 1.00000 97 -4.8768 1.00000 98 -4.8729 1.00000 99 -4.8155 1.00000 100 -4.8111 1.00000 101 -4.7637 1.00000 102 -4.7576 1.00000 103 -4.7338 1.00000 104 -4.7283 1.00000 105 -4.7235 1.00000 106 -4.7003 1.00000 107 -4.6968 1.00000 108 -4.6053 1.00000 109 -4.5999 1.00000 110 -4.5825 1.00000 111 -4.5708 1.00000 112 -4.5426 1.00000 113 -4.5360 1.00000 114 -4.4858 1.00000 115 -4.4813 1.00000 116 -4.4552 1.00000 117 -4.3885 1.00000 118 -4.3460 1.00000 119 -4.3404 1.00000 120 -4.3047 1.00000 121 -4.2992 1.00000 122 -4.2606 1.00000 123 -4.2305 1.00000 124 -4.2177 1.00000 125 -4.1486 1.00000 126 -4.1368 1.00000 127 -4.1357 1.00000 128 -4.1277 1.00000 129 -4.1134 1.00000 130 -4.1061 1.00000 131 -4.0492 1.00000 132 -4.0353 1.00000 133 -4.0307 1.00000 134 -4.0231 1.00000 135 -4.0134 1.00000 136 -3.9924 1.00000 137 -3.9727 1.00000 138 -3.9670 1.00000 139 -3.9597 1.00000 140 -3.9386 1.00000 141 -3.9210 1.00000 142 -3.9014 1.00000 143 -3.8940 1.00000 144 -3.8734 1.00000 145 -3.8415 1.00000 146 -3.8122 1.00000 147 -3.7477 1.00000 148 -3.7315 1.00000 149 -3.7235 1.00000 150 -3.7178 1.00000 151 -3.7141 1.00000 152 -3.7114 1.00000 153 -3.6891 1.00000 154 -3.6557 1.00000 155 -3.6394 1.00000 156 -3.6236 1.00000 157 -3.6013 1.00000 158 -3.5961 1.00000 159 -3.5915 1.00000 160 -3.5716 1.00000 161 -3.5566 1.00000 162 -3.5322 1.00000 163 -3.5248 1.00000 164 -3.5154 1.00000 165 -3.5107 1.00000 166 -3.5020 1.00000 167 -3.4914 1.00000 168 -3.4711 1.00000 169 -3.4650 1.00000 170 -3.4556 1.00000 171 -3.4027 1.00000 172 -3.3969 1.00000 173 -3.3799 1.00000 174 -3.3755 1.00000 175 -3.3695 1.00000 176 -3.3589 1.00000 177 -3.3430 1.00000 178 -3.3345 1.00000 179 -3.3261 1.00000 180 -3.3233 1.00000 181 -3.3117 1.00000 182 -3.2589 1.00000 183 -3.2367 1.00000 184 -3.2259 1.00000 185 -3.2118 1.00000 186 -3.2028 1.00000 187 -3.1972 1.00000 188 -3.1891 1.00000 189 -3.1802 1.00000 190 -3.1772 1.00000 191 -3.1699 1.00000 192 -3.1584 1.00000 193 -3.1509 1.00000 194 -3.1337 1.00000 195 -3.1299 1.00000 196 -3.1200 1.00000 197 -3.1143 1.00000 198 -3.0553 1.00000 199 -3.0453 1.00000 200 -2.9742 1.00000 201 -2.9529 1.00000 202 -2.9274 1.00000 203 -2.8748 1.00000 204 -2.8698 1.00000 205 -2.8638 1.00000 206 -2.8592 1.00000 207 -2.8478 1.00000 208 -2.8079 1.00000 209 -2.7503 1.00000 210 -2.7471 1.00000 211 -2.7407 1.00000 212 -2.7371 1.00000 213 -2.7171 1.00000 214 -2.5802 1.00000 215 -2.5789 1.00000 216 -2.5735 1.00000 217 -2.5688 1.00000 218 -2.5481 1.00000 219 -2.5164 1.00000 220 -2.4270 1.00000 221 -2.4036 1.00000 222 -2.4009 1.00000 223 -2.3990 1.00000 224 -2.3955 1.00000 225 -2.3925 1.00000 226 -2.3901 1.00000 227 -2.3866 1.00000 228 -2.3853 1.00000 229 -2.3745 1.00000 230 -2.3464 1.00000 231 -2.3459 1.00000 232 -2.3131 1.00000 233 -2.3069 1.00000 234 -2.2962 1.00000 235 -2.2841 1.00000 236 -2.2001 1.00000 237 -2.1969 1.00000 238 -2.1902 1.00000 239 -2.1785 1.00000 240 -2.1480 1.00000 241 -2.1241 1.00000 242 -2.1181 1.00000 243 -2.0610 1.00000 244 -2.0094 1.00000 245 -1.9921 1.00000 246 -1.9799 1.00000 247 -1.9484 1.00000 248 -1.9338 1.00000 249 -1.9170 1.00000 250 -1.9116 1.00000 251 -1.8105 1.00000 252 -1.8089 1.00000 253 -1.8015 1.00000 254 -1.7755 1.00000 255 -1.7321 1.00000 256 -1.7302 1.00000 257 -1.6948 1.00000 258 -1.6093 1.00000 259 -1.6081 1.00000 260 -1.5932 1.00000 261 -1.5868 1.00000 262 -1.5732 1.00000 263 -1.5649 1.00000 264 -1.5452 1.00000 265 -1.5347 1.00000 266 -1.4642 1.00000 267 -1.4415 1.00000 268 -1.4161 1.00000 269 -1.4134 1.00000 270 -1.4081 1.00000 271 -1.4052 1.00000 272 -1.3604 1.00000 273 -1.3498 1.00000 274 -1.3343 1.00000 275 -1.3241 1.00000 276 -1.3181 1.00000 277 -1.3168 1.00000 278 -1.3118 1.00000 279 -1.2992 1.00000 280 -1.2879 1.00000 281 -1.2835 1.00000 282 -1.2415 1.00000 283 -1.2290 1.00000 284 -1.2013 1.00000 285 -1.1901 1.00000 286 -1.1580 1.00000 287 -1.1514 1.00000 288 -1.1294 1.00000 289 -1.1260 1.00000 290 -1.0842 1.00000 291 -1.0633 1.00000 292 -1.0618 1.00000 293 -1.0584 1.00000 294 -1.0319 1.00000 295 -1.0292 1.00000 296 -0.9619 1.00000 297 -0.8900 1.00000 298 -0.8796 1.00000 299 -0.8455 1.00000 300 -0.8399 1.00000 301 -0.8266 1.00000 302 -0.8189 1.00000 303 -0.7746 1.00000 304 -0.7683 1.00000 305 -0.7356 1.00000 306 -0.7189 1.00000 307 -0.7150 1.00000 308 -0.6960 1.00000 309 -0.6645 1.00000 310 -0.6533 1.00000 311 -0.6451 1.00000 312 -0.6415 1.00000 313 -0.5987 1.00000 314 -0.5930 1.00000 315 -0.5777 1.00000 316 -0.5747 1.00000 317 -0.5325 1.00000 318 -0.5258 1.00000 319 -0.5211 1.00000 320 -0.4999 1.00000 321 -0.4646 1.00000 322 -0.4424 1.00000 323 -0.4283 1.00000 324 -0.4182 1.00000 325 -0.4008 1.00000 326 -0.3957 1.00000 327 -0.3918 1.00000 328 -0.3910 1.00000 329 -0.3698 1.00004 330 -0.3467 1.00050 331 -0.3430 1.00072 332 -0.3410 1.00086 333 -0.3379 1.00114 334 -0.3241 1.00358 335 -0.3154 1.00672 336 -0.2994 1.01717 337 -0.2242 0.68789 338 -0.2072 0.40635 339 -0.2039 0.35202 340 -0.1969 0.24570 341 -0.1464 -0.03408 342 -0.1408 -0.03026 343 -0.1382 -0.02805 344 -0.1352 -0.02528 345 -0.1298 -0.02032 346 -0.1251 -0.01633 347 -0.1059 -0.00500 348 -0.1033 -0.00415 349 0.0233 -0.00000 350 0.0490 -0.00000 351 0.0558 -0.00000 352 0.0915 -0.00000 353 0.0940 -0.00000 354 0.1170 -0.00000 355 0.1206 -0.00000 356 0.1299 -0.00000 357 0.3235 -0.00000 358 0.4377 -0.00000 359 0.4559 -0.00000 360 0.4571 -0.00000 361 0.5520 -0.00000 362 0.5792 -0.00000 363 0.6325 -0.00000 364 0.6372 -0.00000 365 0.6926 -0.00000 366 1.0153 -0.00000 367 1.3327 0.00000 368 1.3903 0.00000 369 1.4363 0.00000 370 1.5295 0.00000 371 1.6218 0.00000 372 1.6799 0.00000 373 1.7536 0.00000 374 1.7617 0.00000 375 1.7936 0.00000 376 1.8907 0.00000 377 2.0478 0.00000 378 2.0846 0.00000 379 2.1215 0.00000 380 2.2653 0.00000 381 2.3065 0.00000 382 2.7188 0.00000 383 2.7583 0.00000 384 2.7882 0.00000 385 2.8025 0.00000 386 2.8716 0.00000 387 3.0249 0.00000 388 3.1591 0.00000 389 3.3084 0.00000 390 3.3143 0.00000 391 3.3554 0.00000 392 3.3833 0.00000 393 3.7790 0.00000 394 3.8484 0.00000 395 3.9848 0.00000 396 3.9940 0.00000 397 4.0872 0.00000 398 4.0952 0.00000 399 4.1441 0.00000 400 4.2338 0.00000 401 4.2745 0.00000 402 4.8997 0.00000 403 5.0390 0.00000 404 5.0451 0.00000 405 5.2111 0.00000 406 5.2521 0.00000 407 5.3105 0.00000 408 5.3667 0.00000 409 5.4079 0.00000 410 5.4574 0.00000 411 5.4863 0.00000 412 5.5444 0.00000 413 5.6033 0.00000 414 5.7299 0.00000 415 5.7461 0.00000 416 5.7795 0.00000 417 5.8687 0.00000 418 5.9238 0.00000 419 5.9318 0.00000 420 5.9646 0.00000 421 5.9701 0.00000 422 5.9778 0.00000 423 5.9901 0.00000 424 6.0270 0.00000 425 6.0611 0.00000 426 6.0827 0.00000 427 6.1585 0.00000 428 6.2849 0.00000 429 6.4064 0.00000 430 6.4840 0.00000 431 6.4990 0.00000 432 6.6008 0.00000 433 6.6675 0.00000 434 6.7262 0.00000 435 6.7423 0.00000 436 6.7663 0.00000 437 6.7811 0.00000 438 6.8133 0.00000 439 6.8301 0.00000 440 6.8850 0.00000 441 6.9113 0.00000 442 6.9395 0.00000 443 6.9901 0.00000 444 7.0917 0.00000 445 7.1048 0.00000 446 7.1848 0.00000 447 7.2794 0.00000 448 7.3370 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -28.3947 1.00000 2 -23.7258 1.00000 3 -22.6798 1.00000 4 -20.9988 1.00000 5 -13.1763 1.00000 6 -10.3379 1.00000 7 -9.8542 1.00000 8 -9.5925 1.00000 9 -9.5738 1.00000 10 -8.9112 1.00000 11 -8.3012 1.00000 12 -8.2995 1.00000 13 -8.2442 1.00000 14 -7.8470 1.00000 15 -7.6076 1.00000 16 -7.4116 1.00000 17 -7.4089 1.00000 18 -7.2885 1.00000 19 -7.2788 1.00000 20 -7.1170 1.00000 21 -7.0817 1.00000 22 -7.0769 1.00000 23 -7.0731 1.00000 24 -7.0714 1.00000 25 -6.8954 1.00000 26 -6.8923 1.00000 27 -6.8360 1.00000 28 -6.7350 1.00000 29 -6.7339 1.00000 30 -6.7018 1.00000 31 -6.6702 1.00000 32 -6.6677 1.00000 33 -6.5819 1.00000 34 -6.5733 1.00000 35 -6.5372 1.00000 36 -6.4597 1.00000 37 -6.4523 1.00000 38 -6.4460 1.00000 39 -6.3496 1.00000 40 -6.3336 1.00000 41 -6.3328 1.00000 42 -6.3128 1.00000 43 -6.3082 1.00000 44 -6.2206 1.00000 45 -6.2041 1.00000 46 -6.1938 1.00000 47 -6.1684 1.00000 48 -6.1308 1.00000 49 -6.0916 1.00000 50 -6.0584 1.00000 51 -6.0247 1.00000 52 -6.0179 1.00000 53 -5.9979 1.00000 54 -5.9907 1.00000 55 -5.9855 1.00000 56 -5.9734 1.00000 57 -5.9519 1.00000 58 -5.9431 1.00000 59 -5.9295 1.00000 60 -5.9269 1.00000 61 -5.9228 1.00000 62 -5.9203 1.00000 63 -5.9181 1.00000 64 -5.8636 1.00000 65 -5.8397 1.00000 66 -5.8052 1.00000 67 -5.7684 1.00000 68 -5.7613 1.00000 69 -5.7369 1.00000 70 -5.6954 1.00000 71 -5.6639 1.00000 72 -5.6421 1.00000 73 -5.5926 1.00000 74 -5.5876 1.00000 75 -5.5862 1.00000 76 -5.5643 1.00000 77 -5.5019 1.00000 78 -5.4955 1.00000 79 -5.3881 1.00000 80 -5.3801 1.00000 81 -5.2774 1.00000 82 -5.2726 1.00000 83 -5.2252 1.00000 84 -5.2236 1.00000 85 -5.1773 1.00000 86 -5.1698 1.00000 87 -5.1525 1.00000 88 -5.0613 1.00000 89 -5.0576 1.00000 90 -5.0462 1.00000 91 -5.0425 1.00000 92 -4.9931 1.00000 93 -4.9884 1.00000 94 -4.9760 1.00000 95 -4.9703 1.00000 96 -4.9346 1.00000 97 -4.8778 1.00000 98 -4.8744 1.00000 99 -4.8173 1.00000 100 -4.8121 1.00000 101 -4.7657 1.00000 102 -4.7532 1.00000 103 -4.7309 1.00000 104 -4.7273 1.00000 105 -4.7251 1.00000 106 -4.7002 1.00000 107 -4.6941 1.00000 108 -4.6056 1.00000 109 -4.5966 1.00000 110 -4.5790 1.00000 111 -4.5689 1.00000 112 -4.5512 1.00000 113 -4.5405 1.00000 114 -4.4861 1.00000 115 -4.4826 1.00000 116 -4.4568 1.00000 117 -4.3672 1.00000 118 -4.3482 1.00000 119 -4.3371 1.00000 120 -4.3104 1.00000 121 -4.3038 1.00000 122 -4.2800 1.00000 123 -4.2317 1.00000 124 -4.2092 1.00000 125 -4.1534 1.00000 126 -4.1402 1.00000 127 -4.1336 1.00000 128 -4.1165 1.00000 129 -4.1100 1.00000 130 -4.0897 1.00000 131 -4.0616 1.00000 132 -4.0382 1.00000 133 -4.0306 1.00000 134 -4.0228 1.00000 135 -4.0126 1.00000 136 -4.0042 1.00000 137 -3.9708 1.00000 138 -3.9669 1.00000 139 -3.9553 1.00000 140 -3.9392 1.00000 141 -3.9133 1.00000 142 -3.9012 1.00000 143 -3.8890 1.00000 144 -3.8686 1.00000 145 -3.8380 1.00000 146 -3.8111 1.00000 147 -3.7454 1.00000 148 -3.7289 1.00000 149 -3.7242 1.00000 150 -3.7202 1.00000 151 -3.7141 1.00000 152 -3.7096 1.00000 153 -3.6869 1.00000 154 -3.6509 1.00000 155 -3.6389 1.00000 156 -3.6211 1.00000 157 -3.5999 1.00000 158 -3.5941 1.00000 159 -3.5821 1.00000 160 -3.5742 1.00000 161 -3.5569 1.00000 162 -3.5328 1.00000 163 -3.5243 1.00000 164 -3.5146 1.00000 165 -3.5074 1.00000 166 -3.4991 1.00000 167 -3.4886 1.00000 168 -3.4746 1.00000 169 -3.4698 1.00000 170 -3.4560 1.00000 171 -3.4059 1.00000 172 -3.3839 1.00000 173 -3.3782 1.00000 174 -3.3767 1.00000 175 -3.3742 1.00000 176 -3.3648 1.00000 177 -3.3392 1.00000 178 -3.3355 1.00000 179 -3.3265 1.00000 180 -3.3256 1.00000 181 -3.3131 1.00000 182 -3.2621 1.00000 183 -3.2440 1.00000 184 -3.2236 1.00000 185 -3.2123 1.00000 186 -3.2090 1.00000 187 -3.1974 1.00000 188 -3.1859 1.00000 189 -3.1811 1.00000 190 -3.1764 1.00000 191 -3.1676 1.00000 192 -3.1602 1.00000 193 -3.1516 1.00000 194 -3.1381 1.00000 195 -3.1300 1.00000 196 -3.1234 1.00000 197 -3.1117 1.00000 198 -3.0714 1.00000 199 -3.0531 1.00000 200 -2.9653 1.00000 201 -2.9531 1.00000 202 -2.9456 1.00000 203 -2.8754 1.00000 204 -2.8684 1.00000 205 -2.8658 1.00000 206 -2.8572 1.00000 207 -2.8526 1.00000 208 -2.8184 1.00000 209 -2.7525 1.00000 210 -2.7469 1.00000 211 -2.7428 1.00000 212 -2.7369 1.00000 213 -2.6909 1.00000 214 -2.5857 1.00000 215 -2.5746 1.00000 216 -2.5722 1.00000 217 -2.5692 1.00000 218 -2.5581 1.00000 219 -2.5168 1.00000 220 -2.4291 1.00000 221 -2.4036 1.00000 222 -2.4011 1.00000 223 -2.3976 1.00000 224 -2.3957 1.00000 225 -2.3936 1.00000 226 -2.3906 1.00000 227 -2.3865 1.00000 228 -2.3859 1.00000 229 -2.3802 1.00000 230 -2.3483 1.00000 231 -2.3404 1.00000 232 -2.3203 1.00000 233 -2.3008 1.00000 234 -2.2958 1.00000 235 -2.2764 1.00000 236 -2.2011 1.00000 237 -2.1961 1.00000 238 -2.1909 1.00000 239 -2.1846 1.00000 240 -2.1513 1.00000 241 -2.1252 1.00000 242 -2.1107 1.00000 243 -2.0319 1.00000 244 -2.0090 1.00000 245 -1.9986 1.00000 246 -1.9775 1.00000 247 -1.9484 1.00000 248 -1.9398 1.00000 249 -1.9127 1.00000 250 -1.9079 1.00000 251 -1.8277 1.00000 252 -1.8099 1.00000 253 -1.8042 1.00000 254 -1.7843 1.00000 255 -1.7315 1.00000 256 -1.7282 1.00000 257 -1.6832 1.00000 258 -1.6112 1.00000 259 -1.6069 1.00000 260 -1.5974 1.00000 261 -1.5862 1.00000 262 -1.5808 1.00000 263 -1.5665 1.00000 264 -1.5457 1.00000 265 -1.5344 1.00000 266 -1.4609 1.00000 267 -1.4292 1.00000 268 -1.4162 1.00000 269 -1.4142 1.00000 