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 2024.09.17 17:13:04 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 0.660 0.662 0.002- 3 2.77 10 2.77 11 2.77 7 2.77 2 2.77 5 2.77 17 2.78 19 2.78 18 2.78 2 0.410 0.912 0.002- 11 2.77 4 2.77 15 2.77 8 2.77 1 2.77 3 2.77 23 2.78 21 2.78 19 2.78 3 0.410 0.662 0.002- 1 2.77 7 2.77 14 2.77 2 2.77 12 2.77 4 2.77 19 2.78 25 2.78 26 2.78 4 0.160 0.912 0.002- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.78 32 2.78 26 2.79 5 0.910 0.412 0.002- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.910 0.162 0.002- 5 2.77 7 2.77 13 2.77 8 2.77 9 2.77 4 2.77 29 2.78 24 2.78 32 2.79 7 0.660 0.412 0.002- 5 2.77 6 2.77 1 2.77 3 2.77 13 2.77 14 2.77 18 2.78 29 2.78 25 2.79 8 0.160 0.162 0.002- 4 2.77 6 2.77 2 2.77 5 2.77 16 2.77 15 2.77 24 2.78 23 2.78 22 2.78 9 0.910 0.912 0.002- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 30 2.78 32 2.78 28 2.79 10 0.910 0.662 0.002- 1 2.77 11 2.77 5 2.77 12 2.77 16 2.77 9 2.77 17 2.78 20 2.78 28 2.78 11 0.660 0.912 0.002- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 30 2.78 21 2.78 17 2.78 12 0.160 0.662 0.002- 14 2.77 3 2.77 16 2.77 10 2.77 9 2.77 4 2.77 26 2.78 28 2.78 27 2.79 13 0.660 0.162 0.002- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.78 30 2.78 31 2.79 14 0.410 0.412 0.002- 13 2.77 15 2.77 3 2.77 7 2.77 12 2.77 16 2.77 31 2.78 25 2.78 27 2.79 15 0.410 0.162 0.002- 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 8 2.77 31 2.78 22 2.78 21 2.78 16 0.160 0.412 0.002- 15 2.77 8 2.77 5 2.77 12 2.77 10 2.77 14 2.77 20 2.78 22 2.78 27 2.79 17 0.743 0.745 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 18 2.77 21 2.77 19 2.77 20 2.77 28 2.77 10 2.78 1 2.78 11 2.78 18 0.743 0.495 0.080- 36 2.76 41 2.76 44 2.77 29 2.77 17 2.77 24 2.77 19 2.77 25 2.77 20 2.77 5 2.78 7 2.78 1 2.78 19 0.493 0.745 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 41 2.77 17 2.77 25 2.77 18 2.77 26 2.77 3 2.78 1 2.78 2 2.78 20 0.993 0.495 0.080- 36 2.76 35 2.77 28 2.77 27 2.77 34 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.78 10 2.78 5 2.78 21 0.493 0.995 0.080- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 17 2.77 31 2.77 22 2.77 30 2.77 11 2.78 2 2.78 15 2.78 22 0.243 0.245 0.080- 35 2.76 39 2.77 31 2.77 24 2.77 20 2.77 27 2.77 21 2.77 33 2.77 23 2.77 16 2.78 15 2.78 8 2.78 23 0.243 0.995 0.080- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77 26 2.77 4 2.78 2 2.78 8 2.78 24 0.993 0.245 0.080- 44 2.76 46 2.76 35 2.77 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.78 5 2.78 8 2.78 6 2.78 25 0.493 0.495 0.080- 41 2.76 42 2.77 26 2.77 27 2.77 19 2.77 31 2.77 18 2.77 29 2.77 43 2.77 14 2.78 3 2.78 7 2.79 26 0.243 0.745 0.080- 45 2.76 47 2.77 25 2.77 28 2.77 27 2.77 32 2.77 19 2.77 23 2.77 43 2.78 12 2.78 3 2.78 4 2.79 27 0.243 0.495 0.080- 34 2.77 28 2.77 20 2.77 26 2.77 43 2.77 25 2.77 22 2.77 31 2.77 33 2.77 16 2.79 12 2.79 14 2.79 28 0.993 0.745 0.080- 40 2.76 47 2.77 27 2.77 20 2.77 26 2.77 32 2.77 17 2.77 30 2.77 34 2.77 12 2.78 10 2.78 9 2.79 29 0.743 0.245 0.080- 44 2.76 42 2.76 48 2.76 18 2.77 30 2.77 24 2.77 31 2.77 25 2.77 32 2.77 13 2.78 6 2.78 7 2.78 30 0.743 0.995 0.080- 37 2.76 48 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77 28 2.77 9 2.78 11 2.78 13 2.78 31 0.493 0.245 0.080- 42 2.76 37 2.76 22 2.77 33 2.77 27 2.77 21 2.77 25 2.77 29 2.77 30 2.77 15 2.78 14 2.78 13 2.79 32 0.993 0.995 0.080- 46 2.76 48 2.76 26 2.77 28 2.77 30 2.77 23 2.77 29 2.77 24 2.78 47 2.78 9 2.78 4 2.78 6 2.79 33 0.327 0.328 0.158- 43 2.77 34 2.77 31 2.77 42 2.77 35 2.77 22 2.77 37 2.77 27 2.77 39 2.78 51 2.79 49 2.80 50 2.80 34 0.077 0.578 0.158- 47 2.76 43 2.77 27 2.77 33 2.77 35 2.77 20 2.77 28 2.77 40 2.78 36 2.78 55 2.79 53 2.80 51 2.81 35 0.077 0.328 0.158- 22 2.76 24 2.77 20 2.77 34 2.77 36 2.77 33 2.77 39 2.77 46 2.78 44 2.78 51 2.78 58 2.80 57 2.81 36 0.827 0.578 0.158- 18 2.76 20 2.76 17 2.77 35 2.77 44 2.77 41 2.77 38 2.77 34 2.78 40 2.78 55 2.78 64 2.81 58 2.81 37 0.577 0.078 0.158- 30 2.76 21 2.76 31 2.76 48 2.77 40 2.77 42 2.77 33 2.77 39 2.78 38 2.78 50 2.80 52 2.81 56 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 2.77 36 2.77 39 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.327 0.078 0.158- 23 2.76 21 2.76 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 37 2.78 33 2.78 50 2.80 57 2.80 61 2.81 40 0.827 0.828 0.158- 17 2.76 28 2.76 30 2.76 37 2.77 38 2.77 47 2.77 48 2.77 34 2.78 36 2.78 55 2.79 54 2.80 56 2.81 41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.77 44 2.77 19 2.77 36 2.77 43 2.77 38 2.77 45 2.78 62 2.80 64 2.80 60 2.83 42 0.577 0.328 0.158- 29 2.76 31 2.76 41 2.77 25 2.77 44 2.77 48 2.77 37 2.77 33 2.77 43 2.77 49 2.80 60 2.82 52 2.82 43 0.326 0.578 0.158- 47 2.76 34 2.77 33 2.77 27 2.77 45 2.77 41 2.77 42 2.77 25 2.77 26 2.78 62 2.80 53 2.81 49 2.81 44 0.827 0.328 0.158- 29 2.76 24 2.76 48 2.77 46 2.77 18 2.77 42 2.77 41 2.77 36 2.77 35 2.78 58 2.79 59 2.81 60 2.82 45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.77 47 2.77 39 2.77 43 2.77 38 2.77 46 2.77 41 2.78 63 2.80 61 2.80 62 2.81 46 0.076 0.078 0.158- 32 2.76 23 2.76 24 2.76 48 2.77 44 2.77 45 2.77 39 2.77 35 2.78 47 2.78 57 2.80 59 2.80 63 2.81 47 0.077 0.827 0.158- 43 2.76 34 2.76 28 2.77 26 2.77 45 2.77 40 2.77 46 2.78 32 2.78 48 2.78 54 2.80 63 2.80 53 2.80 48 0.827 0.078 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77 47 2.78 54 2.80 59 2.80 52 2.81 49 0.413 0.409 0.237- 52 2.75 60 2.76 50 2.78 62 2.79 42 2.80 33 2.80 53 2.80 51 2.80 43 2.81 50 0.411 0.159 0.237- 56 2.76 61 2.76 52 2.77 51 2.77 57 2.78 49 2.78 39 2.80 37 2.80 33 2.80 51 0.160 0.409 0.237- 57 2.76 58 2.77 50 2.77 35 2.78 33 2.79 53 2.80 55 2.80 49 2.80 34 2.81 52 0.661 0.160 0.237- 54 2.75 49 2.75 56 2.77 59 2.77 60 2.77 50 2.77 37 2.81 48 2.81 42 2.82 53 0.160 0.661 0.238- 68 2.54 54 2.78 63 2.78 55 2.79 62 2.80 51 2.80 49 2.80 47 2.80 34 2.80 43 2.81 54 0.909 0.912 0.237- 52 2.75 59 2.76 56 2.77 53 2.78 55 2.78 63 2.79 47 2.80 40 2.80 48 2.80 55 0.908 0.661 0.236- 64 2.75 56 2.76 58 2.77 54 2.78 36 2.78 53 2.79 40 2.79 34 2.79 51 2.80 56 0.660 0.911 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81 37 2.81 57 0.161 0.160 0.237- 63 2.75 51 2.76 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.81 58 0.910 0.410 0.237- 60 2.76 59 2.77 51 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80 36 2.81 59 0.911 0.160 0.237- 54 2.76 58 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.80 44 2.81 60 0.661 0.410 0.238- 65 2.71 49 2.76 58 2.76 59 2.77 52 2.77 64 2.77 62 2.77 44 2.82 42 2.82 41 2.83 61 0.411 0.910 0.237- 62 2.76 50 2.76 63 2.76 56 2.77 64 2.77 57 2.77 38 2.80 45 2.80 39 2.81 62 0.412 0.661 0.237- 66 2.24 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 53 2.80 41 2.80 43 2.80 45 2.81 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 53 2.78 54 2.79 47 2.80 45 2.80 46 2.81 64 0.660 0.660 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81 38 2.81 65 0.593 0.341 0.319- 71 1.39 66 2.25 60 2.71 66 0.450 0.571 0.308- 69 1.07 62 2.24 65 2.25 67 0.251 0.511 0.325- 70 1.03 68 1.49 72 1.55 68 0.131 0.656 0.324- 70 0.94 67 1.49 53 2.54 69 0.443 0.559 0.344- 66 1.07 70 0.150 0.569 0.313- 68 0.94 67 1.03 71 0.622 0.358 0.365- 65 1.39 72 0.328 0.478 0.372- 67 1.55 73 0.463 0.461 0.382- 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 : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 position of ions in fractional coordinates (direct lattice) 0.659824830 0.662083360 0.001838200 0.409826440 0.912100420 0.001822530 0.409870730 0.662065710 0.001864220 0.159848210 0.912116610 0.001852450 0.909823750 0.412048990 0.001849580 0.909828900 0.162086600 0.001826350 0.659882550 0.412063560 0.001829740 0.159820060 0.162050420 0.001816610 0.909818850 0.912111260 0.001865120 0.909807160 0.662081990 0.001852450 0.659806340 0.912077910 0.001854770 0.159844870 0.662068360 0.001839210 0.659869150 0.162062640 0.001832040 0.409873980 0.412053130 0.001869810 0.409848920 0.162060060 0.001857380 0.159839130 0.412046410 0.001856120 0.743184120 0.745356760 0.080210280 0.743186490 0.495360780 0.080218440 0.493131210 0.745454940 0.080220310 0.993324680 0.495397000 0.080247820 0.493159790 0.995337300 0.080224890 0.243202260 0.245424300 0.080237010 0.243246510 0.995350810 0.080182500 0.993301380 0.245407840 0.080224200 0.492992790 0.495485780 0.080266590 0.243150600 0.745235320 0.080272240 0.243101330 0.495433110 0.080336580 0.993371230 0.745143840 0.080280630 0.743181460 0.245378890 0.080203680 0.743197340 0.995313820 0.080221150 0.493020580 0.245421020 0.080246170 0.993339340 0.995090920 0.080276720 0.326850780 0.328302240 0.158187540 0.077077870 0.577950020 0.158167740 0.076969820 0.328197490 0.157889930 0.826808900 0.577678950 0.157649850 0.576975850 0.078234460 0.157731030 0.576797240 0.827846270 0.157750590 0.326721340 0.077968750 0.157694520 0.826658210 0.828183920 0.157678990 0.576922320 0.577587450 0.157793440 0.576809710 0.328239650 0.157774020 0.326467690 0.578197520 0.158294630 0.826791990 0.327827180 0.157783360 0.326699840 0.828040830 0.157718660 0.076468700 0.078104580 0.157627520 0.077193950 0.827236620 0.158202390 0.826731860 0.078343110 0.157688020 0.412950480 0.408975580 0.237315900 0.411181150 0.159137000 0.236862240 0.160272480 0.408570620 0.237022250 0.660770260 0.160178770 0.237385040 0.159664390 0.661235250 0.237626620 0.909017860 0.911867310 0.236808520 0.908011110 0.661300670 0.236482370 0.660027690 0.910592970 0.236988980 0.160578390 0.159637260 0.236880140 0.909857470 0.410234490 0.236931070 0.910651720 0.160390610 0.237082320 0.661080470 0.410021360 0.237793740 0.410695700 0.910154600 0.237023550 0.411894560 0.661039440 0.237126200 0.160844140 0.911310780 0.236935470 0.660381960 0.660429590 0.237101610 0.593158300 0.341334290 0.319499720 0.449882850 0.571172660 0.308215170 0.250817570 0.511077140 0.325028990 0.131329040 0.656377280 0.324180780 0.442768320 0.558567900 0.344352500 0.149925680 0.568841610 0.313324510 0.621823100 0.358244540 0.364870290 0.327824280 0.477669720 0.371882420 0.463284150 0.461249060 0.382032910 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) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420549 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 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 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) 0.65982483 0.66208336 0.00183820 0.40982644 0.91210042 0.00182253 0.40987073 0.66206571 0.00186422 0.15984821 0.91211661 0.00185245 0.90982375 0.41204899 0.00184958 0.90982890 0.16208660 0.00182635 0.65988255 0.41206356 0.00182974 0.15982006 0.16205042 0.00181661 0.90981885 0.91211126 0.00186512 0.90980716 0.66208199 0.00185245 0.65980634 0.91207791 0.00185477 0.15984487 0.66206836 0.00183921 0.65986915 0.16206264 0.00183204 0.40987398 0.41205313 0.00186981 0.40984892 0.16206006 0.00185738 0.15983913 0.41204641 0.00185612 0.74318412 0.74535676 0.08021028 0.74318649 0.49536078 0.08021844 0.49313121 0.74545494 0.08022031 0.99332468 0.49539700 0.08024782 0.49315979 0.99533730 0.08022489 0.24320226 0.24542430 0.08023701 0.24324651 0.99535081 0.08018250 0.99330138 0.24540784 0.08022420 0.49299279 0.49548578 0.08026659 0.24315060 0.74523532 0.08027224 0.24310133 0.49543311 0.08033658 0.99337123 0.74514384 0.08028063 0.74318146 0.24537889 0.08020368 0.74319734 0.99531382 0.08022115 0.49302058 0.24542102 0.08024617 0.99333934 0.99509092 0.08027672 0.32685078 0.32830224 0.15818754 0.07707787 0.57795002 0.15816774 0.07696982 0.32819749 0.15788993 0.82680890 0.57767895 0.15764985 0.57697585 0.07823446 0.15773103 0.57679724 0.82784627 0.15775059 0.32672134 0.07796875 0.15769452 0.82665821 0.82818392 0.15767899 0.57692232 0.57758745 0.15779344 0.57680971 0.32823965 0.15777402 0.32646769 0.57819752 0.15829463 0.82679199 0.32782718 0.15778336 0.32669984 0.82804083 0.15771866 0.07646870 0.07810458 0.15762752 0.07719395 0.82723662 0.15820239 0.82673186 0.07834311 0.15768802 0.41295048 0.40897558 0.23731590 0.41118115 0.15913700 0.23686224 0.16027248 0.40857062 0.23702225 0.66077026 0.16017877 0.23738504 0.15966439 0.66123525 0.23762662 0.90901786 0.91186731 0.23680852 0.90801111 0.66130067 0.23648237 0.66002769 0.91059297 0.23698898 0.16057839 0.15963726 0.23688014 0.90985747 0.41023449 0.23693107 0.91065172 0.16039061 0.23708232 0.66108047 0.41002136 0.23779374 0.41069570 0.91015460 0.23702355 0.41189456 0.66103944 0.23712620 0.16084414 0.91131078 0.23693547 0.66038196 0.66042959 0.23710161 0.59315830 0.34133429 0.31949972 0.44988285 0.57117266 0.30821517 0.25081757 0.51107714 0.32502899 0.13132904 0.65637728 0.32418078 0.44276832 0.55856790 0.34435250 0.14992568 0.56884161 0.31332451 0.62182310 0.35824454 0.36487029 0.32782428 0.47766972 0.37188242 0.46328415 0.46124906 0.38203291 position of ions in cartesian coordinates (Angst): 10.98563637 6.35701734 0.05340414 9.59988634 8.75756519 0.05294889 8.21432273 6.35684787 0.05416009 6.82849277 8.75772064 0.05381814 12.37129632 3.95630329 0.05373476 10.98569967 1.55628036 0.05305987 9.60030431 3.95644318 0.05315836 2.67022705 1.55593297 0.05277690 15.14331165 8.75766927 0.05418624 13.75715755 6.35700419 0.05381814 12.37126340 8.75734906 0.05388554 5.44232603 6.35687332 0.05343349 8.21428841 1.55605030 0.05322518 6.82842680 3.95634304 0.05432249 5.44232514 1.55602553 0.05396137 4.05627848 3.95627852 0.05392476 12.37145422 7.15656991 2.33030215 10.98564054 4.75622446 2.33053921 9.59968718 7.15751258 2.33059354 13.75909811 4.75657222 2.33139277 10.98521415 9.55676711 2.33072660 4.05685590 2.35645030 2.33107872 8.21452582 9.55689682 2.32949507 12.37303764 2.35629226 2.33070655 8.21246126 4.75742465 2.33193809 6.82696002 7.15540390 2.33210223 5.44164798 4.75691894 2.33397147 15.14407306 7.15452555 2.33234598 9.59982293 2.35601429 2.33011040 