270 -1.4054 1.00000 271 -1.3949 1.00000 272 -1.3704 1.00000 273 -1.3506 1.00000 274 -1.3423 1.00000 275 -1.3248 1.00000 276 -1.3192 1.00000 277 -1.3149 1.00000 278 -1.3078 1.00000 279 -1.2998 1.00000 280 -1.2841 1.00000 281 -1.2821 1.00000 282 -1.2480 1.00000 283 -1.2323 1.00000 284 -1.2110 1.00000 285 -1.1885 1.00000 286 -1.1594 1.00000 287 -1.1462 1.00000 288 -1.1308 1.00000 289 -1.1224 1.00000 290 -1.0949 1.00000 291 -1.0665 1.00000 292 -1.0619 1.00000 293 -1.0478 1.00000 294 -1.0341 1.00000 295 -1.0145 1.00000 296 -0.9860 1.00000 297 -0.8905 1.00000 298 -0.8781 1.00000 299 -0.8462 1.00000 300 -0.8346 1.00000 301 -0.8277 1.00000 302 -0.7964 1.00000 303 -0.7788 1.00000 304 -0.7634 1.00000 305 -0.7384 1.00000 306 -0.7174 1.00000 307 -0.7151 1.00000 308 -0.6980 1.00000 309 -0.6878 1.00000 310 -0.6490 1.00000 311 -0.6436 1.00000 312 -0.6322 1.00000 313 -0.6042 1.00000 314 -0.5927 1.00000 315 -0.5777 1.00000 316 -0.5668 1.00000 317 -0.5330 1.00000 318 -0.5272 1.00000 319 -0.5170 1.00000 320 -0.5080 1.00000 321 -0.4650 1.00000 322 -0.4349 1.00000 323 -0.4282 1.00000 324 -0.4213 1.00000 325 -0.3972 1.00000 326 -0.3939 1.00000 327 -0.3916 1.00000 328 -0.3870 1.00000 329 -0.3715 1.00003 330 -0.3477 1.00046 331 -0.3436 1.00068 332 -0.3405 1.00090 333 -0.3385 1.00108 334 -0.3255 1.00323 335 -0.3121 1.00832 336 -0.2946 1.02137 337 -0.2243 0.68937 338 -0.2068 0.39915 339 -0.2032 0.34114 340 -0.1956 0.22742 341 -0.1468 -0.03424 342 -0.1408 -0.03022 343 -0.1380 -0.02786 344 -0.1356 -0.02565 345 -0.1316 -0.02199 346 -0.1255 -0.01664 347 -0.1058 -0.00495 348 -0.1031 -0.00407 349 0.0324 -0.00000 350 0.0432 -0.00000 351 0.0499 -0.00000 352 0.0929 -0.00000 353 0.0949 -0.00000 354 0.1175 -0.00000 355 0.1228 -0.00000 356 0.1303 -0.00000 357 0.3275 -0.00000 358 0.4387 -0.00000 359 0.4556 -0.00000 360 0.4566 -0.00000 361 0.5268 -0.00000 362 0.5939 -0.00000 363 0.6298 -0.00000 364 0.6494 -0.00000 365 0.6949 -0.00000 366 1.0097 -0.00000 367 1.3386 0.00000 368 1.3961 0.00000 369 1.4071 0.00000 370 1.5497 0.00000 371 1.6155 0.00000 372 1.7005 0.00000 373 1.7519 0.00000 374 1.7638 0.00000 375 1.7704 0.00000 376 1.9393 0.00000 377 2.0173 0.00000 378 2.0911 0.00000 379 2.1105 0.00000 380 2.2723 0.00000 381 2.2859 0.00000 382 2.7205 0.00000 383 2.7666 0.00000 384 2.7807 0.00000 385 2.8003 0.00000 386 2.8775 0.00000 387 3.0473 0.00000 388 3.1207 0.00000 389 3.3083 0.00000 390 3.3122 0.00000 391 3.3542 0.00000 392 3.3879 0.00000 393 3.7947 0.00000 394 3.8204 0.00000 395 3.9776 0.00000 396 4.0298 0.00000 397 4.0739 0.00000 398 4.1005 0.00000 399 4.1396 0.00000 400 4.2417 0.00000 401 4.2608 0.00000 402 4.9198 0.00000 403 5.0399 0.00000 404 5.0457 0.00000 405 5.2003 0.00000 406 5.2467 0.00000 407 5.3354 0.00000 408 5.3850 0.00000 409 5.4099 0.00000 410 5.4505 0.00000 411 5.4760 0.00000 412 5.5202 0.00000 413 5.6201 0.00000 414 5.7302 0.00000 415 5.7402 0.00000 416 5.7805 0.00000 417 5.8586 0.00000 418 5.9204 0.00000 419 5.9315 0.00000 420 5.9652 0.00000 421 5.9736 0.00000 422 5.9820 0.00000 423 5.9898 0.00000 424 6.0226 0.00000 425 6.0572 0.00000 426 6.0822 0.00000 427 6.1362 0.00000 428 6.3619 0.00000 429 6.4146 0.00000 430 6.4401 0.00000 431 6.4934 0.00000 432 6.5859 0.00000 433 6.6442 0.00000 434 6.7327 0.00000 435 6.7609 0.00000 436 6.7704 0.00000 437 6.7842 0.00000 438 6.8092 0.00000 439 6.8258 0.00000 440 6.9059 0.00000 441 6.9264 0.00000 442 6.9488 0.00000 443 6.9799 0.00000 444 7.0684 0.00000 445 7.1023 0.00000 446 7.1700 0.00000 447 7.2748 0.00000 448 7.3612 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -28.3947 1.00000 2 -23.7258 1.00000 3 -22.6798 1.00000 4 -20.9988 1.00000 5 -13.1763 1.00000 6 -10.3379 1.00000 7 -9.8541 1.00000 8 -9.5934 1.00000 9 -9.5730 1.00000 10 -8.9116 1.00000 11 -8.3006 1.00000 12 -8.2989 1.00000 13 -8.2443 1.00000 14 -7.8475 1.00000 15 -7.6065 1.00000 16 -7.4095 1.00000 17 -7.4082 1.00000 18 -7.2927 1.00000 19 -7.2773 1.00000 20 -7.1168 1.00000 21 -7.0846 1.00000 22 -7.0780 1.00000 23 -7.0764 1.00000 24 -7.0723 1.00000 25 -6.8926 1.00000 26 -6.8921 1.00000 27 -6.8358 1.00000 28 -6.7352 1.00000 29 -6.7340 1.00000 30 -6.6995 1.00000 31 -6.6681 1.00000 32 -6.6661 1.00000 33 -6.5837 1.00000 34 -6.5756 1.00000 35 -6.5372 1.00000 36 -6.4583 1.00000 37 -6.4525 1.00000 38 -6.4474 1.00000 39 -6.3452 1.00000 40 -6.3375 1.00000 41 -6.3340 1.00000 42 -6.3142 1.00000 43 -6.3107 1.00000 44 -6.2196 1.00000 45 -6.2066 1.00000 46 -6.1877 1.00000 47 -6.1546 1.00000 48 -6.1500 1.00000 49 -6.0899 1.00000 50 -6.0557 1.00000 51 -6.0215 1.00000 52 -6.0169 1.00000 53 -5.9957 1.00000 54 -5.9899 1.00000 55 -5.9865 1.00000 56 -5.9701 1.00000 57 -5.9517 1.00000 58 -5.9468 1.00000 59 -5.9286 1.00000 60 -5.9268 1.00000 61 -5.9210 1.00000 62 -5.9197 1.00000 63 -5.9183 1.00000 64 -5.8648 1.00000 65 -5.8428 1.00000 66 -5.8067 1.00000 67 -5.7696 1.00000 68 -5.7615 1.00000 69 -5.7336 1.00000 70 -5.6988 1.00000 71 -5.6644 1.00000 72 -5.6357 1.00000 73 -5.5921 1.00000 74 -5.5868 1.00000 75 -5.5852 1.00000 76 -5.5583 1.00000 77 -5.5042 1.00000 78 -5.4992 1.00000 79 -5.3866 1.00000 80 -5.3814 1.00000 81 -5.2800 1.00000 82 -5.2671 1.00000 83 -5.2264 1.00000 84 -5.2221 1.00000 85 -5.1734 1.00000 86 -5.1670 1.00000 87 -5.1601 1.00000 88 -5.0612 1.00000 89 -5.0569 1.00000 90 -5.0462 1.00000 91 -5.0380 1.00000 92 -4.9951 1.00000 93 -4.9922 1.00000 94 -4.9746 1.00000 95 -4.9690 1.00000 96 -4.9412 1.00000 97 -4.8781 1.00000 98 -4.8726 1.00000 99 -4.8162 1.00000 100 -4.8107 1.00000 101 -4.7634 1.00000 102 -4.7592 1.00000 103 -4.7334 1.00000 104 -4.7279 1.00000 105 -4.7220 1.00000 106 -4.7041 1.00000 107 -4.6989 1.00000 108 -4.6035 1.00000 109 -4.5985 1.00000 110 -4.5816 1.00000 111 -4.5716 1.00000 112 -4.5477 1.00000 113 -4.5354 1.00000 114 -4.4849 1.00000 115 -4.4804 1.00000 116 -4.4542 1.00000 117 -4.3792 1.00000 118 -4.3494 1.00000 119 -4.3440 1.00000 120 -4.3164 1.00000 121 -4.3001 1.00000 122 -4.2664 1.00000 123 -4.2232 1.00000 124 -4.2034 1.00000 125 -4.1476 1.00000 126 -4.1419 1.00000 127 -4.1287 1.00000 128 -4.1190 1.00000 129 -4.1070 1.00000 130 -4.0876 1.00000 131 -4.0700 1.00000 132 -4.0309 1.00000 133 -4.0258 1.00000 134 -4.0187 1.00000 135 -4.0140 1.00000 136 -4.0008 1.00000 137 -3.9689 1.00000 138 -3.9659 1.00000 139 -3.9590 1.00000 140 -3.9456 1.00000 141 -3.9170 1.00000 142 -3.9085 1.00000 143 -3.8937 1.00000 144 -3.8588 1.00000 145 -3.8453 1.00000 146 -3.8016 1.00000 147 -3.7398 1.00000 148 -3.7296 1.00000 149 -3.7208 1.00000 150 -3.7170 1.00000 151 -3.7155 1.00000 152 -3.7130 1.00000 153 -3.6848 1.00000 154 -3.6414 1.00000 155 -3.6376 1.00000 156 -3.6237 1.00000 157 -3.6048 1.00000 158 -3.6038 1.00000 159 -3.5950 1.00000 160 -3.5699 1.00000 161 -3.5573 1.00000 162 -3.5394 1.00000 163 -3.5266 1.00000 164 -3.5216 1.00000 165 -3.5093 1.00000 166 -3.5029 1.00000 167 -3.4980 1.00000 168 -3.4821 1.00000 169 -3.4712 1.00000 170 -3.4581 1.00000 171 -3.4074 1.00000 172 -3.3903 1.00000 173 -3.3855 1.00000 174 -3.3815 1.00000 175 -3.3727 1.00000 176 -3.3675 1.00000 177 -3.3479 1.00000 178 -3.3430 1.00000 179 -3.3298 1.00000 180 -3.3257 1.00000 181 -3.3169 1.00000 182 -3.2606 1.00000 183 -3.2449 1.00000 184 -3.2274 1.00000 185 -3.2108 1.00000 186 -3.2031 1.00000 187 -3.1965 1.00000 188 -3.1865 1.00000 189 -3.1777 1.00000 190 -3.1709 1.00000 191 -3.1623 1.00000 192 -3.1424 1.00000 193 -3.1388 1.00000 194 -3.1330 1.00000 195 -3.1289 1.00000 196 -3.1195 1.00000 197 -3.1120 1.00000 198 -3.0687 1.00000 199 -3.0509 1.00000 200 -2.9662 1.00000 201 -2.9569 1.00000 202 -2.9442 1.00000 203 -2.8781 1.00000 204 -2.8701 1.00000 205 -2.8667 1.00000 206 -2.8552 1.00000 207 -2.8534 1.00000 208 -2.8162 1.00000 209 -2.7570 1.00000 210 -2.7481 1.00000 211 -2.7442 1.00000 212 -2.7406 1.00000 213 -2.6909 1.00000 214 -2.5868 1.00000 215 -2.5750 1.00000 216 -2.5716 1.00000 217 -2.5699 1.00000 218 -2.5535 1.00000 219 -2.5155 1.00000 220 -2.4321 1.00000 221 -2.4059 1.00000 222 -2.4011 1.00000 223 -2.3971 1.00000 224 -2.3940 1.00000 225 -2.3906 1.00000 226 -2.3886 1.00000 227 -2.3871 1.00000 228 -2.3840 1.00000 229 -2.3794 1.00000 230 -2.3500 1.00000 231 -2.3394 1.00000 232 -2.3148 1.00000 233 -2.3000 1.00000 234 -2.2955 1.00000 235 -2.2747 1.00000 236 -2.1998 1.00000 237 -2.1958 1.00000 238 -2.1908 1.00000 239 -2.1852 1.00000 240 -2.1557 1.00000 241 -2.1194 1.00000 242 -2.1087 1.00000 243 -2.0311 1.00000 244 -2.0123 1.00000 245 -1.9974 1.00000 246 -1.9773 1.00000 247 -1.9364 1.00000 248 -1.9346 1.00000 249 -1.9236 1.00000 250 -1.9073 1.00000 251 -1.8282 1.00000 252 -1.8088 1.00000 253 -1.8057 1.00000 254 -1.7852 1.00000 255 -1.7302 1.00000 256 -1.7261 1.00000 257 -1.6746 1.00000 258 -1.6172 1.00000 259 -1.6129 1.00000 260 -1.6029 1.00000 261 -1.5901 1.00000 262 -1.5794 1.00000 263 -1.5657 1.00000 264 -1.5460 1.00000 265 -1.5342 1.00000 266 -1.4547 1.00000 267 -1.4242 1.00000 268 -1.4227 1.00000 269 -1.4135 1.00000 270 -1.4116 1.00000 271 -1.3963 1.00000 272 -1.3723 1.00000 273 -1.3447 1.00000 274 -1.3410 1.00000 275 -1.3251 1.00000 276 -1.3181 1.00000 277 -1.3161 1.00000 278 -1.3094 1.00000 279 -1.3012 1.00000 280 -1.2860 1.00000 281 -1.2803 1.00000 282 -1.2483 1.00000 283 -1.2317 1.00000 284 -1.2062 1.00000 285 -1.1886 1.00000 286 -1.1574 1.00000 287 -1.1466 1.00000 288 -1.1310 1.00000 289 -1.1223 1.00000 290 -1.0954 1.00000 291 -1.0651 1.00000 292 -1.0593 1.00000 293 -1.0455 1.00000 294 -1.0325 1.00000 295 -1.0166 1.00000 296 -0.9863 1.00000 297 -0.8880 1.00000 298 -0.8806 1.00000 299 -0.8452 1.00000 300 -0.8381 1.00000 301 -0.8298 1.00000 302 -0.7926 1.00000 303 -0.7786 1.00000 304 -0.7656 1.00000 305 -0.7324 1.00000 306 -0.7184 1.00000 307 -0.7167 1.00000 308 -0.7031 1.00000 309 -0.6952 1.00000 310 -0.6484 1.00000 311 -0.6436 1.00000 312 -0.6332 1.00000 313 -0.6046 1.00000 314 -0.5939 1.00000 315 -0.5778 1.00000 316 -0.5732 1.00000 317 -0.5323 1.00000 318 -0.5255 1.00000 319 -0.5195 1.00000 320 -0.5073 1.00000 321 -0.4659 1.00000 322 -0.4370 1.00000 323 -0.4264 1.00000 324 -0.4171 1.00000 325 -0.3990 1.00000 326 -0.3957 1.00000 327 -0.3892 1.00000 328 -0.3885 1.00000 329 -0.3757 1.00002 330 -0.3483 1.00043 331 -0.3411 1.00086 332 -0.3402 1.00093 333 -0.3355 1.00141 334 -0.3261 1.00308 335 -0.3092 1.00999 336 -0.2944 1.02152 337 -0.2165 0.56316 338 -0.2039 0.35276 339 -0.2002 0.29466 340 -0.1895 0.14968 341 -0.1425 -0.03159 342 -0.1378 -0.02767 343 -0.1351 -0.02526 344 -0.1314 -0.02180 345 -0.1273 -0.01817 346 -0.1234 -0.01494 347 -0.1042 -0.00441 348 -0.1032 -0.00412 349 0.0333 -0.00000 350 0.0487 -0.00000 351 0.0621 -0.00000 352 0.0848 -0.00000 353 0.0876 -0.00000 354 0.1131 -0.00000 355 0.1155 -0.00000 356 0.1296 -0.00000 357 0.3207 -0.00000 358 0.4445 -0.00000 359 0.4550 -0.00000 360 0.4569 -0.00000 361 0.5173 -0.00000 362 0.5956 -0.00000 363 0.6289 -0.00000 364 0.6458 -0.00000 365 0.6918 -0.00000 366 1.0145 -0.00000 367 1.3356 0.00000 368 1.3964 0.00000 369 1.4063 0.00000 370 1.5474 0.00000 371 1.6311 0.00000 372 1.7046 0.00000 373 1.7552 0.00000 374 1.7634 0.00000 375 1.7712 0.00000 376 1.9430 0.00000 377 2.0151 0.00000 378 2.0873 0.00000 379 2.0996 0.00000 380 2.2682 0.00000 381 2.2800 0.00000 382 2.7280 0.00000 383 2.7674 0.00000 384 2.7780 0.00000 385 2.8041 0.00000 386 2.8594 0.00000 387 3.0441 0.00000 388 3.1248 0.00000 389 3.3097 0.00000 390 3.3137 0.00000 391 3.3575 0.00000 392 3.3782 0.00000 393 3.7955 0.00000 394 3.8170 0.00000 395 3.9708 0.00000 396 4.0196 0.00000 397 4.0838 0.00000 398 4.0963 0.00000 399 4.1226 0.00000 400 4.2512 0.00000 401 4.2653 0.00000 402 4.9027 0.00000 403 5.0404 0.00000 404 5.0470 0.00000 405 5.1881 0.00000 406 5.2421 0.00000 407 5.3225 0.00000 408 5.3923 0.00000 409 5.4132 0.00000 410 5.4425 0.00000 411 5.4779 0.00000 412 5.5467 0.00000 413 5.6332 0.00000 414 5.7396 0.00000 415 5.7549 0.00000 416 5.8332 0.00000 417 5.8613 0.00000 418 5.9157 0.00000 419 5.9315 0.00000 420 5.9663 0.00000 421 5.9682 0.00000 422 5.9821 0.00000 423 5.9880 0.00000 424 5.9982 0.00000 425 6.0599 0.00000 426 6.0855 0.00000 427 6.1032 0.00000 428 6.3138 0.00000 429 6.4187 0.00000 430 6.4538 0.00000 431 6.5071 0.00000 432 6.6061 0.00000 433 6.6844 0.00000 434 6.7133 0.00000 435 6.7497 0.00000 436 6.7823 0.00000 437 6.7923 0.00000 438 6.8042 0.00000 439 6.8349 0.00000 440 6.8819 0.00000 441 6.9185 0.00000 442 6.9401 0.00000 443 6.9484 0.00000 444 7.0045 0.00000 445 7.0725 0.00000 446 7.1306 0.00000 