13.75722499 9.55654166 2.33061795 6.82654814 2.35641881 2.33134484 16.52928837 9.55440148 2.33223239 5.44368820 3.15220584 4.59572967 4.05839096 5.54920803 4.59515443 2.67270263 3.15120008 4.58708338 12.36908031 5.54660534 4.58010848 6.83056155 0.75117100 4.58246696 10.98401612 7.94859592 4.58303522 4.05454219 0.74861977 4.58140625 13.75607113 7.95183788 4.58095507 9.59810587 5.54572680 4.58428012 8.21461058 3.15160488 4.58371592 6.82472265 5.55158441 4.59884090 10.98385230 3.14764453 4.58398727 8.21229010 7.95046400 4.58210758 1.28076948 0.74992395 4.57945974 5.44158547 7.94274234 4.59616110 9.60018344 0.75221421 4.58121741 6.84547540 3.92679383 6.89459943 5.44089160 1.52795966 6.88141951 4.04181513 3.92290559 6.88606819 8.21383579 1.53796226 6.89660812 5.43570677 6.34887418 6.90362660 15.13307883 8.75532698 6.87985882 13.73291372 6.34950232 6.87038337 12.36548579 8.74309136 6.88510162 2.66525735 1.53276293 6.88193955 12.36161158 3.93888130 6.88341919 10.98542055 1.53999625 6.88781337 9.60226470 3.93683493 6.90848184 9.59873719 8.73888233 6.88610596 8.23107166 6.34699411 6.88908819 6.83506747 8.74998343 6.88354702 10.98264562 6.34113861 6.88837379 8.46845521 3.27733354 9.28223768 8.15407207 5.48413497 8.95439427 5.61391903 4.90712566 9.44287631 5.09462570 6.30223021 9.41823376 8.00532016 5.36310991 10.00427089 4.81555525 5.46175330 9.10283293 8.88000005 3.43969792 10.60036219 6.28249230 4.58636310 10.80408149 7.69329507 4.42869954 11.09897771 -------------------------------------------------------------------------------------------------------- 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 4599 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4239258E+04 (-0.2539355E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14332.611618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012053 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66439037 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -406303.69574258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.04064454 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00166462 eigenvalues EBANDS = 2477.72110699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4239.25830123 eV energy without entropy = 4239.25663661 energy(sigma->0) = 4239.25774636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.4339689E+04 (-0.3936578E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14332.611618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012053 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66439037 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -406303.69574258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.04064454 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00224348 eigenvalues EBANDS = -1861.96383976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.43055362 eV energy without entropy = -100.42831014 energy(sigma->0) = -100.42980579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3236226E+03 (-0.3028494E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14332.611618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012053 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66439037 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -406303.69574258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.04064454 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00552664 eigenvalues EBANDS = -2185.59425019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.05319393 eV energy without entropy = -424.05872057 energy(sigma->0) = -424.05503614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8629547E+01 (-0.8524852E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14332.611618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012053 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66439037 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -406303.69574258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.04064454 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00977614 eigenvalues EBANDS = -2194.22804650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.68274074 eV energy without entropy = -432.69251688 energy(sigma->0) = -432.68599945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.3078962E+00 (-0.3069980E+00) number of electron 674.0000010 magnetization 69.8226064 augmentation part 188.5481049 magnetization 54.2558529 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14332.611618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10257E+02 rms(broyden)= 0.10257E+02 rms(prec ) = 0.10327E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66439037 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -406303.69574258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.04064454 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00987353 eigenvalues EBANDS = -2194.53604004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.99063689 eV energy without entropy = -433.00051042 energy(sigma->0) = -432.99392807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9672 total energy-change (2. order) : 0.5222078E+02 (-0.1096235E+02) number of electron 674.0000011 magnetization 67.0640482 augmentation part 199.4604393 magnetization 49.9523965 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.652656 electrons x Angstroem Tr[quadrupol] -14321.560734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012462 eV added-field ion interaction 1.393432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73610E+01 rms(broyden)= 0.73603E+01 rms(prec ) = 0.78918E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9156 0.9156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.03330821 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405522.13289091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.14473315 PAW double counting = 52297.62509223 -50589.42696915 entropy T*S EENTRO = 0.00644272 eigenvalues EBANDS = -2841.69388456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.76985474 eV energy without entropy = -380.77629745 energy(sigma->0) = -380.77200231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11603 total energy-change (2. order) :-0.4688437E+03 (-0.5261567E+02) number of electron 674.0000009 magnetization 65.5673321 augmentation part 180.6715273 magnetization 46.5424744 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -7.038290 electrons x Angstroem Tr[quadrupol] -14341.168818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.449248 eV added-field ion interaction -120.025357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15829E+02 rms(broyden)= 0.15828E+02 rms(prec ) = 0.21089E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6033 1.0728 0.1339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1232.17773269 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -406359.53045450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.33389474 PAW double counting = 56452.12171041 -54777.32080197 entropy T*S EENTRO = -0.00023573 eigenvalues EBANDS = -2305.06971310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -849.61355389 eV energy without entropy = -849.61331816 energy(sigma->0) = -849.61347531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9929 total energy-change (2. order) : 0.3520788E+03 (-0.1064590E+02) number of electron 674.0000011 magnetization 62.6535272 augmentation part 195.1393302 magnetization 50.8497630 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.396446 electrons x Angstroem Tr[quadrupol] -14336.683108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.057050 eV added-field ion interaction 36.313320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91860E+01 rms(broyden)= 0.91857E+01 rms(prec ) = 0.10325E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6348 1.4168 0.3279 0.1598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.90860759 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -406110.59394083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.91367627 PAW double counting = 58557.04660556 -56906.51573122 entropy T*S EENTRO = 0.00980045 eigenvalues EBANDS = -2334.97806492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.53473351 eV energy without entropy = -497.54453396 energy(sigma->0) = -497.53800033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10180 total energy-change (2. order) : 0.6977229E+02 (-0.7431907E+01) number of electron 674.0000010 magnetization 60.1667789 augmentation part 199.6543708 magnetization 49.0349679 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.935318 electrons x Angstroem Tr[quadrupol] -14314.567477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025593 eV added-field ion interaction -29.903400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62360E+01 rms(broyden)= 0.62358E+01 rms(prec ) = 0.85779E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7091 1.6749 0.6874 0.3539 0.1202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.72334430 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405426.76714211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.17388442 PAW double counting = 61536.63593485 -59916.90107871 entropy T*S EENTRO = -0.00926686 eigenvalues EBANDS = -2857.29242803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.76243858 eV energy without entropy = -427.75317171 energy(sigma->0) = -427.75934962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10295 total energy-change (2. order) : 0.5833850E+02 (-0.3414567E+01) number of electron 674.0000010 magnetization 57.8535421 augmentation part 200.0569848 magnetization 41.4132691 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.764284 electrons x Angstroem Tr[quadrupol] -14345.033509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.091064 eV added-field ion interaction -35.350660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23242E+01 rms(broyden)= 0.23240E+01 rms(prec ) = 0.28655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7379 1.9133 0.6572 0.6572 0.3404 0.1217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.21061355 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -406100.06003030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14800010 PAW double counting = 61787.52100552 -60161.22696819 entropy T*S EENTRO = -0.02476414 eigenvalues EBANDS = -2130.66610502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.42393491 eV energy without entropy = -369.39917077 energy(sigma->0) = -369.41568020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10337 total energy-change (2. order) :-0.2850456E+01 (-0.1277390E+01) number of electron 674.0000011 magnetization 56.5218376 augmentation part 201.1503825 magnetization 40.0546163 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.315616 electrons x Angstroem Tr[quadrupol] -14343.434281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002914 eV added-field ion interaction -9.149000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29588E+01 rms(broyden)= 0.29584E+01 rms(prec ) = 0.36636E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7182 2.1572 0.6746 0.5214 0.5214 0.3123 0.1220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.50042369 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -406019.23566317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.33958982 PAW double counting = 62559.45228107 -60939.28551864 entropy T*S EENTRO = 0.01056379 eigenvalues EBANDS = -2232.73038064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.27439050 eV energy without entropy = -372.28495429 energy(sigma->0) = -372.27791176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10040 total energy-change (2. order) : 0.3212888E+01 (-0.3576918E+00) number of electron 674.0000011 magnetization 55.3365912 augmentation part 201.0521639 magnetization 39.0918610 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.094620 electrons x Angstroem Tr[quadrupol] -14339.183939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000262 eV added-field ion interaction 3.589739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17826E+01 rms(broyden)= 0.17825E+01 rms(prec ) = 0.21086E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6759 2.1514 0.5764 0.5764 0.6168 0.1219 0.3883 0.2998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.24181476 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405942.18474223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.13681912 PAW double counting = 63027.80523014 -61412.00833368 entropy T*S EENTRO = -0.00319738 eigenvalues EBANDS = -2314.72340711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.06150280 eV energy without entropy = -369.05830541 energy(sigma->0) = -369.06043700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) :-0.1112234E+01 (-0.1956664E+00) number of electron 674.0000011 magnetization 53.9038741 augmentation part 200.9954552 magnetization 38.6212077 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.271020 electrons x Angstroem Tr[quadrupol] -14334.574538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002149 eV added-field ion interaction 10.282142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14619E+01 rms(broyden)= 0.14618E+01 rms(prec ) = 0.15542E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6677 2.0690 0.7030 0.7030 0.6021 0.6021 0.1219 0.3078 0.2321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.93233037 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405857.88073752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.84716795 PAW double counting = 63050.42517617 -61434.56662291 entropy T*S EENTRO = -0.01134816 eigenvalues EBANDS = -2405.59401637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.17373688 eV energy without entropy = -370.16238872 energy(sigma->0) = -370.16995416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10242 total energy-change (2. order) :-0.2904893E+01 (-0.1250161E+00) number of electron 674.0000011 magnetization 52.6992516 augmentation part 200.9323552 magnetization 36.6582458 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.434364 electrons x Angstroem Tr[quadrupol] -14330.993736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005520 eV added-field ion interaction 11.295251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10599E+01 rms(broyden)= 0.10599E+01 rms(prec ) = 0.11045E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6591 2.0535 0.8823 0.8823 0.5040 0.5040 0.4651 0.3201 0.1219 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.94206888 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405791.61031020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.52662613 PAW double counting = 62839.92998992 -61221.27884705 entropy T*S EENTRO = -0.00126772 eigenvalues EBANDS = -2476.26120315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.07862962 eV energy without entropy = -373.07736189 energy(sigma->0) = -373.07820704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10282 total energy-change (2. order) :-0.3877324E+01 (-0.8125575E-01) number of electron 674.0000011 magnetization 48.5607499 augmentation part 200.8058190 magnetization 32.7025627 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.551603 electrons x Angstroem Tr[quadrupol] -14331.220963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008901 eV added-field ion interaction 32.447534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86917E+00 rms(broyden)= 0.86915E+00 rms(prec ) = 0.89026E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7377 2.0262 1.3185 1.3185 0.6762 0.5500 0.5500 0.1219 0.3234 0.2962 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.09097015 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405785.69115943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.68402488 PAW double counting = 62783.07975116 -61163.13044642 entropy T*S EENTRO = -0.00766720 eigenvalues EBANDS = -2505.65573988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.95595317 eV energy without entropy = -376.94828597 energy(sigma->0) = -376.95339743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11944 total energy-change (2. order) :-0.9714595E+01 (-0.2728167E+00) number of electron 674.0000011 magnetization 46.7277660 augmentation part 200.5879529 magnetization 32.1327075 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.908497 electrons x Angstroem Tr[quadrupol] -14327.779959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024147 eV added-field ion interaction 61.573403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10110E+01 rms(broyden)= 0.10110E+01 rms(prec ) = 0.10822E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7255 1.8660 1.8660 0.8893 0.8893 0.5727 0.5727 0.4368 0.1219 0.3156 0.2518 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.20159416 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405714.01949707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.28851101 PAW double counting = 62879.07848603 -61258.74250508 entropy T*S EENTRO = 0.00142550 eigenvalues EBANDS = -2610.15287582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.67054769 eV energy without entropy = -386.67197319 energy(sigma->0) = -386.67102285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10630 total energy-change (2. order) :-0.1580604E+01 (-0.6935168E-01) number of electron 674.0000011 magnetization 45.4863112 augmentation part 200.5629698 magnetization 31.3309093 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.970550 electrons x Angstroem Tr[quadrupol] -14326.818720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027558 eV added-field ion interaction 71.570586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81782E+00 rms(broyden)= 0.81780E+00 rms(prec ) = 0.88777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7132 1.8575 1.8575 0.9971 0.9971 0.5807 0.5807 0.5138 0.1219 0.3267 0.2859 0.2466 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.19536604 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405689.45525947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.48459681 PAW double counting = 62864.25474704 -61243.58143627 entropy T*S EENTRO = -0.00485072 eigenvalues EBANDS = -2645.81862878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.25115176 eV energy without entropy = -388.24630104 energy(sigma->0) = -388.24953485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10364 total energy-change (2. order) :-0.1341456E+01 (-0.3318499E-01) number of electron 674.0000011 magnetization 43.2743889 augmentation part 200.4800004 magnetization 29.4069394 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.992658 electrons x Angstroem Tr[quadrupol] -14327.173216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028828 eV added-field ion interaction 70.239159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63696E+00 rms(broyden)= 0.63695E+00 rms(prec ) = 0.65890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7361 2.0387 2.0387 1.0085 1.0085 0.5698 0.5698 0.5855 0.5855 0.1219 0.3122 0.3122 0.1958 0.2217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.86266946 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405702.83190230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.56533568 PAW double counting = 62812.77466337 -61191.63097887 entropy T*S EENTRO = -0.00926476 eigenvalues EBANDS = -2631.99744435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.59260819 eV energy without entropy = -389.58334343 energy(sigma->0) = -389.58951994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11405 total energy-change (2. order) :-0.3475314E+01 (-0.6412532E-01) number of electron 674.0000011 magnetization 38.3717242 augmentation part 200.4168418 magnetization 25.3214045 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.983399 electrons x Angstroem Tr[quadrupol] -14327.131271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028292 eV added-field ion interaction 66.649898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63157E+00 rms(broyden)= 0.63156E+00 rms(prec ) = 0.65356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7998 2.4551 2.4551 1.1081 1.1081 0.9062 0.5645 0.5645 0.6056 0.1219 0.3162 0.3162 0.2651 0.1955 0.2146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.27394299 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405708.81552021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.97628628 PAW double counting = 62727.30475871 -61105.56575444 entropy T*S EENTRO = -0.01588256 eigenvalues EBANDS = -2623.90006695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.06792260 eV energy without entropy = -393.05204004 energy(sigma->0) = -393.06262841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12810 total energy-change (2. order) :-0.4957430E+01 (-0.2010223E+00) number of electron 674.0000011 magnetization 33.7131008 augmentation part 200.3959050 magnetization 22.2911447 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.925580 electrons x Angstroem Tr[quadrupol] -14326.140051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025063 eV added-field ion interaction 57.208014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66289E+00 rms(broyden)= 0.66287E+00 rms(prec ) = 0.73938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8479 3.4154 2.3176 1.2579 1.2579 0.8739 0.5671 0.5671 0.6217 0.1219 0.4164 0.3203 0.3122 0.2622 0.1952 0.2113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.83528816 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405700.07489400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.65913184 PAW double counting = 62624.30774358 -61002.08634657 entropy T*S EENTRO = -0.01438047 eigenvalues EBANDS = -2625.32620913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.02535300 eV energy without entropy = -398.01097254 energy(sigma->0) = -398.02055951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12498 total energy-change (2. order) :-0.3801911E+01 (-0.1493846E+00) number of electron 674.0000011 magnetization 28.8483639 augmentation part 200.2187800 magnetization 18.8591170 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.828592 electrons x Angstroem Tr[quadrupol] -14325.919126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020086 eV added-field ion interaction 31.435650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60524E+00 rms(broyden)= 0.60523E+00 rms(prec ) = 0.70085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9008 4.5259 2.2401 1.3620 1.3620 0.7489 0.7489 0.5709 0.5709 0.4405 0.4405 0.1219 0.3238 0.3074 0.2460 0.1955 0.2078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.06790196 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405722.35564622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.05888020 PAW double counting = 62530.24749591 -60907.25098018 entropy T*S EENTRO = -0.01622037 eigenvalues EBANDS = -2579.25300865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.82726377 eV energy without entropy = -401.81104340 energy(sigma->0) = -401.82185698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12618 total energy-change (2. order) :-0.3808732E+01 (-0.1445016E+00) number of electron 674.0000011 magnetization 25.2672457 augmentation part 200.0117245 magnetization 17.0719910 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.641654 electrons x Angstroem Tr[quadrupol] -14328.079763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012045 eV added-field ion interaction 20.514551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52774E+00 rms(broyden)= 0.52773E+00 rms(prec ) = 0.59140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9564 5.6750 2.2521 1.4537 1.4537 0.5717 0.5717 0.7084 0.7084 0.5987 0.5987 0.1219 0.3277 0.3084 0.2638 0.2401 0.1956 0.2083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.15484409 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405767.61079245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.13742406 PAW double counting = 62441.73638680 -60818.12756183 entropy T*S EENTRO = -0.01979830 eigenvalues EBANDS = -2524.58081130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.63599533 eV energy without entropy = -405.61619704 energy(sigma->0) = -405.62939590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11938 total energy-change (2. order) :-0.2326553E+01 (-0.6929915E-01) number of electron 674.0000011 magnetization 22.2102210 augmentation part 199.9354363 magnetization 15.5352482 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.466894 electrons x Angstroem Tr[quadrupol] -14329.932249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006377 eV added-field ion interaction 16.320297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55081E+00 rms(broyden)= 0.55080E+00 rms(prec ) = 0.61107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9797 6.4537 2.2873 1.5148 1.5148 0.7853 0.6980 0.6980 0.5697 0.5697 0.6450 0.1219 0.3261 0.2998 0.2998 0.2529 0.2124 0.1955 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.96625715 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405794.03178433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.28256174 PAW double counting = 62366.92279557 -60743.07256975 entropy T*S EENTRO = -0.02429194 eigenvalues EBANDS = -2494.67983077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.96254875 eV energy without entropy = -407.93825682 energy(sigma->0) = -407.95445144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11533 total energy-change (2. order) :-0.9872558E+00 (-0.3926581E-01) number of electron 674.0000011 magnetization 20.4203565 augmentation part 199.9222639 magnetization 15.1030394 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.309690 electrons x Angstroem Tr[quadrupol] -14331.493216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002806 eV added-field ion interaction 10.825219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55415E+00 rms(broyden)= 0.55415E+00 rms(prec ) = 0.61360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9569 6.7077 2.3051 1.5394 1.5394 0.7270 0.7270 0.7783 0.5695 0.5695 0.6567 0.1219 0.3246 0.2872 0.2872 0.2705 0.2193 0.1960 0.1884 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.47475041 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405813.33280122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.49984208 PAW double counting = 62303.20811489 -60679.31493357 entropy T*S EENTRO = -0.02544858 eigenvalues EBANDS = -2470.13364215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.94980455 eV energy without entropy = -408.92435597 energy(sigma->0) = -408.94132169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10803 total energy-change (2. order) :-0.4108456E+00 (-0.1088826E-01) number of electron 674.0000011 magnetization 21.4639393 augmentation part 199.9141496 magnetization 17.0225617 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.278471 electrons x Angstroem Tr[quadrupol] -14332.837806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002269 eV added-field ion interaction 20.535110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54319E+00 rms(broyden)= 0.54319E+00 rms(prec ) = 0.58307E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9407 6.5794 2.2773 1.5087 1.5087 0.6308 0.8122 0.7593 0.7593 0.5697 0.5697 0.6419 0.1219 0.3299 0.3299 0.3208 0.2724 0.2427 0.2070 0.1956 0.1774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.18517884 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405825.29381314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.12162469 PAW double counting = 62273.08991761 -60649.21615113 entropy T*S EENTRO = -0.02351827 eigenvalues EBANDS = -2467.89820233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.36065015 eV energy