447 7.2344 0.00000 448 7.3413 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -28.3947 1.00000 2 -23.7259 1.00000 3 -22.6799 1.00000 4 -20.9988 1.00000 5 -13.1763 1.00000 6 -10.3380 1.00000 7 -9.8540 1.00000 8 -9.5758 1.00000 9 -9.1322 1.00000 10 -9.1289 1.00000 11 -9.1170 1.00000 12 -7.8562 1.00000 13 -7.8019 1.00000 14 -7.7968 1.00000 15 -7.7890 1.00000 16 -7.4288 1.00000 17 -7.4275 1.00000 18 -7.4250 1.00000 19 -7.2794 1.00000 20 -6.9604 1.00000 21 -6.9563 1.00000 22 -6.9533 1.00000 23 -6.9526 1.00000 24 -6.9455 1.00000 25 -6.9421 1.00000 26 -6.6801 1.00000 27 -6.6799 1.00000 28 -6.6785 1.00000 29 -6.6668 1.00000 30 -6.6522 1.00000 31 -6.6416 1.00000 32 -6.5976 1.00000 33 -6.5937 1.00000 34 -6.5919 1.00000 35 -6.5873 1.00000 36 -6.5840 1.00000 37 -6.5812 1.00000 38 -6.4733 1.00000 39 -6.4587 1.00000 40 -6.4553 1.00000 41 -6.4470 1.00000 42 -6.4413 1.00000 43 -6.4368 1.00000 44 -6.3949 1.00000 45 -6.3901 1.00000 46 -6.3838 1.00000 47 -6.1602 1.00000 48 -6.1495 1.00000 49 -6.1467 1.00000 50 -6.1408 1.00000 51 -6.1363 1.00000 52 -6.1328 1.00000 53 -6.0700 1.00000 54 -6.0168 1.00000 55 -6.0148 1.00000 56 -6.0112 1.00000 57 -5.9620 1.00000 58 -5.9597 1.00000 59 -5.9577 1.00000 60 -5.9567 1.00000 61 -5.9548 1.00000 62 -5.8716 1.00000 63 -5.7682 1.00000 64 -5.6773 1.00000 65 -5.6614 1.00000 66 -5.6527 1.00000 67 -5.6509 1.00000 68 -5.6484 1.00000 69 -5.6429 1.00000 70 -5.6393 1.00000 71 -5.6243 1.00000 72 -5.6166 1.00000 73 -5.5999 1.00000 74 -5.5969 1.00000 75 -5.5653 1.00000 76 -5.5232 1.00000 77 -5.5208 1.00000 78 -5.5082 1.00000 79 -5.4891 1.00000 80 -5.4868 1.00000 81 -5.4795 1.00000 82 -5.3905 1.00000 83 -5.3822 1.00000 84 -5.3646 1.00000 85 -5.1755 1.00000 86 -5.1701 1.00000 87 -5.1647 1.00000 88 -5.0519 1.00000 89 -5.0475 1.00000 90 -5.0424 1.00000 91 -5.0402 1.00000 92 -5.0380 1.00000 93 -5.0358 1.00000 94 -5.0323 1.00000 95 -5.0228 1.00000 96 -5.0149 1.00000 97 -5.0066 1.00000 98 -4.9617 1.00000 99 -4.8800 1.00000 100 -4.8785 1.00000 101 -4.8765 1.00000 102 -4.7916 1.00000 103 -4.7003 1.00000 104 -4.6924 1.00000 105 -4.6883 1.00000 106 -4.6742 1.00000 107 -4.6686 1.00000 108 -4.6593 1.00000 109 -4.6554 1.00000 110 -4.5261 1.00000 111 -4.5234 1.00000 112 -4.5211 1.00000 113 -4.4596 1.00000 114 -4.4087 1.00000 115 -4.4017 1.00000 116 -4.3544 1.00000 117 -4.3080 1.00000 118 -4.3039 1.00000 119 -4.3009 1.00000 120 -4.2994 1.00000 121 -4.2938 1.00000 122 -4.2908 1.00000 123 -4.2897 1.00000 124 -4.2829 1.00000 125 -4.2814 1.00000 126 -4.2786 1.00000 127 -4.2757 1.00000 128 -4.1912 1.00000 129 -4.0894 1.00000 130 -3.9945 1.00000 131 -3.9899 1.00000 132 -3.9866 1.00000 133 -3.9790 1.00000 134 -3.9724 1.00000 135 -3.9657 1.00000 136 -3.9588 1.00000 137 -3.9548 1.00000 138 -3.9311 1.00000 139 -3.8987 1.00000 140 -3.8743 1.00000 141 -3.8262 1.00000 142 -3.8249 1.00000 143 -3.8113 1.00000 144 -3.8097 1.00000 145 -3.8077 1.00000 146 -3.7999 1.00000 147 -3.7370 1.00000 148 -3.7265 1.00000 149 -3.7220 1.00000 150 -3.7210 1.00000 151 -3.7197 1.00000 152 -3.7186 1.00000 153 -3.7150 1.00000 154 -3.6981 1.00000 155 -3.6945 1.00000 156 -3.6631 1.00000 157 -3.6477 1.00000 158 -3.6436 1.00000 159 -3.6389 1.00000 160 -3.6286 1.00000 161 -3.6046 1.00000 162 -3.5794 1.00000 163 -3.5703 1.00000 164 -3.5543 1.00000 165 -3.5160 1.00000 166 -3.4956 1.00000 167 -3.4860 1.00000 168 -3.4651 1.00000 169 -3.4347 1.00000 170 -3.4322 1.00000 171 -3.4297 1.00000 172 -3.4266 1.00000 173 -3.4249 1.00000 174 -3.4204 1.00000 175 -3.4173 1.00000 176 -3.4161 1.00000 177 -3.4056 1.00000 178 -3.3946 1.00000 179 -3.3865 1.00000 180 -3.3741 1.00000 181 -3.3386 1.00000 182 -3.3368 1.00000 183 -3.3330 1.00000 184 -3.2832 1.00000 185 -3.2782 1.00000 186 -3.2678 1.00000 187 -3.2583 1.00000 188 -3.2507 1.00000 189 -3.2431 1.00000 190 -3.2045 1.00000 191 -3.1591 1.00000 192 -3.1331 1.00000 193 -3.1063 1.00000 194 -3.0971 1.00000 195 -3.0936 1.00000 196 -3.0812 1.00000 197 -3.0007 1.00000 198 -2.9953 1.00000 199 -2.9899 1.00000 200 -2.9888 1.00000 201 -2.9785 1.00000 202 -2.9552 1.00000 203 -2.9255 1.00000 204 -2.9187 1.00000 205 -2.8667 1.00000 206 -2.8438 1.00000 207 -2.8270 1.00000 208 -2.8240 1.00000 209 -2.7274 1.00000 210 -2.6900 1.00000 211 -2.6812 1.00000 212 -2.4469 1.00000 213 -2.4416 1.00000 214 -2.4321 1.00000 215 -2.3924 1.00000 216 -2.3682 1.00000 217 -2.3639 1.00000 218 -2.3623 1.00000 219 -2.3579 1.00000 220 -2.3539 1.00000 221 -2.3313 1.00000 222 -2.3232 1.00000 223 -2.3094 1.00000 224 -2.2883 1.00000 225 -2.2574 1.00000 226 -2.2559 1.00000 227 -2.2410 1.00000 228 -2.2246 1.00000 229 -2.2138 1.00000 230 -2.2048 1.00000 231 -2.2018 1.00000 232 -2.1975 1.00000 233 -2.1820 1.00000 234 -2.1705 1.00000 235 -2.1614 1.00000 236 -2.1603 1.00000 237 -2.1064 1.00000 238 -2.0816 1.00000 239 -2.0747 1.00000 240 -2.0681 1.00000 241 -2.0652 1.00000 242 -2.0632 1.00000 243 -2.0566 1.00000 244 -2.0407 1.00000 245 -1.9831 1.00000 246 -1.9405 1.00000 247 -1.9347 1.00000 248 -1.9258 1.00000 249 -1.9243 1.00000 250 -1.9196 1.00000 251 -1.8962 1.00000 252 -1.8911 1.00000 253 -1.8813 1.00000 254 -1.8715 1.00000 255 -1.8509 1.00000 256 -1.8281 1.00000 257 -1.8245 1.00000 258 -1.8218 1.00000 259 -1.7551 1.00000 260 -1.6307 1.00000 261 -1.5840 1.00000 262 -1.5380 1.00000 263 -1.4754 1.00000 264 -1.4672 1.00000 265 -1.4585 1.00000 266 -1.4250 1.00000 267 -1.4163 1.00000 268 -1.4142 1.00000 269 -1.4116 1.00000 270 -1.4073 1.00000 271 -1.3864 1.00000 272 -1.3330 1.00000 273 -1.3156 1.00000 274 -1.2886 1.00000 275 -1.2579 1.00000 276 -1.2016 1.00000 277 -1.1982 1.00000 278 -1.1957 1.00000 279 -1.1937 1.00000 280 -1.1896 1.00000 281 -1.1881 1.00000 282 -1.1826 1.00000 283 -1.1490 1.00000 284 -1.1013 1.00000 285 -1.0770 1.00000 286 -1.0702 1.00000 287 -1.0500 1.00000 288 -1.0479 1.00000 289 -1.0449 1.00000 290 -1.0373 1.00000 291 -1.0239 1.00000 292 -1.0207 1.00000 293 -1.0170 1.00000 294 -1.0105 1.00000 295 -0.9990 1.00000 296 -0.9942 1.00000 297 -0.9888 1.00000 298 -0.9818 1.00000 299 -0.9621 1.00000 300 -0.9367 1.00000 301 -0.8808 1.00000 302 -0.8374 1.00000 303 -0.7460 1.00000 304 -0.7430 1.00000 305 -0.7409 1.00000 306 -0.7348 1.00000 307 -0.7236 1.00000 308 -0.7195 1.00000 309 -0.7056 1.00000 310 -0.6783 1.00000 311 -0.6282 1.00000 312 -0.6251 1.00000 313 -0.6220 1.00000 314 -0.5443 1.00000 315 -0.5421 1.00000 316 -0.5402 1.00000 317 -0.5378 1.00000 318 -0.5258 1.00000 319 -0.5153 1.00000 320 -0.5123 1.00000 321 -0.5060 1.00000 322 -0.4978 1.00000 323 -0.4504 1.00000 324 -0.4423 1.00000 325 -0.4408 1.00000 326 -0.4363 1.00000 327 -0.4345 1.00000 328 -0.4328 1.00000 329 -0.4076 1.00000 330 -0.4048 1.00000 331 -0.4006 1.00000 332 -0.3951 1.00000 333 -0.3934 1.00000 334 -0.3910 1.00000 335 -0.3778 1.00002 336 -0.3746 1.00002 337 -0.3724 1.00003 338 -0.3674 1.00006 339 -0.3546 1.00023 340 -0.3447 1.00061 341 -0.3310 1.00208 342 -0.3221 1.00417 343 -0.2440 0.93120 344 -0.1030 -0.00406 345 -0.0991 -0.00299 346 -0.0940 -0.00199 347 -0.0914 -0.00159 348 -0.0905 -0.00148 349 -0.0819 -0.00068 350 -0.0484 -0.00002 351 -0.0456 -0.00001 352 -0.0431 -0.00001 353 0.2265 -0.00000 354 0.2324 -0.00000 355 0.2356 -0.00000 356 0.2423 -0.00000 357 0.2432 -0.00000 358 0.2483 -0.00000 359 0.4520 -0.00000 360 0.4599 -0.00000 361 0.4664 -0.00000 362 0.4702 -0.00000 363 0.4740 -0.00000 364 0.4746 -0.00000 365 0.5352 -0.00000 366 0.5973 -0.00000 367 0.6420 -0.00000 368 0.8417 -0.00000 369 1.0177 -0.00000 370 1.0922 -0.00000 371 1.2973 0.00000 372 1.5140 0.00000 373 1.5280 0.00000 374 1.5333 0.00000 375 1.5428 0.00000 376 1.6064 0.00000 377 1.7460 0.00000 378 2.5615 0.00000 379 2.6065 0.00000 380 2.6357 0.00000 381 2.6999 0.00000 382 2.7243 0.00000 383 2.7836 0.00000 384 2.9667 0.00000 385 3.0821 0.00000 386 3.0882 0.00000 387 3.0999 0.00000 388 3.5540 0.00000 389 3.5579 0.00000 390 3.5662 0.00000 391 3.7792 0.00000 392 3.8074 0.00000 393 3.8195 0.00000 394 3.8313 0.00000 395 3.8497 0.00000 396 3.9082 0.00000 397 4.0313 0.00000 398 4.0354 0.00000 399 4.0620 0.00000 400 4.4342 0.00000 401 4.4379 0.00000 402 4.4556 0.00000 403 4.6795 0.00000 404 4.7333 0.00000 405 4.7388 0.00000 406 4.9760 0.00000 407 5.2256 0.00000 408 5.2856 0.00000 409 5.3449 0.00000 410 5.4409 0.00000 411 5.4755 0.00000 412 5.5444 0.00000 413 5.6153 0.00000 414 5.7548 0.00000 415 5.7659 0.00000 416 5.7841 0.00000 417 5.8241 0.00000 418 5.8645 0.00000 419 5.8914 0.00000 420 5.9893 0.00000 421 6.0316 0.00000 422 6.0620 0.00000 423 6.1751 0.00000 424 6.2338 0.00000 425 6.3152 0.00000 426 6.3806 0.00000 427 6.4082 0.00000 428 6.4498 0.00000 429 6.4611 0.00000 430 6.4861 0.00000 431 6.5041 0.00000 432 6.5396 0.00000 433 6.5763 0.00000 434 6.6158 0.00000 435 6.6310 0.00000 436 6.6507 0.00000 437 6.7280 0.00000 438 6.7963 0.00000 439 6.9478 0.00000 440 6.9895 0.00000 441 7.0124 0.00000 442 7.1222 0.00000 443 7.2790 0.00000 444 7.2936 0.00000 445 7.3712 0.00000 446 7.4618 0.00000 447 7.5348 0.00000 448 7.6200 0.00000 Fermi energy: -0.2127597921 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3947 1.00000 2 -23.7259 1.00000 3 -22.6798 1.00000 4 -20.9989 1.00000 5 -13.1763 1.00000 6 -10.3379 1.00000 7 -9.8573 1.00000 8 -9.8315 1.00000 9 -9.5755 1.00000 10 -8.4835 1.00000 11 -8.0024 1.00000 12 -7.9997 1.00000 13 -7.9989 1.00000 14 -7.9910 1.00000 15 -7.9892 1.00000 16 -7.9841 1.00000 17 -7.8458 1.00000 18 -7.3729 1.00000 19 -7.3223 1.00000 20 -7.2573 1.00000 21 -7.0661 1.00000 22 -7.0632 1.00000 23 -7.0624 1.00000 24 -6.9361 1.00000 25 -6.9213 1.00000 26 -6.9200 1.00000 27 -6.9176 1.00000 28 -6.9164 1.00000 29 -6.9141 1.00000 30 -6.9117 1.00000 31 -6.9106 1.00000 32 -6.9096 1.00000 33 -6.4636 1.00000 34 -6.4585 1.00000 35 -6.4576 1.00000 36 -6.2565 1.00000 37 -6.1706 1.00000 38 -6.1697 1.00000 39 -6.1638 1.00000 40 -6.1548 1.00000 41 -6.1511 1.00000 42 -6.1494 1.00000 43 -6.1485 1.00000 44 -6.1477 1.00000 45 -6.1469 1.00000 46 -6.1454 1.00000 47 -6.1439 1.00000 48 -6.1429 1.00000 49 -6.1416 1.00000 50 -6.1401 1.00000 51 -6.0801 1.00000 52 -6.0567 1.00000 53 -6.0529 1.00000 54 -6.0168 1.00000 55 -6.0081 1.00000 56 -5.9990 1.00000 57 -5.9975 1.00000 58 -5.9957 1.00000 59 -5.9907 1.00000 60 -5.9492 1.00000 61 -5.8257 1.00000 62 -5.7931 1.00000 63 -5.7904 1.00000 64 -5.7893 1.00000 65 -5.7838 1.00000 66 -5.7473 1.00000 67 -5.6934 1.00000 68 -5.6702 1.00000 69 -5.6695 1.00000 70 -5.6685 1.00000 71 -5.6635 1.00000 72 -5.6629 1.00000 73 -5.6212 1.00000 74 -5.3268 1.00000 75 -5.3243 1.00000 76 -5.3222 1.00000 77 -5.3204 1.00000 78 -5.3188 1.00000 79 -5.3168 1.00000 80 -5.2466 1.00000 81 -5.2408 1.00000 82 -5.2302 1.00000 83 -5.1735 1.00000 84 -5.1721 1.00000 85 -5.1711 1.00000 86 -5.1710 1.00000 87 -5.1689 1.00000 88 -5.1523 1.00000 89 -5.1308 1.00000 90 -5.1290 1.00000 91 -5.1233 1.00000 92 -5.1215 1.00000 93 -5.1198 1.00000 94 -5.1140 1.00000 95 -4.7491 1.00000 96 -4.7351 1.00000 97 -4.7282 1.00000 98 -4.7226 1.00000 99 -4.7205 1.00000 100 -4.7165 1.00000 101 -4.6685 1.00000 102 -4.6625 1.00000 103 -4.6561 1.00000 104 -4.6552 1.00000 105 -4.6551 1.00000 106 -4.6544 1.00000 107 -4.6534 1.00000 108 -4.6527 1.00000 109 -4.6516 1.00000 110 -4.6469 1.00000 111 -4.6432 1.00000 112 -4.6401 1.00000 113 -4.5244 1.00000 114 -4.5101 1.00000 115 -4.5075 1.00000 116 -4.5050 1.00000 117 -4.5045 1.00000 118 -4.5013 1.00000 119 -4.3625 1.00000 120 -4.2394 1.00000 121 -4.2271 1.00000 122 -4.2245 1.00000 123 -4.2182 1.00000 124 -4.2175 1.00000 125 -4.2094 1.00000 126 -4.2092 1.00000 127 -4.2084 1.00000 128 -4.1495 1.00000 129 -4.1262 1.00000 130 -4.1198 1.00000 131 -4.1115 1.00000 132 -4.0823 1.00000 133 -4.0775 1.00000 134 -4.0572 1.00000 135 -4.0550 1.00000 136 -4.0526 1.00000 137 -4.0509 1.00000 138 -4.0458 1.00000 139 -3.9875 1.00000 140 -3.9070 1.00000 141 -3.9053 1.00000 142 -3.9019 1.00000 143 -3.9013 1.00000 144 -3.8958 1.00000 145 -3.8941 1.00000 146 -3.8938 1.00000 147 -3.8882 1.00000 148 -3.8581 1.00000 149 -3.7792 1.00000 150 -3.7774 1.00000 151 -3.6840 1.00000 152 -3.6822 1.00000 153 -3.6813 1.00000 154 -3.6773 1.00000 155 -3.6681 1.00000 156 -3.6655 1.00000 157 -3.5973 1.00000 158 -3.5903 1.00000 159 -3.5882 1.00000 160 -3.5739 1.00000 161 -3.4273 1.00000 162 -3.4257 1.00000 163 -3.4252 1.00000 164 -3.4226 1.00000 165 -3.4176 1.00000 166 -3.4138 1.00000 167 -3.3409 1.00000 168 -3.3397 1.00000 169 -3.3301 1.00000 170 -3.3255 1.00000 171 -3.3210 1.00000 172 -3.3180 1.00000 173 -3.3150 