without entropy = -409.33713188 energy(sigma->0) = -409.35281073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) :-0.7919547E-02 (-0.2493689E-02) number of electron 674.0000011 magnetization 22.8206645 augmentation part 199.9234262 magnetization 17.8658736 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.348765 electrons x Angstroem Tr[quadrupol] -14332.852596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003559 eV added-field ion interaction 31.962228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52357E+00 rms(broyden)= 0.52356E+00 rms(prec ) = 0.54638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9597 6.4379 2.2713 1.6527 1.5138 1.5138 0.8070 0.8070 0.8104 0.5702 0.5702 0.6606 0.1219 0.3620 0.3620 0.3143 0.3034 0.2479 0.2479 0.1956 0.2076 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.61100713 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405820.62159464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.08025419 PAW double counting = 62289.32263216 -60665.47654938 entropy T*S EENTRO = -0.02687215 eigenvalues EBANDS = -2483.93176058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.36856970 eV energy without entropy = -409.34169755 energy(sigma->0) = -409.35961232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10488 total energy-change (2. order) : 0.4978437E-01 (-0.2636958E-02) number of electron 674.0000011 magnetization 26.3536714 augmentation part 199.9454345 magnetization 20.6383413 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.354634 electrons x Angstroem Tr[quadrupol] -14331.817326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003679 eV added-field ion interaction 22.977219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52771E+00 rms(broyden)= 0.52771E+00 rms(prec ) = 0.57011E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0505 6.4017 3.8429 2.3027 1.5591 1.5591 0.9020 0.9020 0.5705 0.5705 0.7157 0.7157 0.4580 0.4580 0.1219 0.3314 0.3087 0.3087 0.2597 0.2451 0.1956 0.2071 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.62587703 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405812.42046179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.13464050 PAW double counting = 62299.35404852 -60675.54485853 entropy T*S EENTRO = -0.02630144 eigenvalues EBANDS = -2483.11604320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31878533 eV energy without entropy = -409.29248389 energy(sigma->0) = -409.31001818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12282 total energy-change (2. order) : 0.4784956E+00 (-0.1002616E-01) number of electron 674.0000011 magnetization 30.0632584 augmentation part 199.9687844 magnetization 22.4063248 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.401829 electrons x Angstroem Tr[quadrupol] -14330.638230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004724 eV added-field ion interaction 20.040488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50649E+00 rms(broyden)= 0.50648E+00 rms(prec ) = 0.54956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1590 6.8410 6.2720 2.3385 1.5925 1.5925 0.9814 0.9814 0.5710 0.5710 0.7384 0.5895 0.5895 0.5791 0.1219 0.3396 0.3156 0.3156 0.2670 0.1957 0.2070 0.2404 0.2404 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.68810239 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405802.21293933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.74431515 PAW double counting = 62320.70126859 -60696.90608385 entropy T*S EENTRO = -0.01837057 eigenvalues EBANDS = -2490.51089568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.84028972 eV energy without entropy = -408.82191915 energy(sigma->0) = -408.83416619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13237 total energy-change (2. order) : 0.5265164E+00 (-0.1295420E-01) number of electron 674.0000011 magnetization 33.0825164 augmentation part 199.9654017 magnetization 23.9509969 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.420296 electrons x Angstroem Tr[quadrupol] -14330.125723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005168 eV added-field ion interaction 17.199480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56113E+00 rms(broyden)= 0.56112E+00 rms(prec ) = 0.57572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1827 7.8056 6.7350 2.3580 1.5857 1.5857 1.0013 1.0013 0.7560 0.5710 0.5710 0.6223 0.6223 0.5756 0.1219 0.3300 0.3223 0.3223 0.2814 0.2470 0.2470 0.2071 0.1957 0.1760 0.1429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.84664974 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405803.14337339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.60614056 PAW double counting = 62328.45973730 -60704.58416761 entropy T*S EENTRO = -0.01342658 eigenvalues EBANDS = -2487.15964688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.31377327 eV energy without entropy = -408.30034669 energy(sigma->0) = -408.30929775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11615 total energy-change (2. order) : 0.4540866E+00 (-0.5536491E-02) number of electron 674.0000011 magnetization 22.0041570 augmentation part 199.9616103 magnetization 12.1018463 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.455968 electrons x Angstroem Tr[quadrupol] -14329.587113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006082 eV added-field ion interaction 17.298819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65226E+00 rms(broyden)= 0.65226E+00 rms(prec ) = 0.65769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0687 8.5385 2.7429 2.2773 1.4765 1.6409 1.6409 0.9992 0.9992 0.5709 0.5709 0.7231 0.6567 0.6567 0.5401 0.1219 0.3581 0.3225 0.3051 0.3051 0.2554 0.2458 0.2071 0.1957 0.1760 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.94507471 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405800.42558601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.32295098 PAW double counting = 62339.53641251 -60715.59131746 entropy T*S EENTRO = -0.01137729 eigenvalues EBANDS = -2490.31015773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.85968671 eV energy without entropy = -407.84830941 energy(sigma->0) = -407.85589428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15208 total energy-change (2. order) :-0.1530831E+01 (-0.5875073E-01) number of electron 674.0000011 magnetization 14.2788073 augmentation part 199.9253448 magnetization 8.4850839 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.137556 electrons x Angstroem Tr[quadrupol] -14333.433969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000554 eV added-field ion interaction 2.345778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57120E+00 rms(broyden)= 0.57117E+00 rms(prec ) = 0.57984E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2008 11.0349 2.8079 2.8079 2.2472 1.7075 1.7075 1.0303 1.0303 0.7036 0.7036 0.5707 0.5707 0.6635 0.5724 0.1219 0.3983 0.3590 0.3098 0.3098 0.2931 0.2553 0.2462 0.2072 0.1956 0.1760 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.99756223 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405846.58693360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.30453236 PAW double counting = 62266.64916321 -60642.85733825 entropy T*S EENTRO = -0.02949067 eigenvalues EBANDS = -2428.54232625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.39051739 eV energy without entropy = -409.36102672 energy(sigma->0) = -409.38068716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14784 total energy-change (2. order) :-0.1239953E+01 (-0.3367636E-01) number of electron 674.0000011 magnetization 5.9105724 augmentation part 199.8872811 magnetization 3.5073481 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.052964 electrons x Angstroem Tr[quadrupol] -14336.737712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction 3.115556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67465E+00 rms(broyden)= 0.67463E+00 rms(prec ) = 0.72381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 13.5483 3.0409 3.0409 2.1995 1.7216 1.7216 1.0401 1.0401 0.7279 0.7279 0.5706 0.5706 0.6083 0.6083 0.3828 0.3828 0.1219 0.3267 0.3038 0.3038 0.2605 0.2433 0.2191 0.2071 0.1957 0.1760 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.76781173 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405881.32823433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03607323 PAW double counting = 62221.82331244 -60598.22941442 entropy T*S EENTRO = 0.00256225 eigenvalues EBANDS = -2394.37689456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.63047007 eV energy without entropy = -410.63303233 energy(sigma->0) = -410.63132416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13832 total energy-change (2. order) :-0.4626996E+00 (-0.2173217E-01) number of electron 674.0000011 magnetization 4.5962974 augmentation part 199.9142924 magnetization 3.5456438 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.082010 electrons x Angstroem Tr[quadrupol] -14338.755613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000197 eV added-field ion interaction -6.047569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42323E+00 rms(broyden)= 0.42321E+00 rms(prec ) = 0.46450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2695 14.3787 3.0180 3.0180 2.1799 1.7225 1.7225 1.0302 1.0302 0.7489 0.7489 0.5704 0.5704 0.6486 0.5574 0.1219 0.3764 0.3764 0.3316 0.2968 0.2968 0.2662 0.2662 0.2573 0.2448 0.2071 0.1956 0.1760 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.60457203 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405899.61202874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38918096 PAW double counting = 62193.29794776 -60570.09160049 entropy T*S EENTRO = 0.00882269 eigenvalues EBANDS = -2366.36437748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.09316969 eV energy without entropy = -411.10199238 energy(sigma->0) = -411.09611059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10693 total energy-change (2. order) :-0.5096277E+00 (-0.1997409E-02) number of electron 674.0000011 magnetization 4.9512782 augmentation part 199.9294125 magnetization 4.1760089 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.111279 electrons x Angstroem Tr[quadrupol] -14338.920517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000362 eV added-field ion interaction -9.202039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35249E+00 rms(broyden)= 0.35248E+00 rms(prec ) = 0.37870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2656 14.7971 3.0369 3.0369 2.1369 1.7491 1.7491 1.0330 1.0330 0.7705 0.7705 0.5699 0.5699 0.6813 0.4615 0.4615 0.5128 0.4603 0.1219 0.3491 0.3140 0.3140 0.2953 0.2558 0.2451 0.2072 0.2109 0.1957 0.1760 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.44993650 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405897.65017774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.82195818 PAW double counting = 62203.62146052 -60580.59828864 entropy T*S EENTRO = 0.00435373 eigenvalues EBANDS = -2364.92635351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.60279738 eV energy without entropy = -411.60715111 energy(sigma->0) = -411.60424862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10627 total energy-change (2. order) :-0.2064924E+00 (-0.1793055E-02) number of electron 674.0000011 magnetization 4.5327255 augmentation part 199.9530331 magnetization 3.7303816 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.119409 electrons x Angstroem Tr[quadrupol] -14338.672117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000417 eV added-field ion interaction -10.586890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31260E+00 rms(broyden)= 0.31260E+00 rms(prec ) = 0.33245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 17.1216 3.1237 3.1237 2.0507 2.0507 1.6797 1.2050 1.2050 0.8843 0.8843 0.5707 0.5707 0.6205 0.6205 0.6176 0.6176 0.4513 0.1219 0.3698 0.3159 0.3109 0.3109 0.2619 0.2465 0.2465 0.2072 0.1956 0.1881 0.1760 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.06503097 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405890.37192518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57489080 PAW double counting = 62232.92764763 -60610.18499773 entropy T*S EENTRO = 0.00503133 eigenvalues EBANDS = -2370.49928116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.80928976 eV energy without entropy = -411.81432109 energy(sigma->0) = -411.81096687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11394 total energy-change (2. order) :-0.2607208E+00 (-0.3296405E-02) number of electron 674.0000011 magnetization 3.1202336 augmentation part 200.0295808 magnetization 2.4203062 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.155560 electrons x Angstroem Tr[quadrupol] -14338.634857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000708 eV added-field ion interaction -13.791991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21758E+00 rms(broyden)= 0.21758E+00 rms(prec ) = 0.22917E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4125 19.6053 2.9776 2.9776 2.2977 2.2977 1.4481 1.2874 1.2874 0.9602 0.9602 0.5706 0.5706 0.6729 0.6729 0.5937 0.5937 0.4578 0.4578 0.1219 0.3363 0.3363 0.3079 0.3079 0.2617 0.2456 0.2456 0.2071 0.1956 0.1882 0.1760 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.85963861 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405873.70306821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.07687887 PAW double counting = 62305.83297312 -60684.08702083 entropy T*S EENTRO = 0.00411971 eigenvalues EBANDS = -2382.72784544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.07001059 eV energy without entropy = -412.07413031 energy(sigma->0) = -412.07138383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10858 total energy-change (2. order) :-0.2207747E+00 (-0.2239649E-02) number of electron 674.0000011 magnetization 2.0078217 