1.00000 174 -3.2944 1.00000 175 -3.2647 1.00000 176 -3.2484 1.00000 177 -3.2432 1.00000 178 -3.2400 1.00000 179 -3.2362 1.00000 180 -3.2337 1.00000 181 -3.2332 1.00000 182 -3.2315 1.00000 183 -3.2306 1.00000 184 -3.2255 1.00000 185 -3.2247 1.00000 186 -3.2227 1.00000 187 -3.2184 1.00000 188 -3.2161 1.00000 189 -3.2147 1.00000 190 -3.2117 1.00000 191 -3.2106 1.00000 192 -3.2093 1.00000 193 -3.2065 1.00000 194 -3.1582 1.00000 195 -3.1180 1.00000 196 -3.0904 1.00000 197 -3.0833 1.00000 198 -3.0817 1.00000 199 -3.0766 1.00000 200 -3.0674 1.00000 201 -3.0331 1.00000 202 -3.0269 1.00000 203 -3.0228 1.00000 204 -3.0192 1.00000 205 -3.0118 1.00000 206 -3.0112 1.00000 207 -2.9652 1.00000 208 -2.9373 1.00000 209 -2.9311 1.00000 210 -2.9288 1.00000 211 -2.9178 1.00000 212 -2.9033 1.00000 213 -2.9009 1.00000 214 -2.8979 1.00000 215 -2.8868 1.00000 216 -2.6416 1.00000 217 -2.5307 1.00000 218 -2.5296 1.00000 219 -2.5273 1.00000 220 -2.5258 1.00000 221 -2.5234 1.00000 222 -2.5227 1.00000 223 -2.4554 1.00000 224 -2.4544 1.00000 225 -2.4517 1.00000 226 -2.4482 1.00000 227 -2.4476 1.00000 228 -2.4419 1.00000 229 -2.4248 1.00000 230 -2.4219 1.00000 231 -2.4207 1.00000 232 -2.3380 1.00000 233 -2.3240 1.00000 234 -2.3083 1.00000 235 -2.2610 1.00000 236 -2.2584 1.00000 237 -2.2566 1.00000 238 -2.2552 1.00000 239 -2.2528 1.00000 240 -2.2517 1.00000 241 -2.2012 1.00000 242 -2.1589 1.00000 243 -2.1495 1.00000 244 -2.1475 1.00000 245 -2.1408 1.00000 246 -2.0354 1.00000 247 -1.8867 1.00000 248 -1.8745 1.00000 249 -1.8727 1.00000 250 -1.8644 1.00000 251 -1.8627 1.00000 252 -1.8620 1.00000 253 -1.8088 1.00000 254 -1.7889 1.00000 255 -1.7757 1.00000 256 -1.7732 1.00000 257 -1.7663 1.00000 258 -1.7658 1.00000 259 -1.7622 1.00000 260 -1.7576 1.00000 261 -1.7300 1.00000 262 -1.7278 1.00000 263 -1.7267 1.00000 264 -1.7226 1.00000 265 -1.7189 1.00000 266 -1.6979 1.00000 267 -1.6270 1.00000 268 -1.5793 1.00000 269 -1.5641 1.00000 270 -1.5616 1.00000 271 -1.5514 1.00000 272 -1.5468 1.00000 273 -1.5429 1.00000 274 -1.5023 1.00000 275 -1.4822 1.00000 276 -1.4784 1.00000 277 -1.4735 1.00000 278 -1.4444 1.00000 279 -1.4338 1.00000 280 -1.4308 1.00000 281 -1.4274 1.00000 282 -1.4265 1.00000 283 -1.4236 1.00000 284 -1.4197 1.00000 285 -1.4056 1.00000 286 -1.3021 1.00000 287 -1.2855 1.00000 288 -1.2814 1.00000 289 -1.2792 1.00000 290 -1.2739 1.00000 291 -1.2708 1.00000 292 -1.2612 1.00000 293 -1.1642 1.00000 294 -1.1589 1.00000 295 -1.1521 1.00000 296 -1.0861 1.00000 297 -0.9820 1.00000 298 -0.9687 1.00000 299 -0.9221 1.00000 300 -0.7554 1.00000 301 -0.7523 1.00000 302 -0.7499 1.00000 303 -0.7437 1.00000 304 -0.7416 1.00000 305 -0.7384 1.00000 306 -0.7295 1.00000 307 -0.6893 1.00000 308 -0.6889 1.00000 309 -0.5736 1.00000 310 -0.5556 1.00000 311 -0.5496 1.00000 312 -0.5457 1.00000 313 -0.5406 1.00000 314 -0.5201 1.00000 315 -0.4470 1.00000 316 -0.4444 1.00000 317 -0.4273 1.00000 318 -0.3759 1.00002 319 -0.3463 1.00052 320 -0.3429 1.00072 321 -0.3372 1.00121 322 -0.2387 0.87977 323 -0.2271 0.73178 324 -0.1777 0.04003 325 -0.1747 0.02072 326 -0.1726 0.00902 327 -0.1707 0.00023 328 -0.1684 -0.00896 329 -0.1680 -0.01048 330 -0.1663 -0.01628 331 -0.1651 -0.01955 332 -0.1633 -0.02391 333 -0.1606 -0.02910 334 -0.1585 -0.03185 335 -0.1570 -0.03333 336 -0.1218 -0.01374 337 -0.1211 -0.01320 338 -0.1174 -0.01064 339 0.0069 -0.00000 340 0.0536 -0.00000 341 0.0566 -0.00000 342 0.0588 -0.00000 343 0.0589 -0.00000 344 0.0597 -0.00000 345 0.0652 -0.00000 346 0.0696 -0.00000 347 0.0825 -0.00000 348 0.0845 -0.00000 349 0.0886 -0.00000 350 0.0914 -0.00000 351 0.0931 -0.00000 352 0.0948 -0.00000 353 0.1584 -0.00000 354 0.3521 -0.00000 355 0.3527 -0.00000 356 0.3530 -0.00000 357 0.3926 -0.00000 358 0.3955 -0.00000 359 0.3970 -0.00000 360 0.4305 -0.00000 361 0.6930 -0.00000 362 0.7281 -0.00000 363 0.7774 -0.00000 364 1.2207 0.00000 365 1.8443 0.00000 366 1.8456 0.00000 367 1.8463 0.00000 368 1.8470 0.00000 369 1.8477 0.00000 370 1.8502 0.00000 371 2.1228 0.00000 372 2.1713 0.00000 373 2.1759 0.00000 374 2.1806 0.00000 375 2.1893 0.00000 376 2.1932 0.00000 377 2.2071 0.00000 378 2.2754 0.00000 379 2.3296 0.00000 380 2.3710 0.00000 381 2.3743 0.00000 382 2.3825 0.00000 383 2.3859 0.00000 384 2.4393 0.00000 385 2.4566 0.00000 386 2.5183 0.00000 387 2.5204 0.00000 388 2.5319 0.00000 389 2.7928 0.00000 390 2.8651 0.00000 391 2.8664 0.00000 392 2.9095 0.00000 393 3.4808 0.00000 394 3.4996 0.00000 395 3.5051 0.00000 396 3.5212 0.00000 397 3.5530 0.00000 398 3.5854 0.00000 399 4.3803 0.00000 400 4.4454 0.00000 401 4.4732 0.00000 402 4.5015 0.00000 403 4.5764 0.00000 404 4.6598 0.00000 405 4.9108 0.00000 406 5.2571 0.00000 407 5.2825 0.00000 408 5.3230 0.00000 409 5.3647 0.00000 410 5.3849 0.00000 411 5.4028 0.00000 412 5.4362 0.00000 413 5.4848 0.00000 414 5.7464 0.00000 415 5.7832 0.00000 416 5.8125 0.00000 417 5.8476 0.00000 418 5.9009 0.00000 419 5.9054 0.00000 420 5.9234 0.00000 421 6.0154 0.00000 422 6.0827 0.00000 423 6.2020 0.00000 424 6.3334 0.00000 425 6.3520 0.00000 426 6.3743 0.00000 427 6.4077 0.00000 428 6.4214 0.00000 429 6.4993 0.00000 430 6.7055 0.00000 431 6.7579 0.00000 432 6.7799 0.00000 433 6.8393 0.00000 434 6.8651 0.00000 435 6.8914 0.00000 436 6.9321 0.00000 437 7.1175 0.00000 438 7.1602 0.00000 439 7.1725 0.00000 440 7.2374 0.00000 441 7.3028 0.00000 442 7.3502 0.00000 443 7.3976 0.00000 444 7.4255 0.00000 445 7.4429 0.00000 446 7.4713 0.00000 447 7.5002 0.00000 448 7.5475 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -28.3947 1.00000 2 -23.7258 1.00000 3 -22.6798 1.00000 4 -20.9988 1.00000 5 -13.1762 1.00000 6 -10.3379 1.00000 7 -9.8540 1.00000 8 -9.5934 1.00000 9 -9.5730 1.00000 10 -8.9111 1.00000 11 -8.3008 1.00000 12 -8.3001 1.00000 13 -8.2441 1.00000 14 -7.8470 1.00000 15 -7.6075 1.00000 16 -7.4113 1.00000 17 -7.4085 1.00000 18 -7.2924 1.00000 19 -7.2766 1.00000 20 -7.1173 1.00000 21 -7.0806 1.00000 22 -7.0764 1.00000 23 -7.0743 1.00000 24 -7.0708 1.00000 25 -6.8954 1.00000 26 -6.8922 1.00000 27 -6.8360 1.00000 28 -6.7353 1.00000 29 -6.7342 1.00000 30 -6.7026 1.00000 31 -6.6700 1.00000 32 -6.6673 1.00000 33 -6.5806 1.00000 34 -6.5731 1.00000 35 -6.5385 1.00000 36 -6.4607 1.00000 37 -6.4516 1.00000 38 -6.4487 1.00000 39 -6.3475 1.00000 40 -6.3361 1.00000 41 -6.3328 1.00000 42 -6.3145 1.00000 43 -6.3082 1.00000 44 -6.2241 1.00000 45 -6.2042 1.00000 46 -6.1985 1.00000 47 -6.1710 1.00000 48 -6.1157 1.00000 49 -6.0900 1.00000 50 -6.0512 1.00000 51 -6.0246 1.00000 52 -6.0209 1.00000 53 -5.9964 1.00000 54 -5.9912 1.00000 55 -5.9853 1.00000 56 -5.9814 1.00000 57 -5.9523 1.00000 58 -5.9381 1.00000 59 -5.9295 1.00000 60 -5.9265 1.00000 61 -5.9240 1.00000 62 -5.9177 1.00000 63 -5.9154 1.00000 64 -5.8526 1.00000 65 -5.8403 1.00000 66 -5.8105 1.00000 67 -5.7731 1.00000 68 -5.7626 1.00000 69 -5.7431 1.00000 70 -5.6912 1.00000 71 -5.6662 1.00000 72 -5.6386 1.00000 73 -5.5929 1.00000 74 -5.5877 1.00000 75 -5.5858 1.00000 76 -5.5623 1.00000 77 -5.5007 1.00000 78 -5.4971 1.00000 79 -5.3870 1.00000 80 -5.3831 1.00000 81 -5.2779 1.00000 82 -5.2736 1.00000 83 -5.2249 1.00000 84 -5.2230 1.00000 85 -5.1759 1.00000 86 -5.1671 1.00000 87 -5.1564 1.00000 88 -5.0611 1.00000 89 -5.0566 1.00000 90 -5.0462 1.00000 91 -5.0412 1.00000 92 -4.9927 1.00000 93 -4.9891 1.00000 94 -4.9764 1.00000 95 -4.9698 1.00000 96 -4.9370 1.00000 97 -4.8768 1.00000 98 -4.8729 1.00000 99 -4.8155 1.00000 100 -4.8111 1.00000 101 -4.7637 1.00000 102 -4.7576 1.00000 103 -4.7339 1.00000 104 -4.7283 1.00000 105 -4.7235 1.00000 106 -4.7003 1.00000 107 -4.6968 1.00000 108 -4.6053 1.00000 109 -4.5999 1.00000 110 -4.5825 1.00000 111 -4.5708 1.00000 112 -4.5426 1.00000 113 -4.5361 1.00000 114 -4.4858 1.00000 115 -4.4813 1.00000 116 -4.4552 1.00000 117 -4.3885 1.00000 118 -4.3460 1.00000 119 -4.3404 1.00000 120 -4.3047 1.00000 121 -4.2992 1.00000 122 -4.2606 1.00000 123 -4.2305 1.00000 124 -4.2177 1.00000 125 -4.1486 1.00000 126 -4.1368 1.00000 127 -4.1357 1.00000 128 -4.1277 1.00000 129 -4.1134 1.00000 130 -4.1061 1.00000 131 -4.0492 1.00000 132 -4.0353 1.00000 133 -4.0307 1.00000 134 -4.0231 1.00000 135 -4.0134 1.00000 136 -3.9924 1.00000 137 -3.9727 1.00000 138 -3.9670 1.00000 139 -3.9597 1.00000 140 -3.9386 1.00000 141 -3.9210 1.00000 142 -3.9014 1.00000 143 -3.8940 1.00000 144 -3.8734 1.00000 145 -3.8415 1.00000 146 -3.8122 1.00000 147 -3.7478 1.00000 148 -3.7315 1.00000 149 -3.7235 1.00000 150 -3.7178 1.00000 151 -3.7141 1.00000 152 -3.7114 1.00000 153 -3.6891 1.00000 154 -3.6557 1.00000 155 -3.6394 1.00000 156 -3.6236 1.00000 157 -3.6013 1.00000 158 -3.5961 1.00000 159 -3.5915 1.00000 160 -3.5717 1.00000 161 -3.5566 1.00000 162 -3.5322 1.00000 163 -3.5248 1.00000 164 -3.5154 1.00000 165 -3.5107 1.00000 166 -3.5020 1.00000 167 -3.4914 1.00000 168 -3.4711 1.00000 169 -3.4650 1.00000 170 -3.4556 1.00000 171 -3.4027 1.00000 172 -3.3969 1.00000 173 -3.3799 1.00000 174 -3.3755 1.00000 175 -3.3696 1.00000 176 -3.3589 1.00000 177 -3.3430 1.00000 178 -3.3345 1.00000 179 -3.3261 1.00000 180 -3.3233 1.00000 181 -3.3117 1.00000 182 -3.2589 1.00000 183 -3.2367 1.00000 184 -3.2259 1.00000 185 -3.2118 1.00000 186 -3.2028 1.00000 187 -3.1972 1.00000 188 -3.1892 1.00000 189 -3.1802 1.00000 190 -3.1772 1.00000 191 -3.1699 1.00000 192 -3.1584 1.00000 193 -3.1509 1.00000 194 -3.1337 1.00000 195 -3.1299 1.00000 196 -3.1201 1.00000 197 -3.1143 1.00000 198 -3.0553 1.00000 199 -3.0453 1.00000 200 -2.9742 1.00000 201 -2.9529 1.00000 202 -2.9274 1.00000 203 -2.8748 1.00000 204 -2.8698 1.00000 205 -2.8638 1.00000 206 -2.8592 1.00000 207 -2.8478 1.00000 208 -2.8079 1.00000 209 -2.7503 1.00000 210 -2.7471 1.00000 211 -2.7407 1.00000 212 -2.7372 1.00000 213 -2.7171 1.00000 214 -2.5803 1.00000 215 -2.5789 1.00000 216 -2.5735 1.00000 217 -2.5688 1.00000 218 -2.5481 1.00000 219 -2.5164 1.00000 220 -2.4270 1.00000 221 -2.4037 1.00000 222 -2.4009 1.00000 223 -2.3990 1.00000 224 -2.3955 1.00000 225 -2.3925 1.00000 226 -2.3901 1.00000 227 -2.3866 1.00000 228 -2.3853 1.00000 229 -2.3745 1.00000 230 -2.3464 1.00000 231 -2.3460 1.00000 232 -2.3131 1.00000 233 -2.3069 1.00000 234 -2.2962 1.00000 235 -2.2841 1.00000 236 -2.2001 1.00000 237 -2.1969 1.00000 238 -2.1902 1.00000 239 -2.1785 1.00000 240 -2.1480 1.00000 241 -2.1241 1.00000 242 -2.1181 1.00000 243 -2.0610 1.00000 244 -2.0094 1.00000 245 -1.9921 1.00000 246 -1.9800 1.00000 247 -1.9484 1.00000 248 -1.9338 1.00000 249 -1.9170 1.00000 250 -1.9116 1.00000 251 -1.8106 1.00000 252 -1.8089 1.00000 253 -1.8015 1.00000 254 -1.7756 1.00000 255 -1.7321 1.00000 256 -1.7303 1.00000 257 -1.6949 1.00000 258 -1.6093 1.00000 259 -1.6082 1.00000 260 -1.5932 1.00000 261 -1.5868 1.00000 262 -1.5732 1.00000 263 -1.5649 1.00000 264 -1.5452 1.00000 265 -1.5347 1.00000 266 -1.4642 1.00000 267 -1.4415 1.00000 268 -1.4161 1.00000 269 -1.4134 1.00000 270 -1.4081 1.00000 271 -1.4052 1.00000 272 -1.3605 1.00000 273 -1.3498 1.00000 274 -1.3343 1.00000 275 -1.3241 1.00000 276 -1.3181 1.00000 277 -1.3169 1.00000 278 -1.3118 1.00000 279 -1.2992 1.00000 280 -1.2879 1.00000 281 -1.2835 1.00000 282 -1.2415 1.00000 283 -1.2290 1.00000 284 -1.2013 1.00000 285 -1.1901 1.00000 286 -1.1580 1.00000 287 -1.1514 1.00000 288 -1.1294 1.00000 289 -1.1260 1.00000 290 -1.0842 1.00000 291 -1.0633 1.00000 292 -1.0618 1.00000 293 -1.0584 1.00000 294 -1.0319 1.00000 295 -1.0292 1.00000 296 -0.9619 1.00000 297 -0.8900 1.00000 298 -0.8796 1.00000 299 -0.8455 1.00000 300 -0.8399 1.00000 301 -0.8266 1.00000 302 -0.8190 1.00000 303 -0.7746 1.00000 304 -0.7683 1.00000 305 -0.7356 1.00000 306 -0.7189 1.00000 307 -0.7150 1.00000 308 -0.6961 1.00000 309 -0.6645 1.00000 310 -0.6533 1.00000 311 -0.6451 1.00000 312 -0.6415 1.00000 313 -0.5987 1.00000 314 -0.5930 1.00000 315 -0.5778 1.00000 316 -0.5747 1.00000 317 -0.5325 1.00000 318 -0.5258 1.00000 319 -0.5211 1.00000 320 -0.4999 1.00000 321 -0.4646 1.00000 322 -0.4424 1.00000 323 -0.4283 1.00000 324 -0.4182 1.00000 325 -0.4008 1.00000 326 -0.3957 1.00000 327 -0.3918 1.00000 328 -0.3910 1.00000 329 -0.3698 1.00004 330 -0.3467 1.00050 331 -0.3430 1.00072 332 -0.3410 1.00086 333 -0.3379 1.00114 334 -0.3241 1.00358 335 -0.3154 1.00671 336 -0.2994 1.01716 337 -0.2242 0.68806 338 -0.2072 0.40648 339 -0.2039 0.35215 340 -0.1969 0.24586 341 -0.1465 -0.03408 342 -0.1408 -0.03027 343 -0.1382 -0.02805 344 -0.1352 -0.02529 345 -0.1298 -0.02033 346 -0.1251 -0.01633 347 -0.1059 -0.00500 348 -0.1033 -0.00415 349 0.0233 -0.00000 350 0.0489 -0.00000 351 0.0558 -0.00000 352 0.0915 -0.00000 353 0.0940 -0.00000 354 0.1170 -0.00000 355 0.1206 -0.00000 356 0.1299 -0.00000 357 0.3235 -0.00000 358 0.4377 -0.00000 359 0.4559 -0.00000 360 0.4571 -0.00000 361 0.5520 -0.00000 362 0.5792 -0.00000 363 0.6325 -0.00000 364 0.6372 -0.00000 365 0.6926 -0.00000 366 1.0153 -0.00000 367 1.3327 0.00000 368 1.3903 0.00000 369 1.4362 0.00000 370 1.5295 0.00000 371 1.6218 0.00000 372 1.6799 0.00000 373 1.7536 0.00000 374 1.7617 0.00000 375 1.7936 0.00000 376 1.8907 0.00000 377 2.0478 0.00000 378 2.0846 0.00000 379 2.1215 0.00000 380 2.2653 0.00000 381 2.3065 0.00000 382 2.7189 0.00000 383 2.7583 0.00000 384 2.7882 0.00000 385 2.8025 0.00000 386 2.8716 0.00000 387 3.0249 0.00000 388 3.1591 0.00000 389 3.3084 0.00000 390 3.3143 0.00000 391 3.3554 0.00000 392 3.3833 0.00000 393 3.7790 0.00000 394 3.8484 0.00000 395 3.9849 0.00000 396 3.9940 0.00000 397 4.0872 0.00000 398 4.0952 0.00000 399 4.1442 0.00000 400 4.2338 0.00000 401 4.2745 0.00000 402 4.9038 0.00000 403 5.0390 0.00000 404 5.0452 0.00000 405 5.2139 0.00000 406 5.2537 0.00000 407 5.3163 0.00000 408 5.3701 0.00000 409 5.4409 0.00000 410 5.4588 0.00000 411 5.4875 0.00000 412 5.5454 0.00000 413 5.6191 0.00000 414 5.7302 0.00000 415 5.7472 0.00000 416 5.7833 0.00000 417 5.8868 0.00000 418 5.9322 0.00000 419 5.9571 0.00000 420 5.9672 0.00000 421 5.9748 0.00000 422 5.9804 0.00000 423 5.9920 0.00000 424 6.0407 0.00000 425 6.0753 0.00000 426 6.1027 0.00000 427 6.1865 0.00000 428 6.3237 0.00000 429 6.4372 0.00000 430 6.5198 0.00000 431 6.5532 0.00000 432 6.6200 0.00000 433 6.7047 0.00000 434 6.7294 0.00000 435 6.7510 0.00000 436 6.7729 0.00000 437 6.7866 0.00000 438 6.8187 0.00000 439 6.8300 0.00000 440 6.8994 0.00000 441 6.9314 0.00000 442 6.9494 0.00000 443 6.9706 0.00000 444 7.0555 0.00000 445 7.1782 0.00000 446 7.2098 0.00000 447 7.2880 0.00000 448 7.4536 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -28.3947 1.00000 2 -23.7258 1.00000 3 -22.6798 1.00000 4 -20.9987 1.00000 5 -13.1762 1.00000 6 -10.3378 1.00000 7 -9.8542 1.00000 8 -9.5925 1.00000 9 -9.5737 1.00000 10 -8.9112 1.00000 11 -8.3012 1.00000 12 -8.2995 1.00000 13 -8.2442 1.00000 14 -7.8469 1.00000 15 -7.6076 1.00000 16 -7.4116 1.00000 17 -7.4089 1.00000 18 -7.2885 1.00000 19 -7.2788 1.00000 20 -7.1170 1.00000 21 -7.0817 1.00000 22 -7.0769 1.00000 23 -7.0731 1.00000 24 -7.0714 1.00000 25 -6.8954 1.00000 26 -6.8923 1.00000 27 -6.8360 1.00000 28 -6.7350 1.00000 29 -6.7339 1.00000 30 -6.7018 1.00000 31 -6.6702 1.00000 32 -6.6677 1.00000 33 -6.5819 1.00000 34 -6.5733 1.00000 35 -6.5372 1.00000 36 -6.4597 1.00000 37 -6.4523 1.00000 38 -6.4460 1.00000 39 -6.3496 1.00000 40 -6.3336 1.00000 41 -6.3328 1.00000 42 -6.3128 1.00000 43 -6.3083 1.00000 44 -6.2206 1.00000 45 -6.2041 1.00000 46 -6.1938 1.00000 47 -6.1684 1.00000 48 -6.1308 1.00000 49 -6.0916 1.00000 50 -6.0584 1.00000 51 -6.0247 1.00000 52 -6.0179 1.00000 53 -5.9979 1.00000 54 -5.9907 1.00000 55 -5.9855 1.00000 56 -5.9734 1.00000 57 -5.9519 1.00000 58 -5.9431 1.00000 59 -5.9295 1.00000 60 -5.9269 1.00000 61 -5.9228 1.00000 62 -5.9203 1.00000 63 -5.9181 1.00000 64 -5.8636 1.00000 65 -5.8397 1.00000 66 -5.8052 1.00000 67 -5.7684 1.00000 68 -5.7613 1.00000 69 -5.7370 1.00000 70 -5.6954 1.00000 71 -5.6640 1.00000 72 -5.6421 1.00000 73 -5.5926 1.00000 74 -5.5876 1.00000 75 -5.5862 1.00000 76 -5.5643 1.00000 77 -5.5019 1.00000 78 -5.4955 1.00000 79 -5.3881 1.00000 80 -5.3801 1.00000 81 -5.2774 1.00000 82 -5.2726 1.00000 83 -5.2252 1.00000 84 -5.2236 1.00000 85 -5.1773 1.00000 86 -5.1698 1.00000 87 -5.1525 1.00000 88 -5.0613 1.00000 89 -5.0577 1.00000 90 -5.0462 1.00000 91 -5.0425 1.00000 92 -4.9931 1.00000 93 -4.9884 1.00000 94 -4.9760 1.00000 95 -4.9703 1.00000 96 -4.9346 1.00000 97 -4.8778 1.00000 98 -4.8744 1.00000 99 -4.8173 1.00000 100 -4.8121 1.00000 101 -4.7657 1.00000 102 -4.7532 1.00000 103 -4.7309 1.00000 104 -4.7273 1.00000 105 -4.7251 1.00000 106 -4.7002 1.00000 107 -4.6942 1.00000 108 -4.6056 1.00000 109 -4.5966 1.00000 110 -4.5790 1.00000 111 -4.5689 1.00000 112 -4.5512 1.00000 113 -4.5405 1.00000 114 -4.4861 1.00000 115 -4.4827 1.00000 116 -4.4569 1.00000 117 -4.3672 1.00000 118 -4.3482 1.00000 119 -4.3371 1.00000 120 -4.3104 1.00000 121 -4.3038 1.00000 122 -4.2800 1.00000 123 -4.2317 1.00000 124 -4.2093 1.00000 125 -4.1534 1.00000 126 -4.1402 1.00000 127 -4.1336 1.00000 128 -4.1165 1.00000 129 -4.1100 1.00000 130 -4.0897 1.00000 131 -4.0616 1.00000 132 -4.0382 1.00000 133 -4.0306 1.00000 134 -4.0228 1.00000 135 -4.0126 1.00000 136 -4.0042 1.00000 137 -3.9708 1.00000 138 -3.9669 1.00000 139 -3.9553 1.00000 140 -3.9392 1.00000 141 -3.9133 1.00000 142 -3.9012 1.00000 143 -3.8890 1.00000 144 -3.8686 1.00000 145 -3.8380 1.00000 146 -3.8111 1.00000 147 -3.7454 1.00000 148 -3.7289 1.00000 149 -3.7242 1.00000 150 -3.7202 1.00000 151 -3.7141 1.00000 152 -3.7096 1.00000 153 -3.6869 1.00000 154 -3.6509 1.00000 155 -3.6389 1.00000 156 -3.6211 1.00000 157 -3.5999 1.00000 158 -3.5941 1.00000 159 -3.5821 1.00000 160 -3.5742 1.00000 161 -3.5569 1.00000 162 -3.5328 1.00000 163 -3.5243 1.00000 164 -3.5146 1.00000 165 -3.5074 1.00000 166 -3.4991 1.00000 167 -3.4886 1.00000 168 -3.4746 1.00000 169 -3.4698 1.00000 170 -3.4560 1.00000 171 -3.4059 1.00000 172 -3.3839 1.00000 173 -3.3782 1.00000 174 -3.3767 1.00000 175 -3.3743 1.00000 176 -3.3648 1.00000 177 -3.3392 1.00000 178 -3.3355 1.00000 179 -3.3265 1.00000 180 -3.3257 1.00000 181 -3.3131 1.00000 182 -3.2621 1.00000 183 -3.2440 1.00000 184 -3.2236 1.00000 185 -3.2123 1.00000 186 -3.2090 1.00000 187 -3.1974 1.00000 188 -3.1859 1.00000 189 -3.1811 1.00000 190 -3.1764 1.00000 191 -3.1676 1.00000 192 -3.1602 1.00000 193 -3.1516 1.00000 194 -3.1381 1.00000 195 -3.1300 1.00000 196 -3.1234 1.00000 197 -3.1117 1.00000 198 -3.0715 1.00000 199 -3.0531 1.00000 200 -2.9653 1.00000 201 -2.9531 1.00000 202 -2.9456 1.00000 203 -2.8754 1.00000 204 -2.8684 1.00000 205 -2.8658 1.00000 206 -2.8572 1.00000 207 -2.8526 1.00000 208 -2.8184 1.00000 209 -2.7525 1.00000 210 -2.7469 1.00000 211 -2.7428 1.00000 212 -2.7369 1.00000 213 -2.6909 1.00000 214 -2.5857 1.00000 215 -2.5746 1.00000 216 -2.5722 1.00000 217 -2.5692 1.00000 218 -2.5581 1.00000 219 -2.5168 1.00000 220 -2.4292 1.00000 221 -2.4036 1.00000 222 -2.4011 1.00000 223 -2.3976 1.00000 224 -2.3957 1.00000 225 -2.3936 1.00000 226 -2.3906 1.00000 227 -2.3866 1.00000 228 -2.3859 1.00000 229 -2.3802 1.00000 230 -2.3483 1.00000 231 -2.3404 1.00000 232 -2.3203 1.00000 233 -2.3008 1.00000 234 -2.2959 1.00000 235 -2.2764 1.00000 236 -2.2011 1.00000 237 -2.1961 1.00000 238 -2.1909 1.00000 239 -2.1846 1.00000 240 -2.1513 1.00000 241 -2.1252 1.00000 242 -2.1107 1.00000 243 -2.0319 1.00000 244 -2.0090 1.00000 245 -1.9986 1.00000 246 -1.9775 1.00000 247 -1.9484 1.00000 248 -1.9398 1.00000 249 -1.9127 1.00000 250 -1.9079 1.00000 251 -1.8277 1.00000 252 -1.8099 1.00000 253 -1.8042 1.00000 254 -1.7843 1.00000 255 -1.7316 1.00000 256 -1.7282 1.00000 257 -1.6832 1.00000 258 -1.6112 1.00000 259 -1.6069 1.00000 260 -1.5974 1.00000 261 -1.5862 1.00000 262 -1.5808 1.00000 263 -1.5665 1.00000 264 -1.5457 1.00000 265 -1.5344 1.00000 266 -1.4609 1.00000 267 -1.4292 1.00000 268 -1.4162 1.00000 269 -1.4142 1.00000 270 -1.4054 1.00000 271 -1.3949 1.00000 272 -1.3704 1.00000 273 -1.3506 1.00000 274 -1.3423 1.00000 275 -1.3249 1.00000 276 -1.3192 1.00000 277 -1.3149 1.00000 278 -1.3078 1.00000 279 -1.2998 1.00000 280 -1.2841 1.00000 281 -1.2821 1.00000 282 -1.2480 1.00000 283 -1.2323 1.00000 284 -1.2110 1.00000 285 -1.1885 1.00000 286 -1.1594 1.00000 287 -1.1462 1.00000 288 -1.1308 1.00000 289 -1.1224 1.00000 290 -1.0949 1.00000 291 -1.0665 1.00000 292 -1.0619 1.00000 293 -1.0478 1.00000 294 -1.0341 1.00000 295 -1.0145 1.00000 296 -0.9860 1.00000 297 -0.8905 1.00000 298 -0.8781 1.00000 299 -0.8462 1.00000 300 -0.8346 1.00000 301 -0.8277 1.00000 302 -0.7964 1.00000 303 -0.7788 1.00000 304 -0.7634 1.00000 305 -0.7384 1.00000 306 -0.7174 1.00000 307 -0.7151 1.00000 308 -0.6980 1.00000 309 -0.6878 1.00000 310 -0.6490 1.00000 311 -0.6436 1.00000 312 -0.6322 1.00000 313 -0.6043 1.00000 314 -0.5927 1.00000 315 -0.5777 1.00000 316 -0.5668 1.00000 317 -0.5330 1.00000 318 -0.5272 1.00000 319 -0.5170 1.00000 320 -0.5080 1.00000 321 -0.4650 1.00000 322 -0.4349 1.00000 323 -0.4282 1.00000 324 -0.4213 1.00000 325 -0.3972 1.00000 326 -0.3939 1.00000 327 -0.3916 1.00000 328 -0.3870 1.00000 329 -0.3715 1.00003 330 -0.3477 1.00046 331 -0.3436 1.00068 332 -0.3405 1.00090 333 -0.3385 1.00108 334 -0.3255 1.00323 335 -0.3122 1.00831 336 -0.2946 1.02136 337 -0.2243 0.68954 338 -0.2068 0.39928 339 -0.2032 0.34128 340 -0.1956 0.22756 341 -0.1468 -0.03424 342 -0.1408 -0.03022 343 -0.1380 -0.02787 344 -0.1356 -0.02566 345 -0.1316 -0.02200 346 -0.1255 -0.01665 347 -0.1058 -0.00496 348 -0.1031 -0.00407 349 0.0324 -0.00000 350 0.0432 -0.00000 351 0.0499 -0.00000 352 0.0928 -0.00000 353 0.0949 -0.00000 354 0.1174 -0.00000 355 0.1228 -0.00000 356 0.1303 -0.00000 357 0.3276 -0.00000 358 0.4387 -0.00000 359 0.4556 -0.00000 360 0.4566 -0.00000 361 0.5268 -0.00000 362 0.5939 -0.00000 363 0.6298 -0.00000 364 0.6494 -0.00000 365 0.6949 -0.00000 366 1.0097 -0.00000 367 1.3386 0.00000 368 1.3961 0.00000 369 1.4071 0.00000 370 1.5497 0.00000 371 1.6155 0.00000 372 1.7005 0.00000 373 1.7519 0.00000 374 1.7638 0.00000 375 1.7704 0.00000 376 1.9393 0.00000 377 2.0173 0.00000 378 2.0911 0.00000 379 2.1105 0.00000 380 2.2723 0.00000 381 2.2859 0.00000 382 2.7206 0.00000 383 2.7666 0.00000 384 2.7807 0.00000 385 2.8003 0.00000 386 2.8775 0.00000 387 3.0473 0.00000 388 3.1207 0.00000 389 3.3083 0.00000 390 3.3122 0.00000 391 3.3542 0.00000 392 3.3879 0.00000 393 3.7947 0.00000 394 3.8204 0.00000 395 3.9776 0.00000 396 4.0298 0.00000 397 4.0739 0.00000 398 4.1005 0.00000 399 4.1397 0.00000 400 4.2417 0.00000 401 4.2608 0.00000 402 4.9242 0.00000 403 5.0400 0.00000 404 5.0457 0.00000 405 5.2040 0.00000 406 5.2470 0.00000 407 5.3433 0.00000 408 5.3892 0.00000 409 5.4396 0.00000 410 5.4526 0.00000 411 5.4776 0.00000 412 5.5216 0.00000 413 5.6324 0.00000 414 5.7315 0.00000 415 5.7470 0.00000 416 5.7832 0.00000 417 5.8673 0.00000 418 5.9268 0.00000 419 5.9579 0.00000 420 5.9679 0.00000 421 5.9813 0.00000 422 5.9843 0.00000 423 5.9918 0.00000 424 6.0426 0.00000 425 6.0592 0.00000 426 6.1090 0.00000 427 6.1726 0.00000 428 6.4014 0.00000 429 6.4503 0.00000 430 6.4708 0.00000 431 6.5481 0.00000 432 6.5975 0.00000 433 6.6730 0.00000 434 6.7342 0.00000 435 6.7665 0.00000 436 6.7821 0.00000 437 6.7969 0.00000 438 6.8155 0.00000 439 6.8366 0.00000 440 6.9150 0.00000 441 6.9330 0.00000 442 6.9565 0.00000 443 6.9805 0.00000 444 7.0475 0.00000 445 7.1670 0.00000 446 7.1784 0.00000 447 7.2729 0.00000 448 7.3458 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -28.3947 1.00000 2 -23.7258 1.00000 3 -22.6798 1.00000 4 -20.9987 1.00000 5 -13.1763 1.00000 6 -10.3379 1.00000 7 -9.8541 1.00000 8 -9.5934 1.00000 9 -9.5730 1.00000 10 -8.9116 1.00000 11 -8.3006 1.00000 12 -8.2989 1.00000 13 -8.2443 1.00000 14 -7.8475 1.00000 15 -7.6064 1.00000 16 -7.4095 1.00000 17 -7.4082 1.00000 18 -7.2927 1.00000 19 -7.2773 1.00000 20 -7.1168 1.00000 21 -7.0846 1.00000 22 -7.0780 1.00000 23 -7.0764 1.00000 24 -7.0723 1.00000 25 -6.8926 1.00000 26 -6.8921 1.00000 27 -6.8358 1.00000 28 -6.7352 1.00000 29 -6.7340 1.00000 30 -6.6995 1.00000 31 -6.6681 1.00000 32 -6.6661 1.00000 33 -6.5837 1.00000 34 -6.5756 1.00000 35 -6.5372 1.00000 36 -6.4583 1.00000 37 -6.4525 1.00000 38 -6.4474 1.00000 39 -6.3452 1.00000 40 -6.3375 1.00000 41 -6.3340 1.00000 42 -6.3142 1.00000 43 -6.3107 1.00000 44 -6.2196 1.00000 45 -6.2066 1.00000 46 -6.1877 1.00000 47 -6.1546 1.00000 48 -6.1500 1.00000 49 -6.0899 1.00000 50 -6.0557 1.00000 51 -6.0215 1.00000 52 -6.0169 1.00000 53 -5.9957 1.00000 54 -5.9899 1.00000 55 -5.9865 1.00000 56 -5.9701 1.00000 57 -5.9517 1.00000 58 -5.9468 1.00000 59 -5.9286 1.00000 60 -5.9268 1.00000 61 -5.9211 1.00000 62 -5.9197 1.00000 63 -5.9183 1.00000 64 -5.8648 1.00000 65 -5.8428 1.00000 66 -5.8067 1.00000 67 -5.7696 1.00000 68 -5.7615 1.00000 69 -5.7336 1.00000 70 -5.6988 1.00000 71 -5.6645 1.00000 72 -5.6357 1.00000 73 -5.5921 1.00000 74 -5.5868 1.00000 75 -5.5852 1.00000 76 -5.5583 1.00000 77 -5.5042 