augmentation part 200.0915251 magnetization 1.5874198 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.178806 electrons x Angstroem Tr[quadrupol] -14338.781087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000935 eV added-field ion interaction -15.319568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16612E+00 rms(broyden)= 0.16612E+00 rms(prec ) = 0.17675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4512 21.3783 2.8245 2.8245 2.4423 2.4423 1.4185 1.4185 1.4142 1.0481 1.0481 0.7313 0.7313 0.5706 0.5706 0.6070 0.5308 0.5308 0.4722 0.1219 0.3771 0.3360 0.3139 0.3139 0.2906 0.2584 0.2439 0.2439 0.2071 0.1956 0.1881 0.1760 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.33183412 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405861.19991682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.65403230 PAW double counting = 62323.28986013 -60702.05149967 entropy T*S EENTRO = 0.00133803 eigenvalues EBANDS = -2392.99074690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.29078525 eV energy without entropy = -412.29212327 energy(sigma->0) = -412.29123126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10482 total energy-change (2. order) :-0.1462076E+00 (-0.1330975E-02) number of electron 674.0000011 magnetization 1.8315269 augmentation part 200.1313280 magnetization 1.6587977 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.165742 electrons x Angstroem Tr[quadrupol] -14338.573474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000804 eV added-field ion interaction -13.705720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13884E+00 rms(broyden)= 0.13883E+00 rms(prec ) = 0.15455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4370 21.6372 2.7762 2.7762 2.5261 2.5261 1.5197 1.5197 1.3429 1.0641 1.0641 0.7583 0.7583 0.5705 0.5705 0.5943 0.5078 0.5078 0.5127 0.5127 0.1219 0.3565 0.3149 0.3149 0.3106 0.2754 0.2600 0.2438 0.2438 0.2071 0.1956 0.1881 0.1760 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.94581379 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405842.09251841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32797596 PAW double counting = 62326.01116698 -60705.01644557 entropy T*S EENTRO = 0.00033797 eigenvalues EBANDS = -2413.28763716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.43699287 eV energy without entropy = -412.43733084 energy(sigma->0) = -412.43710553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10355 total energy-change (2. order) :-0.1527321E+00 (-0.6690044E-03) number of electron 674.0000011 magnetization 2.1249896 augmentation part 200.1518710 magnetization 1.9966787 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.129649 electrons x Angstroem Tr[quadrupol] -14338.110804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000492 eV added-field ion interaction -10.334264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12869E+00 rms(broyden)= 0.12869E+00 rms(prec ) = 0.14922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4103 21.5352 2.7651 2.7651 2.5886 2.5886 1.5538 1.5538 1.3203 1.0672 1.0672 0.7890 0.7890 0.5706 0.5706 0.5568 0.5568 0.5572 0.5572 0.5388 0.1219 0.3608 0.3272 0.3272 0.3017 0.3017 0.2621 0.2475 0.2475 0.2274 0.2072 0.1956 0.1881 0.1760 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.31758228 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405824.69293559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.08347433 PAW double counting = 62334.42739326 -60713.53711911 entropy T*S EENTRO = -0.00028839 eigenvalues EBANDS = -2433.86214533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.58972499 eV energy without entropy = -412.58943659 energy(sigma->0) = -412.58962886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10988 total energy-change (2. order) :-0.8782464E-01 (-0.7072684E-03) number of electron 674.0000011 magnetization 2.3041977 augmentation part 200.1686954 magnetization 2.1091136 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.075907 electrons x Angstroem Tr[quadrupol] -14337.335572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction -5.824003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11460E+00 rms(broyden)= 0.11460E+00 rms(prec ) = 0.13459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3990 21.5296 2.7250 2.7250 2.7176 2.7176 1.5125 1.4420 1.4420 1.1392 1.1392 0.8863 0.8863 0.5706 0.5706 0.6514 0.6514 0.5828 0.5828 0.4586 0.4586 0.1219 0.3565 0.3282 0.3077 0.3077 0.2862 0.2592 0.2432 0.2432 0.2071 0.1956 0.1760 0.1683 0.1882 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.82816572 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405801.83560865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90877343 PAW double counting = 62344.38956414 -60723.55617527 entropy T*S EENTRO = -0.00054310 eigenvalues EBANDS = -2461.08603947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.67754963 eV energy without entropy = -412.67700653 energy(sigma->0) = -412.67736860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11824 total energy-change (2. order) :-0.8839546E-01 (-0.1147754E-02) number of electron 674.0000011 magnetization 2.1482878 augmentation part 200.1873789 magnetization 1.8896441 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.001276 electrons x Angstroem Tr[quadrupol] -14336.184859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.094121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97166E-01 rms(broyden)= 0.97161E-01 rms(prec ) = 0.11272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4048 21.7226 2.9445 2.9445 2.6865 2.6865 2.2671 1.3728 1.3728 1.0581 1.0581 0.9623 0.9623 0.7008 0.7008 0.5706 0.5706 0.5913 0.5913 0.4740 0.4740 0.1219 0.3534 0.3415 0.3206 0.3056 0.3056 0.2636 0.2559 0.2432 0.2432 0.2071 0.1956 0.1881 0.1760 0.1682 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74645885 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405768.94354193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.69965206 PAW double counting = 62351.12356219 -60730.30385358 entropy T*S EENTRO = -0.00091079 eigenvalues EBANDS = -2499.76162547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.76594509 eV energy without entropy = -412.76503429 energy(sigma->0) = -412.76564149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11962 total energy-change (2. order) :-0.9758576E-01 (-0.1173526E-02) number of electron 674.0000011 magnetization 1.6072776 augmentation part 200.2048644 magnetization 1.3313973 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.064574 electrons x Angstroem Tr[quadrupol] -14334.754475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction 2.835203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69423E-01 rms(broyden)= 0.69417E-01 rms(prec ) = 0.73901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4093 22.0442 3.0848 3.0848 2.6713 2.6713 2.6261 1.4217 1.4217 1.0491 1.0491 0.9537 0.9537 0.7127 0.7127 0.5706 0.5706 0.6207 0.6207 0.5085 0.5085 0.4483 0.1219 0.3662 0.3265 0.3137 0.3137 0.2947 0.2585 0.2534 0.2431 0.2431 0.2071 0.1956 0.1881 0.1760 0.1685 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.48741862 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405732.44555362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.47261540 PAW double counting = 62350.40307696 -60729.54081291 entropy T*S EENTRO = -0.00101677 eigenvalues EBANDS = -2538.91357212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.86353085 eV energy without entropy = -412.86251408 energy(sigma->0) = -412.86319193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11169 total energy-change (2. order) :-0.1466966E+00 (-0.6191832E-03) number of electron 674.0000011 magnetization 1.0699075 augmentation part 200.2137177 magnetization 0.8716715 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.114149 electrons x Angstroem Tr[quadrupol] -14333.951448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000381 eV added-field ion interaction 5.692960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54961E-01 rms(broyden)= 0.54959E-01 rms(prec ) = 0.64717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4256 22.3204 3.3421 3.3421 3.0438 2.6754 2.6754 1.4109 1.4109 1.0929 1.0929 1.0161 1.0161 0.5706 0.5706 0.7096 0.7096 0.6973 0.6973 0.5431 0.5431 0.4458 0.4383 0.1219 0.3513 0.3291 0.3082 0.3082 0.2926 0.2602 0.2477 0.2431 0.2431 0.2071 0.1956 0.1881 0.1760 0.1685 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.34491637 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405711.20920168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26332038 PAW double counting = 62343.88152134 -60722.93477900 entropy T*S EENTRO = -0.00125955 eigenvalues EBANDS = -2563.02905893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.01022750 eV energy without entropy = -413.00896794 energy(sigma->0) = -413.00980764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12329 total energy-change (2. order) :-0.1348648E+00 (-0.1411010E-02) number of electron 674.0000011 magnetization 0.7510559 augmentation part 200.2377802 magnetization 0.6184548 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.200641 electrons x Angstroem Tr[quadrupol] -14332.083620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001178 eV added-field ion interaction 5.217481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41034E-01 rms(broyden)= 0.41026E-01 rms(prec ) = 0.47657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4399 22.4341 4.9529 2.8202 2.8202 2.6886 2.6886 1.5879 1.3565 1.3565 1.0435 1.0435 1.0062 0.8023 0.8023 0.5706 0.5706 0.6833 0.6833 0.5387 0.5387 0.5108 0.5108 0.1219 0.3539 0.3539 0.3199 0.3076 0.3076 0.2873 0.2586 0.2441 0.2441 0.2433 0.2071 0.1956 0.1881 0.1760 0.1685 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.86864104 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405672.99294438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01725241 PAW double counting = 62354.65918776 -60733.75307836 entropy T*S EENTRO = -0.00184089 eigenvalues EBANDS = -2600.61662348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.14509233 eV energy without entropy = -413.14325144 energy(sigma->0) = -413.14447870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11562 total energy-change (2. order) :-0.7403100E-01 (-0.6221683E-03) number of electron 674.0000011 magnetization 0.2536619 augmentation part 200.2487865 magnetization 0.1675150 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.254103 electrons x Angstroem Tr[quadrupol] -14330.959653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001889 eV added-field ion interaction 7.365868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40837E-01 rms(broyden)= 0.40834E-01 rms(prec ) = 0.43673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4805 22.6406 6.8523 2.7030 2.7030 2.6032 2.6032 2.2483 1.4226 1.4226 1.0980 0.9926 0.9926 0.8580 0.8580 0.5706 0.5706 0.6904 0.6904 0.6306 0.5264 0.5264 0.5083 0.4040 0.1219 0.3636 0.3236 0.3112 0.3112 0.3020 0.2773 0.2587 0.2434 0.2434 0.2446 0.2071 0.1956 0.1881 0.1760 0.1685 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.01631689 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405648.26777480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87361511 PAW double counting = 62370.96793867 -60750.15564116 entropy T*S EENTRO = -0.00210802 eigenvalues EBANDS = -2627.32578361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.21912333 eV energy without entropy = -413.21701531 energy(sigma->0) = -413.21842066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12141 total energy-change (2. order) :-0.8276216E-01 (-0.1054171E-02) number of electron 674.0000011 magnetization -0.1714904 augmentation part 200.2509555 magnetization -0.1701106 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.286162 electrons x Angstroem Tr[quadrupol] -14330.330034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002396 eV added-field ion interaction 20.248466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41846E-01 rms(broyden)= 0.41845E-01 rms(prec ) = 0.49489E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4986 23.0646 7.5788 2.7083 2.7083 2.7354 2.7354 2.3150 1.4470 1.4470 1.1544 0.9967 0.9967 0.8642 0.7931 0.7931 0.5706 0.5706 0.6763 0.6763 0.5926 0.5926 0.4747 0.4747 0.1219 0.3806 0.3604 0.3243 0.3096 0.3096 0.3009 0.2758 0.2587 0.2437 0.2437 0.2431 0.2071 0.1956 0.1881 0.1760 0.1685 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.89840833 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405624.00175243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74282962 PAW double counting = 62386.64352110 -60765.88726400 entropy T*S EENTRO = -0.00210220 eigenvalues EBANDS = -2664.36983948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.30188549 eV energy without entropy = -413.29978328 energy(sigma->0) = -413.30118475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10902 total energy-change (2. order) :-0.1920461E-01 (-0.2009654E-03) number of electron 674.0000011 magnetization -0.2540081 augmentation part 200.2488255 magnetization -0.1629966 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.284245 electrons x Angstroem Tr[quadrupol] -14329.885535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002364 eV added-field ion interaction 12.480035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33454E-01 rms(broyden)= 0.33453E-01 rms(prec ) = 0.35059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5115 23.0720 8.5607 2.7020 2.7020 2.8075 2.8075 2.3760 1.4472 1.4472 1.2595 1.2595 0.9902 0.9902 0.7949 0.7949 0.5706 0.5706 0.6509 0.6509 0.6171 0.6171 0.4763 0.4763 0.1219 0.3967 0.3756 0.3487 0.3144 0.3144 0.3037 0.3037 0.2699 0.2582 0.2437 0.2437 0.2429 0.2071 0.1956 0.1881 0.1760 0.1685 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.13000922 