1.00000 78 -5.4992 1.00000 79 -5.3866 1.00000 80 -5.3814 1.00000 81 -5.2800 1.00000 82 -5.2671 1.00000 83 -5.2264 1.00000 84 -5.2221 1.00000 85 -5.1734 1.00000 86 -5.1670 1.00000 87 -5.1601 1.00000 88 -5.0612 1.00000 89 -5.0570 1.00000 90 -5.0462 1.00000 91 -5.0380 1.00000 92 -4.9951 1.00000 93 -4.9922 1.00000 94 -4.9746 1.00000 95 -4.9690 1.00000 96 -4.9412 1.00000 97 -4.8781 1.00000 98 -4.8726 1.00000 99 -4.8163 1.00000 100 -4.8107 1.00000 101 -4.7634 1.00000 102 -4.7592 1.00000 103 -4.7334 1.00000 104 -4.7279 1.00000 105 -4.7220 1.00000 106 -4.7041 1.00000 107 -4.6989 1.00000 108 -4.6035 1.00000 109 -4.5985 1.00000 110 -4.5816 1.00000 111 -4.5716 1.00000 112 -4.5477 1.00000 113 -4.5354 1.00000 114 -4.4849 1.00000 115 -4.4804 1.00000 116 -4.4542 1.00000 117 -4.3792 1.00000 118 -4.3494 1.00000 119 -4.3440 1.00000 120 -4.3164 1.00000 121 -4.3001 1.00000 122 -4.2664 1.00000 123 -4.2232 1.00000 124 -4.2034 1.00000 125 -4.1476 1.00000 126 -4.1419 1.00000 127 -4.1287 1.00000 128 -4.1190 1.00000 129 -4.1070 1.00000 130 -4.0876 1.00000 131 -4.0700 1.00000 132 -4.0309 1.00000 133 -4.0258 1.00000 134 -4.0187 1.00000 135 -4.0140 1.00000 136 -4.0008 1.00000 137 -3.9689 1.00000 138 -3.9659 1.00000 139 -3.9590 1.00000 140 -3.9456 1.00000 141 -3.9170 1.00000 142 -3.9085 1.00000 143 -3.8937 1.00000 144 -3.8588 1.00000 145 -3.8453 1.00000 146 -3.8016 1.00000 147 -3.7398 1.00000 148 -3.7296 1.00000 149 -3.7208 1.00000 150 -3.7170 1.00000 151 -3.7155 1.00000 152 -3.7130 1.00000 153 -3.6848 1.00000 154 -3.6414 1.00000 155 -3.6376 1.00000 156 -3.6237 1.00000 157 -3.6048 1.00000 158 -3.6038 1.00000 159 -3.5950 1.00000 160 -3.5699 1.00000 161 -3.5573 1.00000 162 -3.5394 1.00000 163 -3.5266 1.00000 164 -3.5216 1.00000 165 -3.5093 1.00000 166 -3.5029 1.00000 167 -3.4980 1.00000 168 -3.4821 1.00000 169 -3.4712 1.00000 170 -3.4581 1.00000 171 -3.4074 1.00000 172 -3.3903 1.00000 173 -3.3855 1.00000 174 -3.3815 1.00000 175 -3.3727 1.00000 176 -3.3675 1.00000 177 -3.3479 1.00000 178 -3.3430 1.00000 179 -3.3298 1.00000 180 -3.3257 1.00000 181 -3.3169 1.00000 182 -3.2606 1.00000 183 -3.2450 1.00000 184 -3.2274 1.00000 185 -3.2108 1.00000 186 -3.2031 1.00000 187 -3.1966 1.00000 188 -3.1865 1.00000 189 -3.1777 1.00000 190 -3.1709 1.00000 191 -3.1624 1.00000 192 -3.1424 1.00000 193 -3.1388 1.00000 194 -3.1330 1.00000 195 -3.1289 1.00000 196 -3.1195 1.00000 197 -3.1120 1.00000 198 -3.0687 1.00000 199 -3.0509 1.00000 200 -2.9662 1.00000 201 -2.9569 1.00000 202 -2.9442 1.00000 203 -2.8782 1.00000 204 -2.8701 1.00000 205 -2.8667 1.00000 206 -2.8552 1.00000 207 -2.8534 1.00000 208 -2.8162 1.00000 209 -2.7570 1.00000 210 -2.7481 1.00000 211 -2.7442 1.00000 212 -2.7406 1.00000 213 -2.6909 1.00000 214 -2.5868 1.00000 215 -2.5750 1.00000 216 -2.5716 1.00000 217 -2.5699 1.00000 218 -2.5535 1.00000 219 -2.5155 1.00000 220 -2.4321 1.00000 221 -2.4059 1.00000 222 -2.4011 1.00000 223 -2.3971 1.00000 224 -2.3940 1.00000 225 -2.3906 1.00000 226 -2.3886 1.00000 227 -2.3871 1.00000 228 -2.3840 1.00000 229 -2.3794 1.00000 230 -2.3500 1.00000 231 -2.3394 1.00000 232 -2.3148 1.00000 233 -2.3000 1.00000 234 -2.2955 1.00000 235 -2.2747 1.00000 236 -2.1998 1.00000 237 -2.1958 1.00000 238 -2.1908 1.00000 239 -2.1852 1.00000 240 -2.1557 1.00000 241 -2.1194 1.00000 242 -2.1087 1.00000 243 -2.0311 1.00000 244 -2.0123 1.00000 245 -1.9974 1.00000 246 -1.9773 1.00000 247 -1.9364 1.00000 248 -1.9346 1.00000 249 -1.9236 1.00000 250 -1.9073 1.00000 251 -1.8282 1.00000 252 -1.8088 1.00000 253 -1.8057 1.00000 254 -1.7852 1.00000 255 -1.7302 1.00000 256 -1.7261 1.00000 257 -1.6746 1.00000 258 -1.6172 1.00000 259 -1.6130 1.00000 260 -1.6029 1.00000 261 -1.5901 1.00000 262 -1.5794 1.00000 263 -1.5657 1.00000 264 -1.5460 1.00000 265 -1.5342 1.00000 266 -1.4547 1.00000 267 -1.4242 1.00000 268 -1.4227 1.00000 269 -1.4135 1.00000 270 -1.4116 1.00000 271 -1.3963 1.00000 272 -1.3723 1.00000 273 -1.3447 1.00000 274 -1.3411 1.00000 275 -1.3251 1.00000 276 -1.3181 1.00000 277 -1.3161 1.00000 278 -1.3094 1.00000 279 -1.3012 1.00000 280 -1.2860 1.00000 281 -1.2803 1.00000 282 -1.2483 1.00000 283 -1.2317 1.00000 284 -1.2062 1.00000 285 -1.1886 1.00000 286 -1.1574 1.00000 287 -1.1466 1.00000 288 -1.1310 1.00000 289 -1.1223 1.00000 290 -1.0954 1.00000 291 -1.0651 1.00000 292 -1.0593 1.00000 293 -1.0455 1.00000 294 -1.0325 1.00000 295 -1.0167 1.00000 296 -0.9863 1.00000 297 -0.8881 1.00000 298 -0.8806 1.00000 299 -0.8452 1.00000 300 -0.8381 1.00000 301 -0.8298 1.00000 302 -0.7926 1.00000 303 -0.7786 1.00000 304 -0.7656 1.00000 305 -0.7324 1.00000 306 -0.7184 1.00000 307 -0.7167 1.00000 308 -0.7031 1.00000 309 -0.6952 1.00000 310 -0.6484 1.00000 311 -0.6436 1.00000 312 -0.6332 1.00000 313 -0.6046 1.00000 314 -0.5939 1.00000 315 -0.5778 1.00000 316 -0.5732 1.00000 317 -0.5323 1.00000 318 -0.5255 1.00000 319 -0.5195 1.00000 320 -0.5073 1.00000 321 -0.4659 1.00000 322 -0.4370 1.00000 323 -0.4264 1.00000 324 -0.4172 1.00000 325 -0.3990 1.00000 326 -0.3957 1.00000 327 -0.3892 1.00000 328 -0.3885 1.00000 329 -0.3757 1.00002 330 -0.3483 1.00043 331 -0.3411 1.00086 332 -0.3402 1.00093 333 -0.3355 1.00141 334 -0.3261 1.00308 335 -0.3092 1.00998 336 -0.2944 1.02151 337 -0.2165 0.56334 338 -0.2039 0.35288 339 -0.2002 0.29479 340 -0.1895 0.14980 341 -0.1425 -0.03160 342 -0.1378 -0.02768 343 -0.1351 -0.02527 344 -0.1314 -0.02180 345 -0.1273 -0.01818 346 -0.1234 -0.01495 347 -0.1042 -0.00441 348 -0.1033 -0.00413 349 0.0333 -0.00000 350 0.0487 -0.00000 351 0.0620 -0.00000 352 0.0848 -0.00000 353 0.0876 -0.00000 354 0.1131 -0.00000 355 0.1155 -0.00000 356 0.1296 -0.00000 357 0.3207 -0.00000 358 0.4445 -0.00000 359 0.4550 -0.00000 360 0.4569 -0.00000 361 0.5173 -0.00000 362 0.5956 -0.00000 363 0.6289 -0.00000 364 0.6458 -0.00000 365 0.6918 -0.00000 366 1.0145 -0.00000 367 1.3356 0.00000 368 1.3964 0.00000 369 1.4063 0.00000 370 1.5474 0.00000 371 1.6311 0.00000 372 1.7046 0.00000 373 1.7552 0.00000 374 1.7634 0.00000 375 1.7712 0.00000 376 1.9430 0.00000 377 2.0151 0.00000 378 2.0873 0.00000 379 2.0996 0.00000 380 2.2681 0.00000 381 2.2800 0.00000 382 2.7281 0.00000 383 2.7674 0.00000 384 2.7780 0.00000 385 2.8041 0.00000 386 2.8594 0.00000 387 3.0441 0.00000 388 3.1248 0.00000 389 3.3097 0.00000 390 3.3137 0.00000 391 3.3575 0.00000 392 3.3782 0.00000 393 3.7955 0.00000 394 3.8170 0.00000 395 3.9709 0.00000 396 4.0196 0.00000 397 4.0838 0.00000 398 4.0963 0.00000 399 4.1227 0.00000 400 4.2512 0.00000 401 4.2653 0.00000 402 4.9076 0.00000 403 5.0405 0.00000 404 5.0471 0.00000 405 5.1910 0.00000 406 5.2423 0.00000 407 5.3281 0.00000 408 5.3989 0.00000 409 5.4398 0.00000 410 5.4475 0.00000 411 5.4782 0.00000 412 5.5550 0.00000 413 5.6398 0.00000 414 5.7419 0.00000 415 5.7580 0.00000 416 5.8407 0.00000 417 5.8693 0.00000 418 5.9257 0.00000 419 5.9479 0.00000 420 5.9674 0.00000 421 5.9753 0.00000 422 5.9865 0.00000 423 5.9931 0.00000 424 6.0194 0.00000 425 6.0643 0.00000 426 6.0918 0.00000 427 6.1558 0.00000 428 6.3556 0.00000 429 6.4508 0.00000 430 6.4965 0.00000 431 6.5653 0.00000 432 6.6135 0.00000 433 6.7018 0.00000 434 6.7168 0.00000 435 6.7611 0.00000 436 6.7838 0.00000 437 6.8025 0.00000 438 6.8154 0.00000 439 6.8582 0.00000 440 6.8927 0.00000 441 6.9271 0.00000 442 6.9355 0.00000 443 6.9697 0.00000 444 7.0595 0.00000 445 7.1467 0.00000 446 7.1817 0.00000 447 7.2420 0.00000 448 7.3055 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -28.3947 1.00000 2 -23.7258 1.00000 3 -22.6799 1.00000 4 -20.9988 1.00000 5 -13.1762 1.00000 6 -10.3380 1.00000 7 -9.8540 1.00000 8 -9.5758 1.00000 9 -9.1322 1.00000 10 -9.1289 1.00000 11 -9.1170 1.00000 12 -7.8561 1.00000 13 -7.8019 1.00000 14 -7.7968 1.00000 15 -7.7890 1.00000 16 -7.4288 1.00000 17 -7.4275 1.00000 18 -7.4250 1.00000 19 -7.2794 1.00000 20 -6.9604 1.00000 21 -6.9564 1.00000 22 -6.9533 1.00000 23 -6.9526 1.00000 24 -6.9455 1.00000 25 -6.9421 1.00000 26 -6.6801 1.00000 27 -6.6799 1.00000 28 -6.6785 1.00000 29 -6.6668 1.00000 30 -6.6522 1.00000 31 -6.6416 1.00000 32 -6.5976 1.00000 33 -6.5937 1.00000 34 -6.5919 1.00000 35 -6.5873 1.00000 36 -6.5840 1.00000 37 -6.5812 1.00000 38 -6.4733 1.00000 39 -6.4587 1.00000 40 -6.4553 1.00000 41 -6.4470 1.00000 42 -6.4413 1.00000 43 -6.4368 1.00000 44 -6.3949 1.00000 45 -6.3901 1.00000 46 -6.3838 1.00000 47 -6.1602 1.00000 48 -6.1495 1.00000 49 -6.1467 1.00000 50 -6.1409 1.00000 51 -6.1363 1.00000 52 -6.1328 1.00000 53 -6.0700 1.00000 54 -6.0168 1.00000 55 -6.0148 1.00000 56 -6.0112 1.00000 57 -5.9620 1.00000 58 -5.9597 1.00000 59 -5.9577 1.00000 60 -5.9567 1.00000 61 -5.9548 1.00000 62 -5.8716 1.00000 63 -5.7682 1.00000 64 -5.6773 1.00000 65 -5.6614 1.00000 66 -5.6527 1.00000 67 -5.6509 1.00000 68 -5.6484 1.00000 69 -5.6429 1.00000 70 -5.6393 1.00000 71 -5.6243 1.00000 72 -5.6166 1.00000 73 -5.5999 1.00000 74 -5.5969 1.00000 75 -5.5653 1.00000 76 -5.5232 1.00000 77 -5.5208 1.00000 78 -5.5082 1.00000 79 -5.4891 1.00000 80 -5.4868 1.00000 81 -5.4795 1.00000 82 -5.3905 1.00000 83 -5.3822 1.00000 84 -5.3646 1.00000 85 -5.1755 1.00000 86 -5.1701 1.00000 87 -5.1647 1.00000 88 -5.0519 1.00000 89 -5.0475 1.00000 90 -5.0424 1.00000 91 -5.0402 1.00000 92 -5.0380 1.00000 93 -5.0358 1.00000 94 -5.0323 1.00000 95 -5.0228 1.00000 96 -5.0150 1.00000 97 -5.0066 1.00000 98 -4.9617 1.00000 99 -4.8800 1.00000 100 -4.8785 1.00000 101 -4.8765 1.00000 102 -4.7916 1.00000 103 -4.7003 1.00000 104 -4.6924 1.00000 105 -4.6883 1.00000 106 -4.6742 1.00000 107 -4.6687 1.00000 108 -4.6593 1.00000 109 -4.6554 1.00000 110 -4.5261 1.00000 111 -4.5234 1.00000 112 -4.5211 1.00000 113 -4.4596 1.00000 114 -4.4087 1.00000 115 -4.4017 1.00000 116 -4.3544 1.00000 117 -4.3080 1.00000 118 -4.3039 1.00000 119 -4.3009 1.00000 120 -4.2994 1.00000 121 -4.2938 1.00000 122 -4.2908 1.00000 123 -4.2897 1.00000 124 -4.2830 1.00000 125 -4.2814 1.00000 126 -4.2786 1.00000 127 -4.2757 1.00000 128 -4.1912 1.00000 129 -4.0894 1.00000 130 -3.9945 1.00000 131 -3.9899 1.00000 132 -3.9866 1.00000 133 -3.9790 1.00000 134 -3.9724 1.00000 135 -3.9657 1.00000 136 -3.9588 1.00000 137 -3.9548 1.00000 138 -3.9311 1.00000 139 -3.8987 1.00000 140 -3.8743 1.00000 141 -3.8262 1.00000 142 -3.8249 1.00000 143 -3.8114 1.00000 144 -3.8097 1.00000 145 -3.8077 1.00000 146 -3.7999 1.00000 147 -3.7370 1.00000 148 -3.7265 1.00000 149 -3.7220 1.00000 150 -3.7210 1.00000 151 -3.7197 1.00000 152 -3.7186 1.00000 153 -3.7150 1.00000 154 -3.6981 1.00000 155 -3.6945 1.00000 156 -3.6631 1.00000 157 -3.6477 1.00000 158 -3.6436 1.00000 159 -3.6389 1.00000 160 -3.6286 1.00000 161 -3.6046 1.00000 162 -3.5794 1.00000 163 -3.5703 1.00000 164 -3.5543 1.00000 165 -3.5160 1.00000 166 -3.4956 1.00000 167 -3.4860 1.00000 168 -3.4651 1.00000 169 -3.4347 1.00000 170 -3.4322 1.00000 171 -3.4297 1.00000 172 -3.4266 1.00000 173 -3.4249 1.00000 174 -3.4204 1.00000 175 -3.4173 1.00000 176 -3.4161 1.00000 177 -3.4056 1.00000 178 -3.3946 1.00000 179 -3.3866 1.00000 180 -3.3741 1.00000 181 -3.3386 1.00000 182 -3.3368 1.00000 183 -3.3330 1.00000 184 -3.2832 1.00000 185 -3.2782 1.00000 186 -3.2678 1.00000 187 -3.2583 1.00000 188 -3.2507 1.00000 189 -3.2431 1.00000 190 -3.2045 1.00000 191 -3.1591 1.00000 192 -3.1331 1.00000 193 -3.1063 1.00000 194 -3.0971 1.00000 195 -3.0936 1.00000 196 -3.0812 1.00000 197 -3.0007 1.00000 198 -2.9953 1.00000 199 -2.9899 1.00000 200 -2.9888 1.00000 201 -2.9785 1.00000 202 -2.9552 1.00000 203 -2.9256 1.00000 204 -2.9187 1.00000 205 -2.8667 1.00000 206 -2.8438 1.00000 207 -2.8270 1.00000 208 -2.8240 1.00000 209 -2.7274 1.00000 210 -2.6900 1.00000 211 -2.6812 1.00000 212 -2.4469 1.00000 213 -2.4416 1.00000 214 -2.4321 1.00000 215 -2.3924 1.00000 216 -2.3682 1.00000 217 -2.3639 1.00000 218 -2.3623 1.00000 219 -2.3579 1.00000 220 -2.3539 1.00000 221 -2.3313 1.00000 222 -2.3232 1.00000 223 -2.3094 1.00000 224 -2.2884 1.00000 225 -2.2574 1.00000 226 -2.2559 1.00000 227 -2.2410 1.00000 228 -2.2247 1.00000 229 -2.2138 1.00000 230 -2.2048 1.00000 231 -2.2018 1.00000 232 -2.1975 1.00000 233 -2.1820 1.00000 234 -2.1705 1.00000 235 -2.1614 1.00000 236 -2.1603 1.00000 237 -2.1064 1.00000 238 -2.0816 1.00000 239 -2.0747 1.00000 240 -2.0681 1.00000 241 -2.0652 1.00000 242 -2.0632 1.00000 243 -2.0566 1.00000 244 -2.0408 1.00000 245 -1.9831 1.00000 246 -1.9405 1.00000 247 -1.9347 1.00000 248 -1.9258 1.00000 249 -1.9243 1.00000 250 -1.9196 1.00000 251 -1.8962 1.00000 252 -1.8911 1.00000 253 -1.8813 1.00000 254 -1.8715 1.00000 255 -1.8509 1.00000 256 -1.8281 1.00000 257 -1.8245 1.00000 258 -1.8218 1.00000 259 -1.7551 1.00000 260 -1.6307 1.00000 261 -1.5840 1.00000 262 -1.5380 1.00000 263 -1.4754 1.00000 264 -1.4672 1.00000 265 -1.4585 1.00000 266 -1.4250 1.00000 267 -1.4163 1.00000 268 -1.4142 1.00000 269 -1.4116 1.00000 270 -1.4073 1.00000 271 -1.3864 1.00000 272 -1.3330 1.00000 273 -1.3156 1.00000 274 -1.2886 1.00000 275 -1.2579 1.00000 276 -1.2016 1.00000 277 -1.1982 1.00000 278 -1.1957 1.00000 279 -1.1937 1.00000 280 -1.1896 1.00000 281 -1.1881 1.00000 282 -1.1826 1.00000 283 -1.1490 1.00000 284 -1.1013 1.00000 285 -1.0770 1.00000 286 -1.0702 1.00000 287 -1.0500 1.00000 288 -1.0479 1.00000 289 -1.0449 1.00000 290 -1.0373 1.00000 291 -1.0239 1.00000 292 -1.0207 1.00000 293 -1.0170 1.00000 294 -1.0105 1.00000 295 -0.9990 1.00000 296 -0.9943 1.00000 297 -0.9888 1.00000 298 -0.9818 1.00000 299 -0.9622 1.00000 300 -0.9367 1.00000 301 -0.8808 1.00000 302 -0.8374 1.00000 303 -0.7460 1.00000 304 -0.7430 1.00000 305 -0.7409 1.00000 306 -0.7348 1.00000 307 -0.7236 1.00000 308 -0.7195 1.00000 309 -0.7056 1.00000 310 -0.6783 1.00000 311 -0.6282 1.00000 312 -0.6251 1.00000 313 -0.6220 1.00000 314 -0.5443 1.00000 315 -0.5421 1.00000 316 -0.5402 1.00000 317 -0.5378 1.00000 318 -0.5258 1.00000 319 -0.5153 1.00000 320 -0.5124 1.00000 321 -0.5061 1.00000 322 -0.4978 1.00000 323 -0.4504 1.00000 324 -0.4423 1.00000 325 -0.4408 1.00000 326 -0.4363 1.00000 327 -0.4345 1.00000 328 -0.4328 1.00000 329 -0.4076 1.00000 330 -0.4048 1.00000 331 -0.4006 1.00000 332 -0.3951 1.00000 333 -0.3934 1.00000 334 -0.3910 1.00000 335 -0.3778 1.00002 336 -0.3746 1.00002 337 -0.3724 1.00003 338 -0.3674 1.00006 339 -0.3546 1.00023 340 -0.3447 1.00061 341 -0.3310 1.00207 342 -0.3221 1.00416 343 -0.2440 0.93121 344 -0.1030 -0.00406 345 -0.0991 -0.00300 346 -0.0940 -0.00199 347 -0.0914 -0.00159 348 -0.0905 -0.00148 349 -0.0820 -0.00068 350 -0.0484 -0.00002 351 -0.0456 -0.00001 352 -0.0431 -0.00001 353 0.2265 -0.00000 354 0.2324 -0.00000 355 0.2356 -0.00000 356 0.2423 -0.00000 357 0.2432 -0.00000 358 0.2483 -0.00000 359 0.4520 -0.00000 360 0.4599 -0.00000 361 0.4664 -0.00000 362 0.4701 -0.00000 363 0.4739 -0.00000 364 0.4746 -0.00000 365 0.5352 -0.00000 366 0.5973 -0.00000 367 0.6420 -0.00000 368 0.8417 -0.00000 369 1.0177 -0.00000 370 1.0922 -0.00000 371 1.2973 0.00000 372 1.5140 0.00000 373 1.5279 0.00000 374 1.5333 0.00000 375 1.5428 0.00000 376 1.6064 0.00000 377 1.7460 0.00000 378 2.5615 0.00000 379 2.6065 0.00000 380 2.6358 0.00000 381 2.6999 0.00000 382 2.7243 0.00000 383 2.7836 0.00000 384 2.9667 0.00000 385 3.0821 0.00000 386 3.0882 0.00000 387 3.0999 0.00000 388 3.5540 0.00000 389 3.5579 0.00000 390 3.5662 0.00000 391 3.7792 0.00000 392 3.8074 0.00000 393 3.8195 0.00000 394 3.8313 0.00000 395 3.8497 0.00000 396 3.9082 0.00000 397 4.0313 0.00000 398 4.0354 0.00000 399 4.0620 0.00000 400 4.4342 0.00000 401 4.4379 0.00000 402 4.4556 0.00000 403 4.6795 0.00000 404 4.7333 0.00000 405 4.7388 0.00000 406 4.9782 0.00000 407 5.2276 0.00000 408 5.2909 0.00000 409 5.3462 0.00000 410 5.4473 0.00000 411 5.4770 0.00000 412 5.5477 0.00000 413 5.6414 0.00000 414 5.7816 0.00000 415 5.7977 0.00000 416 5.8065 0.00000 417 5.8368 0.00000 418 5.8652 0.00000 419 5.8921 0.00000 420 5.9897 0.00000 421 6.0320 0.00000 422 6.0635 0.00000 423 6.2238 0.00000 424 6.3157 0.00000 425 6.3544 0.00000 426 6.3962 0.00000 427 6.4476 0.00000 428 6.4598 0.00000 429 6.4753 0.00000 430 6.5046 0.00000 431 6.5240 0.00000 432 6.5606 0.00000 433 6.6195 0.00000 434 6.6325 0.00000 435 6.6396 0.00000 436 6.6615 0.00000 437 6.7503 0.00000 438 6.8060 0.00000 439 6.9504 0.00000 440 6.9898 0.00000 441 7.0149 0.00000 442 7.1486 0.00000 443 7.3003 0.00000 444 7.3458 0.00000 445 7.4779 0.00000 446 7.6358 0.00000 447 7.9137 0.00000 448 7.9544 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line soft charge-density along one line, spin component 2 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -6.704 0.000 -0.000 -0.012 0.000 -6.800 0.000 -0.000 0.000 -6.591 -0.000 0.000 -0.012 0.000 -6.691 -0.000 -0.000 -0.000 -6.581 0.000 0.000 -0.000 -0.000 -6.681 -0.012 0.000 0.000 -6.592 0.000 -0.012 0.000 0.000 0.000 -0.012 0.000 0.000 -6.704 0.000 -0.012 0.000 -6.800 0.000 -0.000 -0.012 0.000 -6.881 0.000 -0.000 0.000 -6.691 -0.000 0.000 -0.012 0.000 -6.774 -0.000 -0.000 -0.000 -6.681 0.000 0.000 -0.000 -0.000 -6.765 -0.012 0.000 0.000 -6.692 0.000 -0.012 0.000 0.000 0.000 -0.012 0.000 0.000 -6.800 0.000 -0.011 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.034 -0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051 -0.000 -0.001 0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 -0.000 -0.005 -0.000 -0.000 0.000 -0.000 -0.004 0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.001 0.000 0.000 0.001 -0.000 0.002 0.000 0.000 -0.000 -0.004 -0.000 -0.000 0.000 -0.000 -0.004 0.001 0.000 0.000 0.001 -0.000 0.001 0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.704 0.000 -0.000 -0.012 0.000 -6.800 0.000 -0.000 0.000 -6.591 -0.000 0.000 -0.012 0.000 -6.691 -0.000 -0.000 -0.000 -6.581 0.000 0.000 -0.000 -0.000 -6.681 -0.012 0.000 0.000 -6.592 0.000 -0.012 0.000 0.000 0.000 -0.012 0.000 0.000 -6.704 0.000 -0.012 0.000 -6.800 0.000 -0.000 -0.012 0.000 -6.881 0.000 -0.000 0.000 -6.691 -0.000 0.000 -0.012 0.000 -6.774 -0.000 -0.000 -0.000 -6.681 0.000 0.000 -0.000 -0.000 -6.765 -0.012 0.000 0.000 -6.692 0.000 -0.012 0.000 0.000 0.000 -0.012 0.000 0.000 -6.800 0.000 -0.011 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.034 -0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051 -0.000 -0.001 0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 -0.000 -0.005 -0.000 -0.000 0.000 -0.000 -0.004 0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.001 0.000 0.000 0.001 -0.000 0.002 0.000 0.000 -0.000 -0.004 -0.000 -0.000 0.000 -0.000 -0.004 0.001 0.000 0.000 0.001 -0.000 0.001 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.223 0.003 -0.000 -0.247 0.001 -2.181 -0.002 0.000 0.055 -0.001 0.000 -0.000 -0.000 -0.000 -0.052 0.000 0.003 4.063 0.001 0.003 -0.241 -0.002 -2.288 -0.000 -0.002 0.059 -0.001 0.000 -0.283 0.000 -0.001 0.018 -0.000 0.001 4.464 0.000 0.001 0.000 -0.000 -2.878 -0.000 -0.001 0.824 -0.133 0.001 -0.352 0.000 0.000 -0.247 0.003 0.000 4.042 0.001 0.063 -0.002 -0.000 -2.273 -0.001 0.000 -0.000 0.000 0.000 -0.283 0.000 0.001 -0.241 0.001 0.001 3.230 -0.001 0.051 -0.001 -0.001 -2.186 -0.001 0.001 -0.053 0.000 0.000 0.003 -2.181 -0.002 0.000 0.063 -0.001 2.775 0.001 -0.000 0.076 0.000 0.000 -0.000 0.000 0.000 0.052 -0.000 -0.002 -2.288 -0.000 -0.002 0.051 0.001 2.337 0.000 0.001 0.079 0.001 -0.000 0.270 -0.000 0.000 -0.019 0.000 -0.000 -2.878 -0.000 -0.001 -0.000 0.000 3.072 0.000 0.001 -0.711 0.091 -0.000 0.404 -0.000 0.000 0.055 -0.002 -0.000 -2.273 -0.001 0.076 0.001 0.000 2.327 0.001 0.000 0.000 -0.000 -0.000 0.269 0.000 -0.001 0.059 -0.001 -0.001 -2.186 0.000 0.079 0.001 0.001 2.778 0.000 0.000 0.053 -0.000 -0.000 -0.003 0.000 -0.001 0.824 0.000 -0.001 0.000 0.001 -0.711 0.000 0.000 2.344 -0.479 0.000 0.199 0.000 -0.000 -0.000 0.000 -0.133 -0.000 0.001 -0.000 -0.000 0.091 0.000 0.000 -0.479 0.122 0.000 -0.072 0.000 0.000 -0.000 -0.283 0.001 0.000 -0.053 0.000 0.270 -0.000 -0.000 0.053 0.000 0.000 0.283 -0.000 0.000 -0.015 -0.000 0.000 -0.352 0.000 0.000 0.000 -0.000 0.404 -0.000 -0.000 0.199 -0.072 -0.000 0.160 -0.000 0.000 -0.052 -0.001 0.000 -0.283 0.000 0.052 0.000 -0.000 0.269 -0.000 0.000 0.000 0.000 -0.000 0.283 -0.000 0.000 0.018 0.000 0.000 0.003 -0.000 -0.019 0.000 0.000 -0.003 -0.000 0.000 -0.015 0.000 -0.000 0.001 0.000 -0.000 0.010 -0.000 0.000 -0.000 -0.000 -0.022 0.000 -0.000 -0.017 0.006 0.000 -0.009 0.000 -0.000 0.003 0.000 -0.000 0.018 -0.000 -0.003 -0.000 0.000 -0.019 0.000 -0.000 0.000 -0.000 0.000 -0.015 0.000 total augmentation occupancy for first ion, spin component: 2 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | 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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.84295 E6 (eV) : -20.0192 E8 (eV) : -17.8238 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 390296.25532389138.29005************ -612.82792 -201.69963 116.13492 Hartree400401.90968399600.92933************ -337.92373 -115.99900 139.36451 E(xc) -2996.67138 -2997.44131 -3015.17953 -0.64919 -0.20379 -0.12246 Local ************************807835.30028 921.48679 312.12007 -259.08953 n-local 312.30622 301.25483 241.32024 -7.39646 -0.60647 -1.94610 augment 3338.34762 3338.96624 3450.68757 0.45336 -0.60820 0.07165 Kinetic 9901.03114 9898.78667 10201.34048 11.26020 -0.64162 0.26462 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.75385 -39.70881 -26.77538 0.01864 0.00950 -0.05762 ------------------------------------------------------------------------------------- Total -11.42193 -39.79911 32.59822 -25.57830 -7.62915 -5.38001 in kB -5.91721 -20.61821 16.88774 -13.25102 -3.95233 -2.78715 external pressure = -3.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.442E+00 -.352E+00 0.288E+04 0.443E+00 0.362E+00 -.288E+04 -.204E-02 0.972E-03 -.117E+01 0.210E-03 -.177E-03 -.206E-02 -.157E+00 -.366E+00 0.288E+04 0.144E+00 0.376E+00 -.288E+04 0.120E-01 -.811E-02 -.118E+01 0.454E-03 -.172E-03 -.237E-02 -.277E+00 -.642E+00 0.288E+04 0.279E+00 0.636E+00 -.288E+04 0.469E-02 0.119E-01 -.119E+01 0.483E-04 -.602E-03 -.215E-02 -.105E+00 -.521E+00 0.288E+04 0.117E+00 0.546E+00 -.288E+04 -.752E-02 -.123E-01 -.120E+01 -.249E-03 -.238E-03 -.243E-02 -.375E+00 0.124E+00 0.288E+04 0.361E+00 -.150E+00 -.288E+04 0.720E-02 0.201E-01 -.116E+01 -.479E-04 0.361E-03 -.220E-02 -.471E+00 0.203E+00 0.288E+04 0.472E+00 -.205E+00 -.288E+04 0.482E-03 0.490E-02 -.125E+01 -.494E-03 0.303E-03 -.238E-02 -.608E+00 0.111E+00 0.288E+04 0.622E+00 -.119E+00 -.288E+04 -.804E-02 0.127E-01 -.120E+01 -.231E-03 0.396E-05 -.205E-02 -.152E-01 0.443E-01 0.288E+04 -.425E-02 -.446E-01 -.288E+04 0.797E-02 0.368E-02 -.121E+01 0.161E-03 0.437E-03 -.253E-02 0.128E+00 0.110E-01 0.288E+04 -.114E+00 0.231E-01 -.288E+04 -.133E-01 -.194E-01 -.117E+01 -.542E-03 -.831E-04 -.213E-02 0.239E+00 -.433E-01 0.288E+04 -.242E+00 0.531E-01 -.288E+04 -.304E-02 -.543E-03 -.117E+01 -.510E-04 0.750E-04 -.194E-02 0.142E+00 0.141E+00 0.288E+04 -.149E+00 -.135E+00 -.288E+04 -.823E-03 -.355E-02 -.118E+01 0.338E-03 -.290E-04 -.207E-02 0.477E+00 -.332E+00 0.288E+04 -.481E+00 0.347E+00 -.288E+04 0.247E-02 -.907E-02 -.118E+01 -.207E-03 -.330E-03 -.205E-02 0.919E-02 0.640E+00 0.288E+04 0.102E-01 -.646E+00 -.288E+04 -.127E-01 0.156E-02 -.121E+01 -.129E-03 0.948E-04 -.206E-02 0.378E+00 0.274E+00 0.288E+04 -.368E+00 -.275E+00 -.288E+04 -.225E-02 0.245E-02 -.118E+01 0.154E-03 -.994E-04 -.202E-02 0.490E+00 0.503E+00 0.288E+04 -.479E+00 -.497E+00 -.288E+04 -.854E-02 -.580E-02 -.118E+01 0.462E-03 0.229E-03 -.220E-02 0.604E+00 0.283E+00 0.288E+04 -.618E+00 -.282E+00 -.288E+04 0.103E-01 -.620E-03 -.117E+01 0.126E-03 0.230E-03 -.211E-02 0.177E+00 -.706E+00 0.106E+04 -.170E+00 0.700E+00 -.106E+04 -.535E-02 -.150E-01 -.179E+00 0.312E-03 -.134E-03 -.684E-02 -.252E+01 -.206E+00 0.106E+04 0.253E+01 0.224E+00 -.106E+04 -.107E-01 -.274E-01 -.172E+00 -.526E-04 0.253E-03 -.696E-02 -.197E+01 -.254E+01 0.106E+04 0.196E+01 0.254E+01 -.106E+04 0.139E-01 -.116E-02 -.163E+00 0.359E-03 -.575E-03 -.694E-02 0.581E+00 0.579E+00 0.106E+04 -.560E+00 -.569E+00 -.106E+04 0.392E-01 -.794E-02 -.739E-01 0.311E-04 0.591E-03 -.694E-02 0.619E+00 0.940E+00 0.106E+04 -.626E+00 -.917E+00 -.106E+04 -.246E-02 -.322E-01 -.167E+00 0.710E-03 -.487E-04 -.697E-02 0.197E+01 0.158E+01 0.106E+04 -.195E+01 -.155E+01 -.106E+04 -.302E-02 0.418E-02 -.105E+00 0.546E-03 0.514E-03 -.707E-02 -.560E+00 -.130E+01 0.106E+04 0.573E+00 0.133E+01 -.106E+04 0.256E-02 -.368E-01 -.182E+00 0.273E-03 -.141E-03 -.705E-02 -.199E+01 0.420E+00 0.106E+04 0.204E+01 -.369E+00 -.106E+04 0.570E-02 -.105E-01 -.195E+00 -.233E-03 0.663E-03 -.722E-02 -.939E+00 -.862E+00 0.107E+04 0.918E+00 0.897E+00 -.107E+04 -.864E-02 -.320E-01 -.142E+00 -.588E-04 -.345E-03 -.696E-02 0.104E+00 -.287E+01 0.106E+04 -.101E+00 0.284E+01 -.106E+04 -.193E-01 -.118E-02 -.147E+00 -.232E-03 -.735E-03 -.692E-02 0.294E+01 0.441E+00 0.107E+04 -.296E+01 -.440E+00 -.107E+04 -.192E-01 -.580E-03 -.499E-01 0.805E-04 -.231E-04 -.690E-02 0.175E+01 -.343E+00 0.106E+04 -.175E+01 0.316E+00 -.106E+04 0.822E-02 -.497E-01 -.973E-01 -.439E-03 -.219E-03 -.688E-02 -.218E+01 0.234E+01 0.106E+04 0.218E+01 -.232E+01 -.106E+04 -.778E-02 -.107E-01 -.175E+00 -.633E-03 0.242E-03 -.698E-02 0.293E+00 0.144E+01 0.106E+04 -.306E+00 -.143E+01 -.106E+04 0.165E-01 -.123E-01 -.181E+00 -.142E-03 -.635E-04 -.697E-02 0.210E+01 0.296E+01 0.106E+04 -.214E+01 -.294E+01 -.106E+04 0.614E-03 -.134E-02 -.149E+00 0.321E-03 0.200E-03 -.694E-02 -.388E+00 -.332E+00 0.106E+04 0.389E+00 0.293E+00 -.106E+04 -.568E-02 -.179E-01 -.203E+00 -.841E-03 -.181E-03 -.700E-02 0.991E+01 0.169E+02 -.755E+03 -.991E+01 -.168E+02 0.755E+03 -.143E-01 -.824E-01 0.221E+00 0.520E-03 0.243E-03 -.696E-02 0.161E+02 -.460E+01 -.759E+03 -.160E+02 0.459E+01 0.759E+03 -.849E-01 0.211E-01 0.164E+00 -.118E-03 0.212E-03 -.704E-02 0.974E+01 0.925E+01 -.775E+03 -.965E+01 -.918E+01 0.775E+03 -.590E-01 -.766E-01 0.352E+00 0.175E-03 0.728E-03 -.685E-02 0.161E+01 -.295E+01 -.769E+03 -.160E+01 0.292E+01 0.768E+03 -.154E-02 0.328E-01 0.458E+00 0.767E-04 0.371E-03 -.694E-02 0.266E+01 0.134E+02 -.770E+03 -.263E+01 -.133E+02 0.770E+03 -.347E-01 -.335E-01 0.441E+00 0.383E-03 0.769E-04 -.684E-02 -.296E+01 -.522E+01 -.779E+03 0.295E+01 0.521E+01 0.778E+03 0.326E-02 0.107E-01 0.473E+00 0.561E-03 -.324E-03 -.676E-02 0.332E+01 0.563E+01 -.776E+03 -.333E+01 -.565E+01 0.775E+03 0.155E-01 0.135E-01 0.465E+00 0.663E-03 0.751E-04 -.670E-02 0.663E+01 -.518E+01 -.771E+03 -.660E+01 0.519E+01 0.771E+03 -.278E-01 -.110E-01 0.483E+00 -.134E-03 -.161E-03 -.692E-02 -.147E+02 -.772E+01 -.757E+03 0.146E+02 0.770E+01 0.757E+03 0.521E-01 0.714E-02 0.437E+00 0.727E-04 -.254E-03 -.685E-02 -.928E+01 0.136E+02 -.746E+03 0.930E+01 -.136E+02 0.745E+03 0.247E-01 -.197E-01 0.438E+00 -.170E-03 0.113E-04 -.693E-02 -.275E+01 -.953E+01 -.741E+03 0.272E+01 0.948E+01 0.741E+03 0.435E-01 0.143E-01 0.241E+00 -.309E-04 -.465E-03 -.688E-02 -.979E+01 0.580E+01 -.769E+03 0.976E+01 -.582E+01 0.769E+03 0.137E-01 0.424E-01 0.471E+00 -.526E-03 0.487E-03 -.679E-02 -.650E+01 -.152E+02 -.767E+03 0.650E+01 0.152E+02 0.767E+03 0.812E-02 0.370E-01 0.476E+00 0.183E-03 -.626E-03 -.670E-02 -.235E+01 -.203E+01 -.777E+03 0.233E+01 0.203E+01 0.776E+03 0.327E-01 -.326E-02 0.504E+00 -.349E-03 0.380E-04 -.661E-02 0.265E+01 -.171E+02 -.765E+03 -.267E+01 0.170E+02 0.765E+03 0.365E-01 0.566E-01 0.442E+00 -.610E-03 -.461E-03 -.683E-02 -.373E+01 0.532E+01 -.774E+03 0.371E+01 -.528E+01 0.774E+03 -.125E-01 -.303E-01 0.421E+00 -.701E-03 0.426E-04 -.678E-02 -.714E+00 0.598E+02 -.243E+04 0.845E+00 -.599E+02 0.242E+04 -.753E-01 0.563E-01 0.120E+01 0.270E-03 -.640E-04 -.244E-02 0.246E+02 0.651E+02 -.259E+04 -.247E+02 -.653E+02 0.259E+04 -.739E-02 0.241E+00 0.103E+01 0.455E-03 -.265E-04 -.221E-02 0.813E+02 0.682E+02 -.251E+04 -.820E+02 -.693E+02 0.250E+04 0.551E+00 0.111E+01 0.252E+01 0.134E-03 0.237E-03 -.223E-02 -.160E+02 0.676E+02 -.258E+04 0.160E+02 -.679E+02 0.258E+04 -.346E-01 0.367E+00 0.113E+01 -.575E-04 0.201E-04 -.233E-02 0.191E+02 -.953E+02 -.247E+04 -.186E+02 0.964E+02 0.247E+04 -.338E+00 -.999E+00 0.165E+01 -.695E-04 -.100E-03 -.229E-02 0.111E+02 -.277E+02 -.261E+04 -.112E+02 0.278E+02 0.261E+04 0.923E-01 -.105E+00 0.910E+00 -.437E-03 -.283E-04 -.223E-02 0.570E+02 -.344E+02 -.258E+04 -.573E+02 0.346E+02 0.257E+04 0.300E+00 -.201E+00 0.106E+01 -.201E-03 0.226E-03 -.244E-02 0.744E+01 0.563E+01 -.263E+04 -.748E+01 -.565E+01 0.263E+04 0.338E-01 0.182E-02 0.935E+00 0.203E-03 -.994E-04 -.226E-02 0.146E+02 0.196E+02 -.262E+04 -.147E+02 -.198E+02 0.262E+04 0.864E-01 0.192E+00 0.100E+01 0.731E-04 0.139E-03 -.183E-02 0.235E+01 0.156E+02 -.261E+04 -.249E+01 -.156E+02 0.261E+04 0.207E+00 0.692E-02 0.104E+01 -.224E-03 0.399E-03 -.212E-02 -.242E+02 0.193E+02 -.262E+04 0.242E+02 -.194E+02 0.262E+04 -.440E-01 0.202E-01 0.992E+00 -.468E-03 0.171E-03 -.195E-02 -.768E+02 0.243E+02 -.253E+04 0.771E+02 -.242E+02 0.253E+04 -.382E+00 -.116E+00 0.123E+01 -.187E-03 0.400E-04 -.223E-02 -.135E+02 -.237E+02 -.263E+04 0.135E+02 0.237E+02 0.263E+04 0.743E-02 0.601E-01 0.934E+00 0.416E-03 -.255E-03 -.201E-02 -.502E+02 -.813E+02 -.251E+04 0.502E+02 0.812E+02 0.251E+04 -.147E+00 0.105E+00 0.110E+00 0.103E-03 -.373E-03 -.214E-02 -.522E+01 -.546E+02 -.261E+04 0.531E+01 0.547E+02 0.261E+04 -.124E+00 -.879E-01 0.922E+00 -.179E-03 -.256E-03 -.189E-02 -.338E+02 -.296E+02 -.261E+04 0.337E+02 0.297E+02 0.261E+04 0.250E-01 0.248E-02 0.932E+00 0.167E-03 -.342E-04 -.227E-02 -.129E+02 0.506E+02 -.271E+03 0.135E+02 -.505E+02 0.270E+03 -.578E-01 0.306E+00 0.932E-01 0.638E-05 -.172E-04 0.844E-04 -.409E+02 -.603E+02 -.213E+03 0.457E+02 0.669E+02 0.201E+03 -.267E+01 -.462E+01 0.872E+01 0.165E-04 0.518E-05 0.755E-04 -.444E+02 0.424E+02 -.314E+03 0.608E+02 -.502E+02 0.320E+03 -.104E+02 0.471E+01 -.352E+01 0.135E-04 -.813E-05 0.112E-03 0.205E+02 -.109E+03 -.330E+03 -.200E+02 0.130E+03 0.336E+03 -.564E+00 -.124E+02 -.340E+01 -.790E-05 0.296E-04 0.124E-03 -.846E+02 -.138E+03 -.148E+04 0.730E+02 0.137E+03 0.146E+04 0.114E+02 0.588E+01 0.879E+00 0.177E-03 0.282E-04 0.373E-03 0.203E+03 0.211E+02 -.182E+04 -.247E+03 -.521E+02 0.179E+04 0.381E+02 0.248E+02 0.185E+02 0.550E-05 0.628E-04 0.793E-03 -.395E+03 0.210E+03 -.166E+04 0.453E+03 -.237E+03 0.165E+04 -.442E+02 0.167E+02 0.134E+02 0.338E-03 -.121E-03 0.675E-03 0.358E+03 -.171E+03 -.176E+04 -.433E+03 0.214E+03 0.176E+04 0.464E+02 -.311E+02 0.950E+01 -.211E-03 0.143E-03 0.819E-03 -.504E+02 0.157E+03 -.190E+04 0.513E+02 -.158E+03 0.191E+04 0.110E+02 -.819E+01 -.173E+01 0.121E-03 -.554E-04 0.846E-03 ----------------------------------------------------------------------------------------------- -.491E+02 0.361E+01 -.449E+02 0.199E-12 -.199E-12 -.218E-10 0.491E+02 -.361E+01 0.452E+02 0.453E-03 0.571E-04 -.287E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01184 6.36818 0.04499 -0.001204 0.010974 -0.237547 9.62598 8.76856 0.04498 -0.000295 0.001059 -0.252882 8.24012 6.36818 0.04500 0.006458 0.005263 -0.227109 6.85425 8.76857 0.04497 0.003789 0.012554 -0.256582 12.39770 3.96778 0.04499 -0.006597 -0.005335 -0.235499 11.01184 1.56741 0.04498 0.000219 0.003091 -0.248365 9.62598 3.96779 0.04497 0.005842 0.003961 -0.254205 2.69665 1.56741 0.04498 -0.011393 0.003793 -0.248099 15.16943 8.76857 0.04499 0.000357 0.014759 -0.232328 13.78356 6.36818 0.04499 -0.006066 0.009520 -0.241125 12.39769 8.76856 0.04499 -0.007433 0.002205 -0.239207 5.46839 6.36818 0.04499 -0.002180 0.005795 -0.235961 8.24012 1.56740 0.04498 0.006723 -0.004421 -0.248292 6.85426 3.96779 0.04500 0.008805 0.001229 -0.229064 5.46839 1.56740 0.04500 0.002789 0.000041 -0.231331 4.08252 3.96779 0.04499 -0.003494 0.001290 -0.240193 12.39767 7.16826 2.30854 0.001881 -0.020259 0.228494 11.01181 4.76789 2.30852 0.004391 -0.009088 0.211935 9.62595 7.16827 2.30857 0.002356 -0.005005 0.261119 13.78359 4.76790 2.30861 0.059857 0.002355 0.297562 11.01180 9.56866 2.30855 -0.008919 -0.009181 0.234731 4.08251 2.36755 2.30859 0.017386 0.033704 0.277930 8.24010 9.56866 2.30851 0.015142 -0.005045 0.194421 12.39773 2.36755 2.30859 0.058906 0.041043 0.281279 8.24005 4.76789 2.30857 -0.029922 0.002588 0.257835 6.85420 7.16825 2.30858 -0.016338 -0.029705 0.264944 5.46832 4.76790 2.30864 -0.033850 -0.000226 0.331420 15.16940 7.16820 2.30859 0.008574 -0.075888 0.278763 9.62593 2.36752 2.30853 -0.008375 0.001918 0.216863 13.78354 9.56866 2.30854 0.003677 -0.009559 0.228024 6.85418 2.36754 2.30859 -0.044265 0.024451 0.270575 16.55525 9.56861 2.30857 -0.005568 -0.057074 0.253686 5.46687 3.16393 4.58027 -0.008747 0.004662 -0.041984 4.08629 5.56005 4.58510 -0.041585 0.008418 -0.143554 2.70181 3.16437 4.57691 0.035516 -0.003658 0.050562 12.39585 5.55961 4.56453 0.011540 0.003848 0.021392 6.85720 0.76240 4.56408 -0.001117 0.009895 0.039338 11.01180 7.96089 4.56598 -0.006158 0.005875 0.025935 4.08134 0.75947 4.56489 0.005210 -0.002180 0.017458 13.78378 7.96333 4.56292 0.002935 -0.004981 0.025105 9.62499 5.55900 4.56699 -0.000880 -0.021711 0.048052 8.24140 3.16174 4.56396 0.035204 -0.017413 -0.031059 6.85261 5.56426 4.57773 0.017789 -0.041590 -0.000402 11.01235 3.15860 4.56433 -0.016726 0.023988 0.054862 8.23882 7.96157 4.56590 0.004202 0.032971 0.005888 1.30777 0.76196 4.56176 0.015475 -0.004332 0.043950 5.46672 7.96010 4.57004 0.020850 -0.021015 0.067202 9.62739 0.76293 4.56583 -0.025217 0.004527 0.051078 6.87402 3.94346 6.86325 0.056053 -0.064601 0.154448 5.47115 1.53566 6.86382 -0.036269 0.076077 0.018575 4.07347 3.94116 6.89444 -0.059652 0.025772 -0.328311 8.24222 1.54750 6.87464 0.001294 0.113995 0.214072 5.46873 6.37007 6.88146 0.147611 0.079455 -0.449732 15.16235 8.76512 6.86535 0.042629 -0.067257 0.031182 13.76387 6.36385 6.86019 0.001087 0.006058 -0.120523 12.39478 8.75438 6.87015 -0.007381 -0.011990 -0.031677 2.69059 1.54011 6.86483 0.026506 0.048800 0.013793 12.38445 3.95238 6.86717 0.072965 0.007974 0.009017 11.01205 1.55247 6.87333 0.007729 -0.011200 -0.047478 9.63421 3.95175 6.87806 -0.121669 -0.018262 0.171568 9.62623 8.75030 6.87088 -0.000365 -0.008590 -0.019268 8.25619 6.35740 6.87924 -0.090496 0.000299 -0.006447 6.86057 8.76012 6.86769 -0.029570 -0.049114 0.002154 11.00981 6.35393 6.87369 0.001982 0.012538 -0.029718 8.11128 3.29670 9.32586 0.459691 0.458782 -0.655027 7.87193 5.31000 9.16813 2.135692 1.975682 -3.687998 5.47569 4.74610 9.41093 5.972879 -3.058218 1.912131 4.75824 5.89942 9.37707 -0.090613 9.312104 2.480380 7.60509 4.89996 9.93008 -0.118504 4.556286 -16.719064 4.70809 5.07921 9.15098 -6.287171 -6.299055 -3.914444 8.73087 3.87341 10.95134 14.178677 -10.225054 2.875864 6.48077 4.99959 11.17227 -28.263828 11.696404 8.142381 7.54455 4.38306 11.25477 11.931181 -8.484996 9.518505 ----------------------------------------------------------------------------------- total drift: 0.000328 0.000099 0.006048 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -439.5706888258 eV energy without entropy= -439.5698308905 energy(sigma->0) = -439.57040285 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.798 2 0.377 0.218 7.204 7.798 3 0.376 0.218 7.203 7.798 4 0.377 0.218 7.204 7.799 5 0.377 0.218 7.204 7.798 6 0.377 0.217 7.205 7.799 7 0.377 0.218 7.204 7.798 8 0.376 0.218 7.204 7.798 9 0.377 0.218 7.204 7.798 10 0.377 0.218 7.203 7.798 11 0.377 0.218 7.203 7.798 12 0.377 0.218 7.203 7.798 13 0.377 0.218 7.204 7.799 14 0.377 0.218 7.203 7.798 15 0.377 0.218 7.204 7.798 16 0.377 0.218 7.203 7.798 17 0.367 0.277 7.198 7.842 18 0.367 0.277 7.199 7.843 19 0.367 0.277 7.198 7.842 20 0.366 0.276 7.200 7.841 21 0.367 0.277 7.198 7.843 22 0.367 0.276 7.199 7.841 23 0.367 0.277 7.199 7.843 24 0.367 0.277 7.197 7.842 25 0.367 0.276 7.199 7.842 26 0.367 0.276 7.199 7.842 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.200 7.842 29 0.367 0.278 7.197 7.842 30 0.367 0.277 7.198 7.842 31 0.367 0.276 7.199 7.842 32 0.367 0.278 7.197 7.842 33 0.364 0.272 7.195 7.832 34 0.364 0.270 7.200 7.834 35 0.365 0.273 7.192 7.829 36 0.365 0.273 7.197 7.835 37 0.365 0.272 7.197 7.835 38 0.365 0.272 7.197 7.834 39 0.365 0.272 7.197 7.835 40 0.365 0.273 7.197 7.835 41 0.365 0.272 7.198 7.835 42 0.366 0.272 7.199 7.837 43 0.365 0.272 7.197 7.833 44 0.365 0.273 7.197 7.835 45 0.365 0.272 7.200 7.836 46 0.366 0.273 7.197 7.836 47 0.365 0.273 7.193 7.832 48 0.366 0.273 7.197 7.836 49 0.371 0.216 7.214 7.801 50 0.375 0.214 7.206 7.794 51 0.356 0.208 7.213 7.778 52 0.371 0.216 7.201 7.788 53 0.364 0.212 7.221 7.798 54 0.376 0.215 7.203 7.794 55 0.375 0.212 7.211 7.799 56 0.376 0.216 7.201 7.793 57 0.375 0.214 7.203 7.792 58 0.375 0.213 7.204 7.793 59 0.375 0.214 7.203 7.792 60 0.371 0.217 7.201 7.789 61 0.376 0.216 7.201 7.793 62 0.380 0.218 7.210 7.808 63 0.375 0.215 7.202 7.792 64 0.376 0.216 7.201 7.793 65 0.687 0.081 0.029 0.797 66 1.207 0.808 0.428 2.443 67 1.313 0.840 0.468 2.622 68 1.346 0.871 0.488 2.705 69 0.148 0.687 0.000 0.835 70 0.145 0.667 0.000 0.812 71 0.157 0.649 0.000 0.806 72 0.158 0.672 0.000 0.831 73 0.481 0.780 0.294 1.555 -------------------------------------------------- tot 29.35 21.75 462.59 513.70 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): 6457.674 User time (sec): 5226.563 System time (sec): 1231.111 Elapsed time (sec): 6462.452 Maximum memory used (kb): 216024. Average memory used (kb): N/A Minor page faults: 349034 Major page faults: 10 Voluntary context switches: 3584