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405623.81015091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72981142 PAW double counting = 62383.47414425 -60762.70136483 entropy T*S EENTRO = -0.00176684 eigenvalues EBANDS = -2656.81608597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.32109009 eV energy without entropy = -413.31932325 energy(sigma->0) = -413.32050115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11103 total energy-change (2. order) :-0.5459513E-01 (-0.1853061E-03) number of electron 674.0000011 magnetization -0.0071951 augmentation part 200.2472889 magnetization 0.0973716 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.282054 electrons x Angstroem Tr[quadrupol] -14329.511038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002327 eV added-field ion interaction 8.176123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28694E-01 rms(broyden)= 0.28694E-01 rms(prec ) = 0.30310E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5151 22.8296 9.4995 2.6959 2.6959 2.8473 2.8473 2.4044 1.4468 1.4468 1.4247 1.4247 1.0053 1.0053 0.8069 0.8069 0.5706 0.5706 0.6522 0.6522 0.6299 0.6299 0.4997 0.4997 0.4828 0.4028 0.1219 0.3642 0.3248 0.3118 0.3118 0.2995 0.2832 0.2628 0.2583 0.2438 0.2438 0.2430 0.2071 0.1956 0.1881 0.1760 0.1685 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.82613331 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405622.20389139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68128469 PAW double counting = 62382.87899350 -60762.11768495 entropy T*S EENTRO = -0.00171732 eigenvalues EBANDS = -2654.11311665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.37568522 eV energy without entropy = -413.37396790 energy(sigma->0) = -413.37511278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11358 total energy-change (2. order) :-0.5699443E-01 (-0.1652615E-03) number of electron 674.0000011 magnetization 0.0804554 augmentation part 200.2440231 magnetization 0.1229266 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.282554 electrons x Angstroem Tr[quadrupol] -14329.168580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002336 eV added-field ion interaction 6.504517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26761E-01 rms(broyden)= 0.26760E-01 rms(prec ) = 0.30515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5352 22.6202 10.6149 3.1251 3.1251 2.6930 2.6930 2.1049 2.1049 1.4441 1.4441 1.2945 1.0104 1.0104 0.8738 0.8738 0.5706 0.5706 0.7044 0.7044 0.6306 0.6306 0.6015 0.4781 0.4781 0.4317 0.1219 0.3766 0.3506 0.3174 0.3174 0.3059 0.3059 0.2780 0.2591 0.2487 0.2438 0.2438 0.2420 0.2071 0.1956 0.1881 0.1760 0.1685 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.15451914 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405619.38134626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63042063 PAW double counting = 62385.74535897 -60765.00314365 entropy T*S EENTRO = -0.00201910 eigenvalues EBANDS = -2655.25078296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.43267966 eV energy without entropy = -413.43066056 energy(sigma->0) = -413.43200662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11249 total energy-change (2. order) :-0.4254848E-01 (-0.1142905E-03) number of electron 674.0000011 magnetization 0.0177808 augmentation part 200.2357239 magnetization 0.0285882 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.259738 electrons x Angstroem Tr[quadrupol] -14329.749432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001974 eV added-field ion interaction 16.828764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26311E-01 rms(broyden)= 0.26309E-01 rms(prec ) = 0.34109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5370 22.7167 9.9218 2.6409 2.6409 2.7130 2.2535 2.2535 1.3880 1.3880 1.1663 1.1663 0.8610 0.8117 0.8117 0.6959 0.6959 0.6308 0.5319 0.4626 0.4626 0.0903 0.4586 0.4586 0.3549 0.3549 0.3306 0.1689 0.1689 0.1749 0.1883 0.1957 0.2066 0.3036 0.2990 0.2760 0.2595 0.2404 0.2441 0.2460 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.47912806 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405623.26429738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61926555 PAW double counting = 62381.83401858 -60761.05521408 entropy T*S EENTRO = -0.00193069 eigenvalues EBANDS = -2661.76051175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.47522813 eV energy without entropy = -413.47329744 energy(sigma->0) = -413.47458457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11185 total energy-change (2. order) : 0.6811713E-02 (-0.9052063E-04) number of electron 674.0000011 magnetization -0.0043013 augmentation part 200.2240426 magnetization 0.0121347 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.225637 electrons x Angstroem Tr[quadrupol] -14330.380585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001489 eV added-field ion interaction 20.005073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11992E-01 rms(broyden)= 0.11986E-01 rms(prec ) = 0.17158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5530 22.5412 10.9053 2.6440 2.6440 2.7517 2.4952 2.4952 1.3362 1.3362 1.1563 1.1563 1.1216 0.8081 0.8081 0.7157 0.7157 0.7507 0.6018 0.6018 0.4623 0.4623 0.4461 0.0917 0.3927 0.3528 0.3310 0.3310 0.3012 0.3012 0.1688 0.1688 0.1754 0.1883 0.1957 0.2064 0.2747 0.2597 0.2460 0.2460 0.2418 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.65592142 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405634.57162978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67590573 PAW double counting = 62371.36342418 -60750.50581363 entropy T*S EENTRO = -0.00169166 eigenvalues EBANDS = -2653.75884627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.46841642 eV energy without entropy = -413.46672476 energy(sigma->0) = -413.46785254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10604 total energy-change (2. order) :-0.3601580E-01 (-0.3155739E-04) number of electron 674.0000011 magnetization -0.0006643 augmentation part 200.2217262 magnetization 0.0137350 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.213627 electrons x Angstroem Tr[quadrupol] -14330.599055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001335 eV added-field ion interaction 21.489799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73292E-02 rms(broyden)= 0.73281E-02 rms(prec ) = 0.96020E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5566 22.4251 11.7087 2.6464 2.6464 2.8645 2.6954 2.3532 1.3852 1.3852 1.3755 1.1607 1.1607 0.8081 0.8081 0.7891 0.7138 0.7138 0.6022 0.6022 0.4576 0.4576 0.4883 0.4540 0.0884 0.3710 0.3526 0.3251 0.3251 0.2989 0.2989 0.1688 0.1688 0.1755 0.1883 0.1957 0.2064 0.2749 0.2597 0.2426 0.2426 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.14080115 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405637.54866554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65436817 PAW double counting = 62370.23308737 -60749.37307277 entropy T*S EENTRO = -0.00171596 eigenvalues EBANDS = -2652.28354822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.50443222 eV energy without entropy = -413.50271625 energy(sigma->0) = -413.50386023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9913 total energy-change (2. order) :-0.1580298E-01 (-0.1841984E-04) number of electron 674.0000011 magnetization 0.0105494 augmentation part 200.2214775 magnetization 0.0202058 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.206078 electrons x Angstroem Tr[quadrupol] -14330.675694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001242 eV added-field ion interaction 21.345299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49500E-02 rms(broyden)= 0.49496E-02 rms(prec ) = 0.62211E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5517 22.3684 12.1253 2.6515 2.6515 2.9100 2.7786 2.3185 1.8010 1.3289 1.3289 1.1627 1.1627 0.8164 0.8164 0.7894 0.7278 0.7278 0.6346 0.6346 0.5973 0.4712 0.4712 0.0878 0.4409 0.3832 0.3596 0.3349 0.3349 0.1688 0.1688 0.1755 0.1883 0.1956 0.2065 0.3024 0.3024 0.2906 0.2730 0.2597 0.2460 0.2460 0.2418 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.99639438 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405639.17256563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64485304 PAW double counting = 62370.21841927 -60749.36301277 entropy T*S EENTRO = -0.00167964 eigenvalues EBANDS = -2650.51695743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.52023519 eV energy without entropy = -413.51855555 energy(sigma->0) = -413.51967531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9134 total energy-change (2. order) :-0.6131186E-02 (-0.9016766E-05) number of electron 674.0000011 magnetization 0.0132526 augmentation part 200.2229221 magnetization 0.0175629 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.200610 electrons x Angstroem Tr[quadrupol] -14330.715417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001177 eV added-field ion interaction 20.778881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39031E-02 rms(broyden)= 0.39029E-02 rms(prec ) = 0.48517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5477 22.3924 12.1798 3.4432 2.6487 2.6487 2.7096 2.1653 2.1653 1.2868 1.2868 1.1644 1.1644 0.9284 0.7934 0.7934 0.7283 0.7283 0.6965 0.6965 0.6209 0.4753 0.4753 0.4778 0.0893 0.4208 0.3999 0.3482 0.3482 0.3273 0.1688 0.1688 0.1755 0.1882 0.1955 0.2065 0.3069 0.2988 0.2789 0.2731 0.2594 0.2408 0.2460 0.2460 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.43004155 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405640.25965702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64062518 PAW double counting = 62370.14321226 -60749.29279116 entropy T*S EENTRO = -0.00164918 eigenvalues EBANDS = -2648.86046158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.52636638 eV energy without entropy = -413.52471719 energy(sigma->0) = -413.52581665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8307 total energy-change (2. order) :-0.2427542E-02 (-0.4485649E-05) number of electron 674.0000011 magnetization 0.0245847 augmentation part 200.2236793 magnetization 0.0262718 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.195263 electrons x Angstroem Tr[quadrupol] -14330.769066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001115 eV added-field ion interaction 20.225130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32173E-02 rms(broyden)= 0.32172E-02 rms(prec ) = 0.39465E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 15.2207 11.4019 3.5251 2.5675 2.5675 2.6113 2.0496 1.6057 1.3867 0.8981 0.8981 0.7896 0.7896 0.7251 0.6302 0.6302 0.6491 0.6491 0.5012 0.1059 0.4384 0.4384 0.3774 0.3774 0.3468 0.1688 0.1688 0.1764 0.1874 0.2070 0.3257 0.3076 0.3012 0.2781 0.2740 0.2679 0.2389 0.2419 0.2518 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.87635250 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405641.69935616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64100139 PAW double counting = 62369.75192841 -60748.90348039 entropy T*S EENTRO = -0.00165636 eigenvalues EBANDS = -2646.86789690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.52879392 eV energy without entropy = -413.52713756 energy(sigma->0) = -413.52824180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7540 total energy-change (2. order) :-0.8186096E-03 (-0.2493112E-05) number of electron 674.0000011 magnetization 0.0047509 augmentation part 200.2237397 magnetization 0.0029293 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.190736 electrons x Angstroem Tr[quadrupol] -14330.817467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001064 eV added-field ion interaction 19.756221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27907E-02 rms(broyden)= 0.27904E-02 rms(prec ) = 0.36591E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 15.4976 11.9266 3.7480 2.5966 2.5966 2.6022 2.0568 1.5915 1.3824 1.0930 1.0930 0.7940 0.7940 0.7401 0.6333 0.6333 0.6592 0.6592 0.5464 0.5464 0.1072 0.4229 0.4020 0.4020 0.1688 0.1688 0.1763 0.1874 0.3477 0.3477 0.2070 0.3131 0.2976 0.2976 0.2750 0.2720 0.2396 0.2421 0.2562 0.2472 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.40749429 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405643.09565803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64362280 PAW double counting = 62369.47178237 -60748.62397908 entropy T*S EENTRO = -0.00165624 eigenvalues EBANDS = -2645.00553221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.52961253 eV energy without entropy = -413.52795629 energy(sigma->0) = -413.52906045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7465 total energy-change (2. order) :-0.1638347E-02 (-0.2289972E-05) number of electron 674.0000011 magnetization -0.0137095 augmentation part 200.2234990 magnetization -0.0114810 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.186675 electrons x Angstroem Tr[quadrupol] -14330.855923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001019 eV added-field ion interaction 19.335596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21166E-02 rms(broyden)= 0.21163E-02 rms(prec ) = 0.27202E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 15.5724 11.9983 3.8346 2.5989 2.5989 2.5869 2.0341 1.5867 1.5867 1.4009 1.0785 0.8040 0.8040 0.7942 0.6231 0.6231 0.6602 0.6602 0.6784 0.5757 0.1092 0.4176 0.4176 0.4181 0.3550 0.3550 0.1689 0.1689 0.1763 0.1874 0.3370 0.2070 0.3127 0.2997 0.2322 0.2893 0.2745 0.2714 0.2409 0.2462 0.2539 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.98691435 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405644.15441901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64445260 PAW double counting = 62369.52909886 -60748.68243429 entropy T*S EENTRO = -0.00165290 eigenvalues EBANDS = -2643.52752406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.53125088 eV energy without entropy = -413.52959797 energy(sigma->0) = -413.53069991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7009 total energy-change (2. order) :-0.9547149E-03 (-0.1407471E-05) number of electron 674.0000011 magnetization -0.0187478 augmentation part 200.2234947 magnetization -0.0129305 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.183895 electrons x Angstroem Tr[quadrupol] -14330.857937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000989 eV added-field ion interaction 18.498905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17103E-02 rms(broyden)= 0.17101E-02 rms(prec ) = 0.20471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4090 15.6991 12.0630 3.9804 2.5984 2.5984 2.6122 1.9374 1.9374 1.9160 1.4060 0.9679 0.9679 0.8123 0.8123 0.6254 0.6254 0.6937 0.6671 0.6671 0.5454 0.5454 0.1092 0.4191 0.3967 0.3967 0.3598 0.3469 0.1689 0.1689 0.1763 0.1874 0.2068 0.3141 0.3093 0.2995 0.2786 0.2750 0.2721 0.2317 0.2548 0.2491 0.2464 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.15025308 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405644.89987760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64462439 PAW double counting = 62369.35034821 -60748.50344645 entropy T*S EENTRO = -0.00164455 eigenvalues EBANDS = -2641.94677626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.53220559 eV energy without entropy = -413.53056104 energy(sigma->0) = -413.53165741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6939 total energy-change (2. order) :-0.6500668E-03 (-0.1136855E-05) number of electron 674.0000011 magnetization -0.0086554 augmentation part 200.2234580 magnetization -0.0022911 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.181690 electrons x Angstroem Tr[quadrupol] -14330.856684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000966 eV added-field ion interaction 17.735004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12941E-02 rms(broyden)= 0.12938E-02 rms(prec ) = 0.14004E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4166 15.8747 12.2270 4.2186 2.6388 2.6388 2.6480 2.1543 2.1543 1.8764 1.4443 1.0378 1.0378 0.8149 0.8149 0.6343 0.6343 0.6689 0.6689 0.6929 0.6673 0.5508 0.1098 0.4191 0.4025 0.4025 0.1689 0.1689 0.1762 0.1875 0.3478 0.3478 0.3391 0.2069 0.3139 0.3049 0.2937 0.2776 0.2723 0.2723 0.2319 0.2535 0.2475 0.2466 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.38637578 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405645.57639905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64496666 PAW double counting = 62369.15514390 -60748.30766396 entropy T*S EENTRO = -0.00164288 eigenvalues EBANDS = -2640.50794968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.53285566 eV energy without entropy = -413.53121278 energy(sigma->0) = -413.53230803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6665 total energy-change (2. order) :-0.4004120E-03 (-0.7855918E-06) number of electron 674.0000011 magnetization -0.0012212 augmentation part 200.2232829 magnetization 0.0023957 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.180246 electrons x Angstroem Tr[quadrupol] -14330.848309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000950 eV added-field ion interaction 17.056260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56729E-03 rms(broyden)= 0.56662E-03 rms(prec ) = 0.65845E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2129 12.1204 6.0452 2.3909 2.3909 3.0876 2.8088 2.3353 2.3353 1.4909 1.0337 0.9824 0.8203 0.8203 0.8436 0.6660 0.6660 0.6526 0.5721 0.5721 0.5561 0.4625 0.1102 0.3974 0.3573 0.3364 0.1762 0.1689 0.1689 0.1873 0.3107 0.3035 0.2943 0.2943 0.2256 0.2775 0.2677 0.2551 0.2396 0.2461 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.70764773 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405646.10693342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64557311 PAW double counting = 62369.14509280 -60748.29753864 entropy T*S EENTRO = -0.00165358 eigenvalues EBANDS = -2639.29975766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.53325607 eV energy without entropy = -413.53160249 energy(sigma->0) = -413.53270488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5741 total energy-change (2. order) :-0.2098831E-03 (-0.3773493E-06) number of electron 674.0000011 magnetization -0.0014572 augmentation part 200.2232409 magnetization -0.0001675 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.182268 electrons x Angstroem Tr[quadrupol] -14330.361143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000972 eV added-field ion interaction 7.458805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22791E-02 rms(broyden)= 0.22788E-02 rms(prec ) = 0.33410E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1977 12.1230 6.0382 2.4119 2.4119 3.1116 2.8487 2.3364 2.3364 1.4759 1.1053 0.8192 0.8192 0.8800 0.8800 0.7429 0.7429 0.6606 0.5734 0.5734 0.0189 0.5669 0.4745 0.4224 0.4062 0.3600 0.1759 0.1684 0.1687 0.1870 0.3351 0.2208 0.3107 0.3019 0.2964 0.2828 0.2767 0.2651 0.2498 0.2395 0.2449 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.11017095 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405646.31756910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64579840 PAW double counting = 62369.16707773 -60748.31962392 entropy T*S EENTRO = -0.00165690 eigenvalues EBANDS = -2629.49197668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.53346595 eV energy without entropy = -413.53180905 energy(sigma->0) = -413.53291365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3798 total energy-change (2. order) :-0.4202491E-05 (-0.7701376E-07) number of electron 674.0000011 magnetization -0.0014572 augmentation part 200.2232409 magnetization -0.0001675 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.183283 electrons x Angstroem Tr[quadrupol] -14330.113164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000983 eV added-field ion interaction 2.578717 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.23007160 Ewald energy TEWEN = 355822.72368027 -Hartree energ DENC = -405646.33105023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64574296 PAW double counting = 62369.13460445 -60748.28705838 entropy T*S EENTRO = -0.00165870 eigenvalues EBANDS = -2624.59843544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.53347016 eV energy without entropy = -413.53181146 energy(sigma->0) = -413.53291726 -------------------------------------------------------------------------------------------------------- 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 -74.0337 2 -74.0266 3 -74.0304 4 -74.0269 5 -74.0215 6 -74.0125 7 -74.0197 8 -74.0247 9 -74.0290 10 -74.0261 11 -74.0338 12 -74.0175 13 -74.0303 14 -74.0303 15 -74.0305 16 -74.0270 17 -74.5476 18 -74.5460 19 -74.5369 20 -74.5235 21 -74.5388 22 -74.5319 23 -74.5260 24 -74.5463 25 -74.5259 26 -74.5308 27 -74.5249 28 -74.5294 29 -74.5540 30 -74.5456 31 -74.5363 32 -74.5354 33 -74.5155 34 -74.4893 35 -74.5317 36 -74.5277 37 -74.5218 38 -74.5203 39 -74.5276 40 -74.5269 41 -74.5078 42 -74.5057 43 -74.5035 44 -74.5114 45 -74.4990 46 -74.5252 47 -74.5697 48 -74.5146 49 -73.9748 50 -74.0056 51 -73.9670 52 -74.0196 53 -74.1693 54 -73.9882 55 -73.9878 56 -74.0160 57 -74.0148 58 -73.9977 59 -74.0033 60 -74.0242 61 -74.0196 62 -74.0100 63 -73.9940 64 -74.0200 65 -38.0247 66 -39.3379 67 -39.0164 68 -40.8109 69 -76.2015 70 -76.5912 71 -76.2601 72 -75.6572 73 -94.6585 E-fermi : -0.3515 XC(G=0): -5.1211 alpha+bet : -5.3800 Fermi energy: -0.3515273370 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0398 1.00000 2 -21.2563 1.00000 3 -20.2653 1.00000 4 -19.4814 1.00000 5 -12.0755 1.00000 6 -9.9705 1.00000 7 -9.1829 1.00000 8 -8.6102 1.00000 9 -8.4525 1.00000 10 -8.1343 1.00000 11 -8.1326 1.00000 12 -8.1314 1.00000 13 -8.1279 1.00000 14 -8.1250 1.00000 15 -8.1228 1.00000 16 -7.5181 1.00000 17 -7.4545 1.00000 18 -7.2561 1.00000 19 -7.2008 1.00000 20 -7.1977 1.00000 21 -7.1962 1.00000 22 -7.1081 1.00000 23 -7.0556 1.00000 24 -7.0555 1.00000 25 -7.0502 1.00000 26 -7.0427 1.00000 27 -7.0413 1.00000 28 -7.0388 1.00000 29 -7.0375 1.00000 30 -7.0244 1.00000 31 -6.9563 1.00000 32 -6.5952 1.00000 33 -6.5942 1.00000 34 -6.5932 1.00000 35 -6.3180 1.00000 36 -6.2927 1.00000 37 -6.2920 1.00000 38 -6.2896 1.00000 39 -6.2886 1.00000 40 -6.2878 1.00000 41 -6.2857 1.00000 42 -6.2835 1.00000 43 -6.2825 1.00000 44 -6.2819 1.00000 45 -6.2816 1.00000 46 -6.2799 1.00000 47 -6.2774 1.00000 48 -6.2746 1.00000 49 -6.2721 1.00000 50 -6.1939 1.00000 51 -6.1876 1.00000 52 -6.1842 1.00000 53 -6.1376 1.00000 54 -6.1344 1.00000 55 -6.1285 1.00000 56 -6.1262 1.00000 57 -6.1230 1.00000 58 -6.1215 1.00000 59 -5.9949 1.00000 60 -5.9343 1.00000 61 -5.9281 1.00000 62 -5.9241 1.00000 63 -5.9214 1.00000 64 -5.9160 1.00000 65 -5.8110 1.00000 66 -5.8069 1.00000 67 -5.8042 1.00000 68 -5.8035 1.00000 69 -5.7987 1.00000 70 -5.7976 1.00000 71 -5.7392 1.00000 72 -5.4627 1.00000 73 -5.4587 1.00000 74 -5.4540 1.00000 75 -5.4524 1.00000 76 -5.4501 1.00000 77 -5.4487 1.00000 78 -5.3850 1.00000 79 -5.3641 1.00000 80 -5.3533 1.00000 81 -5.3145 1.00000 82 -5.2993 1.00000 83 -5.2966 1.00000 84 -5.2961 1.00000 85 -5.2944 1.00000 86 -5.2910 1.00000 87 -5.2600 1.00000 88 -5.2579 1.00000 89 -5.2535 1.00000 90 -5.2516 1.00000 91 -5.2477 1.00000 92 -5.2451 1.00000 93 -5.1487 1.00000 94 -4.8693 1.00000 95 -4.8530 1.00000 96 -4.8516 1.00000 97 -4.8436 1.00000 98 -4.8410 1.00000 99 -4.8379 1.00000 100 -4.7929 1.00000 101 -4.7910 1.00000 102 -4.7861 1.00000 103 -4.7854 1.00000 104 -4.7832 1.00000 105 -4.7820 1.00000 106 -4.7799 1.00000 107 -4.7790 1.00000 108 -4.7789 1.00000 109 -4.7782 1.00000 110 -4.7750 1.00000 111 -4.7487 1.00000 112 -4.6648 1.00000 113 -4.6454 1.00000 114 -4.6450 1.00000 115 -4.6423 1.00000 116 -4.6386 1.00000 117 -4.6367 1.00000 118 -4.4176 1.00000 119 -4.3748 1.00000 120 -4.3624 1.00000 121 -4.3555 1.00000 122 -4.3519 1.00000 123 -4.3498 1.00000 124 -4.3445 1.00000 125 -4.3433 1.00000 126 -4.3341 1.00000 127 -4.2655 1.00000 128 -4.2589 1.00000 129 -4.2493 1.00000 130 -4.2254 1.00000 131 -4.2141 1.00000 132 -4.2023 1.00000 133 -4.1929 1.00000 134 -4.1902 1.00000 135 -4.1883 1.00000 136 -4.1839 1.00000 137 -4.1085 1.00000 138 -4.0504 1.00000 139 -4.0461 1.00000 140 -4.0411 1.00000 141 -4.0373 1.00000 142 -4.0362 1.00000 143 -4.0308 1.00000 144 -4.0301 1.00000 145 -4.0265 1.00000 146 -3.9981 1.00000 147 -3.9460 1.00000 148 -3.9166 1.00000 149 -3.9155 1.00000 150 -3.8871 1.00000 151 -3.8161 1.00000 152 -3.8126 1.00000 153 -3.8122 1.00000 154 -3.8090 1.00000 155 -3.8016 1.00000 156 -3.7860 1.00000 157 -3.7322 1.00000 158 -3.7238 1.00000 159 -3.7222 1.00000 160 -3.5647 1.00000 161 -3.5617 1.00000 162 -3.5605 1.00000 163 -3.5565 1.00000 164 -3.5536 1.00000 165 -3.5485 1.00000 166 -3.4637 1.00000 167 -3.4624 1.00000 168 -3.4571 1.00000 169 -3.4485 1.00000 170 -3.4481 1.00000 171 -3.4444 1.00000 172 -3.4399 1.00000 173 -3.4211 1.00000 174 -3.3878 1.00000 175 -3.3792 1.00000 176 -3.3757 1.00000 177 -3.3728 1.00000 178 -3.3706 1.00000 179 -3.3679 1.00000 180 -3.3649 1.00000 181 -3.3645 1.00000 182 -3.3628 1.00000 183 -3.3617 1.00000 184 -3.3588 1.00000 185 -3.3569 1.00000 186 -3.3555 1.00000 187 -3.3514 1.00000 188 -3.3496 1.00000 189 -3.3463 1.00000 190 -3.3451 1.00000 191 -3.3442 1.00000 192 -3.3389 1.00000 193 -3.3166 1.00000 194 -3.2403 1.00000 195 -3.2253 1.00000 196 -3.2205 1.00000 197 -3.2179 1.00000 198 -3.2126 1.00000 199 -3.2002 1.00000 200 -3.1712 1.00000 201 -3.1659 1.00000 202 -3.1544 1.00000 203 -3.1522 1.00000 204 -3.1490 1.00000 205 -3.1297 1.00000 206 -3.0995 1.00000 207 -3.0767 1.00000 208 -3.0669 1.00000 209 -3.0615 1.00000 210 -3.0524 1.00000 211 -3.0429 1.00000 212 -3.0337 1.00000 213 -3.0285 1.00000 214 -3.0085 1.00000 215 -2.8077 1.00000 216 -2.6630 1.00000 217 -2.6613 1.00000 218 -2.6587 1.00000 219 -2.6559 1.00000 220 -2.6525 1.00000 221 -2.6517 1.00000 222 -2.5899 1.00000 223 -2.5880 1.00000 224 -2.5858 1.00000 225 -2.5802 1.00000 226 -2.5791 1.00000 227 -2.5729 1.00000 228 -2.5445 1.00000 229 -2.5422 1.00000 230 -2.5369 1.00000 231 -2.4761 1.00000 232 -2.4645 1.00000 233 -2.4535 1.00000 234 -2.3929 1.00000 235 -2.3894 1.00000 236 -2.3854 1.00000 237 -2.3835 1.00000 238 -2.3799 1.00000 239 -2.3761 1.00000 240 -2.3502 1.00000 241 -2.3308 1.00000 242 -2.2863 1.00000 243 -2.2851 1.00000 244 -2.2820 1.00000 245 -2.2766 1.00000 246 -2.1668 1.00000 247 -2.0189 1.00000 248 -2.0045 1.00000 249 -2.0024 1.00000 250 -1.9916 1.00000 251 -1.9905 1.00000 252 -1.9875 1.00000 253 -1.9750 1.00000 254 -1.9475 1.00000 255 -1.9273 1.00000 256 -1.9159 1.00000 257 -1.9081 1.00000 258 -1.9057 1.00000 259 -1.8997 1.00000 260 -1.8990 1.00000 261 -1.8914 1.00000 262 -1.8719 1.00000 263 -1.8707 1.00000 264 -1.8661 1.00000 265 -1.8641 1.00000 266 -1.8610 1.00000 267 -1.8499 1.00000 268 -1.7179 1.00000 269 -1.7015 1.00000 270 -1.7000 1.00000 271 -1.6899 1.00000 272 -1.6839 1.00000 273 -1.6785 1.00000 274 -1.6576 1.00000 275 -1.6243 1.00000 276 -1.6199 1.00000 277 -1.6164 1.00000 278 -1.5922 1.00000 279 -1.5837 1.00000 280 -1.5775 1.00000 281 -1.5680 1.00000 282 -1.5675 1.00000 283 -1.5569 1.00000 284 -1.5510 1.00000 285 -1.5492 1.00000 286 -1.5251 1.00000 287 -1.4306 1.00000 288 -1.4187 1.00000 289 -1.4183 1.00000 290 -1.4124 1.00000 291 -1.4097 1.00000 292 -1.4084 1.00000 293 -1.3717 1.00000 294 -1.3087 1.00000 295 -1.3008 1.00000 296 -1.2959 1.00000 297 -1.1783 1.00000 298 -1.1375 1.00000 299 -1.1066 1.00000 300 -1.0731 1.00000 301 -0.9036 1.00000 302 -0.8993 1.00000 303 -0.8916 1.00000 304 -0.8884 1.00000 305 -0.8853 1.00000 306 -0.8795 1.00000 307 -0.8310 1.00000 308 -0.8286 1.00000 309 -0.7348 1.00000 310 -0.7162 1.00000 311 -0.6891 1.00000 312 -0.6851 1.00000 313 -0.6835 1.00000 314 -0.6705 1.00000 315 -0.6120 1.00000 316 -0.5749 1.00000 317 -0.5706 1.00000 318 -0.5115 1.00003 319 -0.4878 1.00040 320 -0.4824 1.00067 321 -0.4777 1.00104 322 -0.3813 0.91829 323 -0.3669 0.74687 324 -0.3266 0.13043 325 -0.3210 0.07534 326 -0.3176 0.04779 327 -0.3101 0.00295 328 -0.3091 -0.00146 329 -0.3083 -0.00463 330 -0.3075 -0.00796 331 -0.3037 -0.02002 332 -0.3028 -0.02236 333 -0.3014 -0.02531 334 -0.2978 -0.03126 335 -0.2869 -0.03481 336 -0.2602 -0.01343 337 -0.2595 -0.01290 338 -0.2550 -0.00996 339 -0.1280 -0.00000 340 -0.1131 -0.00000 341 -0.0799 -0.00000 342 -0.0776 -0.00000 343 -0.0761 -0.00000 344 -0.0749 -0.00000 345 -0.0727 -0.00000 346 -0.0654 -0.00000 347 -0.0572 -0.00000 348 -0.0545 -0.00000 349 -0.0495 -0.00000 350 -0.0487 -0.00000 351 -0.0448 -0.00000 352 -0.0436 -0.00000 353 0.0584 -0.00000 354 0.2228 -0.00000 355 0.2232 -0.00000 356 0.2262 -0.00000 357 0.2492 -0.00000 358 0.2501 -0.00000 359 0.2578 -0.00000 360 0.3518 -0.00000 361 0.5667 -0.00000 362 0.5944 -0.00000 363 0.6590 -0.00000 364 1.6996 0.00000 365 1.7056 0.00000 366 1.7089 0.00000 367 1.7096 0.00000 368 1.7107 0.00000 369 1.7111 0.00000 370 1.7793 0.00000 371 1.9041 0.00000 372 2.0390 0.00000 373 2.0411 0.00000 374 2.0508 0.00000 375 2.0552 0.00000 376 2.0593 0.00000 377 2.0716 0.00000 378 2.1426 0.00000 379 2.2272 0.00000 380 2.2298 0.00000 381 2.2418 0.00000 382 2.2499 0.00000 383 2.2511 0.00000 384 2.3243 0.00000 385 2.3756 0.00000 386 2.3824 0.00000 387 2.3997 0.00000 388 2.7132 0.00000 389 2.7240 0.00000 390 2.7257 0.00000 391 2.9205 0.00000 392 3.0807 0.00000 393 3.3472 0.00000 394 3.3638 0.00000 395 3.3832 0.00000 396 3.3934 0.00000 397 3.4731 0.00000 398 3.5991 0.00000 399 4.2731 0.00000 400 4.3612 0.00000 401 4.3756 0.00000 402 4.3911 0.00000 403 4.4434 0.00000 404 4.6921 0.00000 405 5.0325 0.00000 406 5.1186 0.00000 407 5.1326 0.00000 408 5.1995 0.00000 409 5.2232 0.00000 410 5.2688 0.00000 411 5.2981 0.00000 412 5.3618 0.00000 413 5.5923 0.00000 414 5.6436 0.00000 415 5.6474 0.00000 416 5.6832 0.00000 417 5.7427 0.00000 418 5.7645 0.00000 419 5.8071 0.00000 420 5.9141 0.00000 421 6.0852 0.00000 422 6.2084 0.00000 423 6.2299 0.00000 424 6.2678 0.00000 425 6.2771 0.00000 426 6.3172 0.00000 427 6.3975 0.00000 428 6.4349 0.00000 429 6.5962 0.00000 430 6.6327 0.00000 431 6.6478 0.00000 432 6.7242 0.00000 433 6.7761 0.00000 434 6.8252 0.00000 435 6.8524 0.00000 436 6.9231 0.00000 437 7.0109 0.00000 438 7.0324 0.00000 439 7.0427 0.00000 440 7.0855 0.00000 441 7.1501 0.00000 442 7.1859 0.00000 443 7.2519 0.00000 444 7.3089 0.00000 445 7.3564 0.00000 446 7.3968 0.00000 447 7.4130 0.00000 448 10.7257 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0398 1.00000 2 -21.2561 1.00000 3 -20.2652 1.00000 4 -19.4813 1.00000 5 -12.0755 1.00000 6 -9.7270 1.00000 7 -9.1836 1.00000 8 -9.0453 1.00000 9 -8.4607 1.00000 10 -8.4359 1.00000 11 -8.4317 1.00000 12 -8.3639 1.00000 13 -7.7344 1.00000 14 -7.5467 1.00000 15 -7.5441 1.00000 16 -7.4170 1.00000 17 -7.3556 1.00000 18 -7.2356 1.00000 19 -7.2156 1.00000 20 -7.2078 1.00000 21 -7.2003 1.00000 22 -7.1477 1.00000 23 -7.0346 1.00000 24 -7.0273 1.00000 25 -7.0056 1.00000 26 -6.9696 1.00000 27 -6.8710 1.00000 28 -6.8667 1.00000 29 -6.8320 1.00000 30 -6.8056 1.00000 31 -6.8040 1.00000 32 -6.7048 1.00000 33 -6.6995 1.00000 34 -6.6600 1.00000 35 -6.5892 1.00000 36 -6.5878 1.00000 37 -6.5714 1.00000 38 -6.4822 1.00000 39 -6.4695 1.00000 40 -6.4689 1.00000 41 -6.4459 1.00000 42 -6.4422 1.00000 43 -6.3394 1.00000 44 -6.3328 1.00000 45 -6.3204 1.00000 46 -6.2833 1.00000 47 -6.2261 1.00000 48 -6.2219 1.00000 49 -6.1623 1.00000 50 -6.1595 1.00000 51 -6.1396 1.00000 52 -6.1287 1.00000 53 -6.1152 1.00000 54 -6.1071 1.00000 55 -6.0957 1.00000 56 -6.0832 1.00000 57 -6.0645 1.00000 58 -6.0627 1.00000 59 -6.0595 1.00000 60 -6.0566 1.00000 61 -6.0527 1.00000 62 -6.0506 1.00000 63 -5.9725 1.00000 64 -5.9706 1.00000 65 -5.9025 1.00000 66 -5.8975 1.00000 67 -5.8608 1.00000 68 -5.8133 1.00000 69 -5.8009 1.00000 70 -5.7570 1.00000 71 -5.7226 1.00000 72 -5.7166 1.00000 73 -5.7103 1.00000 74 -5.6930 1.00000 75 -5.6394 1.00000 76 -5.6368 1.00000 77 -5.5192 1.00000 78 -5.5141 1.00000 79 -5.4081 1.00000 80 -5.4007 1.00000 81 -5.3493 1.00000 82 -5.3436 1.00000 83 -5.3208 1.00000 84 -5.2964 1.00000 85 -5.2790 1.00000 86 -5.2221 1.00000 87 -5.1895 1.00000 88 -5.1720 1.00000 89 -5.1681 1.00000 90 -5.1473 1.00000 91 -5.1240 1.00000 92 -5.1177 1.00000 93 -5.1018 1.00000 94 -5.0881 1.00000 95 -5.0481 1.00000 96 -5.0034 1.00000 97 -4.9977 1.00000 98 -4.9418 1.00000 99 -4.9331 1.00000 100 -4.8960 1.00000 101 -4.8887 1.00000 102 -4.8651 1.00000 103 -4.8600 1.00000 104 -4.8540 1.00000 105 -4.8233 1.00000 106 -4.8191 1.00000 107 -4.7408 1.00000 108 -4.7343 1.00000 109 -4.7112 1.00000 110 -4.7017 1.00000 111 -4.6730 1.00000 112 -4.6642 1.00000 113 -4.6233 1.00000 114 -4.6167 1.00000 115 -4.5811 1.00000 116 -4.4872 1.00000 117 -4.4781 1.00000 118 -4.4726 1.00000 119 -4.4404 1.00000 120 -4.4314 1.00000 121 -4.3782 1.00000 122 -4.3624 1.00000 123 -4.3032 1.00000 124 -4.2789 1.00000 125 -4.2719 1.00000 126 -4.2650 1.00000 127 -4.2562 1.00000 128 -4.2392 1.00000 129 -4.2014 1.00000 130 -4.1755 1.00000 131 -4.1656 1.00000 132 -4.1603 1.00000 133 -4.1513 1.00000 134 -4.1278 1.00000 135 -4.1049 1.00000 136 -4.0997 1.00000 137 -4.0869 1.00000 138 -4.0804 1.00000 139 -4.0558 1.00000 140 -4.0400 1.00000 141 -4.0252 1.00000 142 -4.0122 1.00000 143 -3.9899 1.00000 144 -3.9819 1.00000 145 -3.9286 1.00000 146 -3.8932 1.00000 147 -3.8757 1.00000 148 -3.8649 1.00000 149 -3.8582 1.00000 150 -3.8494 1.00000 151 -3.8471 1.00000 152 -3.8324 1.00000 153 -3.8207 1.00000 154 -3.7785 1.00000 155 -3.7754 1.00000 156 -3.7553 1.00000 157 -3.7333 1.00000 158 -3.7272 1.00000 159 -3.7045 1.00000 160 -3.6965 1.00000 161 -3.6671 1.00000 162 -3.6573 1.00000 163 -3.6515 1.00000 164 -3.6455 1.00000 165 -3.6405 1.00000 166 -3.6325 1.00000 167 -3.6009 1.00000 168 -3.5959 1.00000 169 -3.5864 1.00000 170 -3.5387 1.00000 171 -3.5327 1.00000 172 -3.5176 1.00000 173 -3.5096 1.00000 174 -3.5017 1.00000 175 -3.4892 1.00000 176 -3.4770 1.00000 177 -3.4694 1.00000 178 -3.4621 1.00000 179 -3.4562 1.00000 180 -3.4422 1.00000 181 -3.3914 1.00000 182 -3.3766 1.00000 183 -3.3624 1.00000 184 -3.3453 1.00000 185 -3.3376 1.00000 186 -3.3342 1.00000 187 -3.3237 1.00000 188 -3.3109 1.00000 189 -3.3007 1.00000 190 -3.2983 1.00000 191 -3.2943 1.00000 192 -3.2877 1.00000 193 -3.2713 1.00000 194 -3.2616 1.00000 195 -3.2565 1.00000 196 -3.2470 1.00000 197 -3.1908 1.00000 198 -3.1794 1.00000 199 -3.1072 1.00000 200 -3.0864 1.00000 201 -3.0632 1.00000 202 -3.0102 1.00000 203 -3.0022 1.00000 204 -2.9967 1.00000 205 -2.9858 1.00000 206 -2.9759 1.00000 207 -2.9427 1.00000 208 -2.8825 1.00000 209 -2.8756 1.00000 210 -2.8699 1.00000 211 -2.8672 1.00000 212 -2.8489 1.00000 213 -2.7234 1.00000 214 -2.7136 1.00000 215 -2.7045 1.00000 216 -2.7023 1.00000 217 -2.6822 1.00000 218 -2.6526 1.00000 219 -2.5578 1.00000 220 -2.5423 1.00000 221 -2.5328 1.00000 222 -2.5309 1.00000 223 -2.5278 1.00000 224 -2.5236 1.00000 225 -2.5192 1.00000 226 -2.5158 1.00000 227 -2.5091 1.00000 228 -2.5001 1.00000 229 -2.4826 1.00000 230 -2.4682 1.00000 231 -2.4436 1.00000 232 -2.4385 1.00000 233 -2.4240 1.00000 234 -2.4165 1.00000 235 -2.3420 1.00000 236 -2.3315 1.00000 237 -2.3221 1.00000 238 -2.3175 1.00000 239 -2.3055 1.00000 240 -2.2826 1.00000 241 -2.2582 1.00000 242 -2.2489 1.00000 243 -2.1904 1.00000 244 -2.1478 1.00000 245 -2.1343 1.00000 246 -2.1178 1.00000 247 -2.0868 1.00000 248 -2.0713 1.00000 249 -2.0500 1.00000 250 -2.0467 1.00000 251 -2.0088 1.00000 252 -1.9558 1.00000 253 -1.9410 1.00000 254 -1.9367 1.00000 255 -1.8774 1.00000 256 -1.8665 1.00000 257 -1.8633 1.00000 258 -1.7613 1.00000 259 -1.7497 1.00000 260 -1.7402 1.00000 261 -1.7298 1.00000 262 -1.7205 1.00000 263 -1.7099 1.00000 264 -1.7070 1.00000 265 -1.6701 1.00000 266 -1.6357 1.00000 267 -1.5842 1.00000 268 -1.5554 1.00000 269 -1.5476 1.00000 270 -1.5472 1.00000 271 -1.5339 1.00000 272 -1.5222 1.00000 273 -1.4971 1.00000 274 -1.4835 1.00000 275 -1.4661 1.00000 276 -1.4618 1.00000 277 -1.4566 1.00000 278 -1.4502 1.00000 279 -1.4404 1.00000 280 -1.4214 1.00000 281 -1.4166 1.00000 282 -1.4054 1.00000 283 -1.3720 1.00000 284 -1.3621 1.00000 285 -1.3395 1.00000 286 -1.3237 1.00000 287 -1.3013 1.00000 288 -1.2858 1.00000 289 -1.2599 1.00000 290 -1.2560 1.00000 291 -1.2175 1.00000 292 -1.1967 1.00000 293 -1.1948 1.00000 294 -1.1918 1.00000 295 -1.1756 1.00000 296 -1.1559 1.00000 297 -1.1300 1.00000 298 -1.0279 1.00000 299 -1.0201 1.00000 300 -0.9822 1.00000 301 -0.9753 1.00000 302 -0.9688 1.00000 303 -0.9580 1.00000 304 -0.9240 1.00000 305 -0.9159 1.00000 306 -0.8857 1.00000 307 -0.8591 1.00000 308 -0.8536 1.00000 309 -0.8370 1.00000 310 -0.7986 1.00000 311 -0.7860 1.00000 312 -0.7833 1.00000 313 -0.7654 1.00000 314 -0.7341 1.00000 315 -0.7205 1.00000 316 -0.7167 1.00000 317 -0.6812 1.00000 318 -0.6655 1.00000 319 -0.6569 1.00000 320 -0.6505 1.00000 321 -0.6066 1.00000 322 -0.5890 1.00000 323 -0.5677 1.00000 324 -0.5581 1.00000 325 -0.5393 1.00000 326 -0.5369 1.00000 327 -0.5314 1.00000 328 -0.5266 1.00000 329 -0.5144 1.00002 330 -0.4893 1.00034 331 -0.4816 1.00073 332 -0.4756 1.00126 333 -0.4722 1.00169 334 -0.4643 1.00321 335 -0.4524 1.00758 336 -0.4236 1.03016 337 -0.3649 0.71770 338 -0.3478 0.43701 339 -0.3399 0.30830 340 -0.3346 0.23072 341 -0.2861 -0.03450 342 -0.2810 -0.03138 343 -0.2757 -0.02689 344 -0.2725 -0.02392 345 -0.2684 -0.02016 346 -0.2652 -0.01744 347 -0.2434 -0.00457 348 -0.2401 -0.00356 349 -0.1161 -0.00000 350 -0.0847 -0.00000 351 -0.0757 -0.00000 352 -0.0483 -0.00000 353 -0.0442 -0.00000 354 -0.0207 -0.00000 355 -0.0153 -0.00000 356 -0.0092 -0.00000 357 0.1978 -0.00000 358 0.3000 -0.00000 359 0.3184 -0.00000 360 0.3199 -0.00000 361 0.4256 -0.00000 362 0.4555 -0.00000 363 0.4976 -0.00000 364 0.5027 -0.00000 365 0.5739 -0.00000 366 1.1061 0.00000 367 1.2377 0.00000 368 1.2544 0.00000 369 1.3500 0.00000 370 1.4228 0.00000 371 1.5249 0.00000 372 1.5505 0.00000 373 1.6241 0.00000 374 1.6262 0.00000 375 1.7374 0.00000 376 1.7897 0.00000 377 1.9466 0.00000 378 1.9667 0.00000 379 2.1220 0.00000 380 2.1383 0.00000 381 2.4592 0.00000 382 2.5713 0.00000 383 2.6501 0.00000 384 2.6727 0.00000 385 2.7872 0.00000 386 2.8500 0.00000 387 3.0572 0.00000 388 3.1609 0.00000 389 3.1738 0.00000 390 3.2163 0.00000 391 3.2304 0.00000 392 3.3899 0.00000 393 3.6536 0.00000 394 3.7641 0.00000 395 3.8589 0.00000 396 3.8876 0.00000 397 3.9543 0.00000 398 3.9771 0.00000 399 4.0747 0.00000 400 4.1002 0.00000 401 4.2682 0.00000 402 4.8992 0.00000 403 4.9101 0.00000 404 5.0051 0.00000 405 5.1086 0.00000 406 5.1576 0.00000 407 5.2523 0.00000 408 5.2980 0.00000 409 5.3321 0.00000 410 5.3658 0.00000 411 5.4096 0.00000 412 5.5503 0.00000 413 5.6097 0.00000 414 5.6431 0.00000 415 5.6663 0.00000 416 5.7643 0.00000 417 5.7997 0.00000 418 5.8301 0.00000 419 5.8369 0.00000 420 5.8426 0.00000 421 5.8577 0.00000 422 5.8854 0.00000 423 5.9116 0.00000 424 5.9453 0.00000 425 6.0068 0.00000 426 6.1041 0.00000 427 6.2020 0.00000 428 6.2927 0.00000 429 6.3629 0.00000 430 6.4424 0.00000 431 6.4866 0.00000 432 6.5283 0.00000 433 6.5834 0.00000 434 6.6216 0.00000 435 6.6391 0.00000 436 6.6601 0.00000 437 6.6955 0.00000 438 6.7301 0.00000 439 6.7474 0.00000 440 6.8057 0.00000 441 6.8136 0.00000 442 6.8877 0.00000 443 6.9777 0.00000 444 7.0248 0.00000 445 7.0450 0.00000 446 7.1303 0.00000 447 7.1855 0.00000 448 7.2479 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.0398 1.00000 2 -21.2561 1.00000 3 -20.2652 1.00000 4 -19.4814 1.00000 5 -12.0755 1.00000 6 -9.7270 1.00000 7 -9.1842 1.00000 8 -9.0438 1.00000 9 -8.4733 1.00000 10 -8.4361 1.00000 11 -8.4173 1.00000 12 -8.3666 1.00000 13 -7.7359 1.00000 14 -7.5470 1.00000 15 -7.5449 1.00000 16 -7.4155 1.00000 17 -7.3468 1.00000 18 -7.2321 1.00000 19 -7.2183 1.00000 20 -7.2075 1.00000 21 -7.2052 1.00000 22 -7.1543 1.00000 23 -7.0386 1.00000 24 -7.0289 1.00000 25 -6.9969 1.00000 26 -6.9680 1.00000 27 -6.8703 1.00000 28 -6.8684 1.00000 29 -6.8332 1.00000 30 -6.8058 1.00000 31 -6.8035 1.00000 32 -6.7044 1.00000 33 -6.6986 1.00000 34 -6.6591 1.00000 35 -6.5893 1.00000 36 -6.5867 1.00000 37 -6.5687 1.00000 38 -6.4819 1.00000 39 -6.4695 1.00000 40 -6.4686 1.00000 41 -6.4462 1.00000 42 -6.4429 1.00000 43 -6.3400 1.00000 44 -6.3321 1.00000 45 -6.3176 1.00000 46 -6.2794 1.00000 47 -6.2342 1.00000 48 -6.2205 1.00000 49 -6.1634 1.00000 50 -6.1603 1.00000 51 -6.1444 1.00000 52 -6.1296 1.00000 53 -6.1160 1.00000 54 -6.1080 1.00000 55 -6.0896 1.00000 56 -6.0824 1.00000 57 -6.0694 1.00000 58 -6.0635 1.00000 59 -6.0618 1.00000 60 -6.0557 1.00000 61 -6.0526 1.00000 62 -6.0496 1.00000 63 -5.9823 1.00000 64 -5.9690 1.00000 65 -5.9070 1.00000 66 -5.8972 1.00000 67 -5.8526 1.00000 68 -5.8229 1.00000 69 -5.7990 1.00000 70 -5.7619 1.00000 71 -5.7206 1.00000 72 -5.7183 1.00000 73 -5.7115 1.00000 74 -5.6871 1.00000 75 -5.6397 1.00000 76 -5.6357 1.00000 77 -5.5187 1.00000 78 -5.5109 1.00000 79 -5.4101 1.00000 80 -5.4001 1.00000 81 -5.3521 1.00000 82 -5.3437 1.00000 83 -5.3150 1.00000 84 -5.2929 1.00000 85 -5.2857 1.00000 86 -5.2177 1.00000 87 -5.1894 1.00000 88 -5.1765 1.00000 89 -5.1684 1.00000 90 -5.1480 1.00000 91 -5.1215 1.00000 92 -5.1130 1.00000 93 -5.0993 1.00000 94 -5.0900 1.00000 95 -5.0478 1.00000 96 -5.0027 1.00000 97 -4.9955 1.00000 98 -4.9437 1.00000 99 -4.9294 1.00000 100 -4.8950 1.00000 101 -4.8887 1.00000 102 -4.8673 1.00000 103 -4.8570 1.00000 104 -4.8475 1.00000 105 -4.8216 1.00000 106 -4.8192 1.00000 107 -4.7387 1.00000 108 -4.7322 1.00000 109 -4.7086 1.00000 110 -4.6998 1.00000 111 -4.6770 1.00000 112 -4.6610 1.00000 113 -4.6242 1.00000 114 -4.6170 1.00000 115 -4.5846 1.00000 116 -4.4905 1.00000 117 -4.4797 1.00000 118 -4.4725 1.00000 119 -4.4401 1.00000 120 -4.4363 1.00000 121 -4.3795 1.00000 122 -4.3578 1.00000 123 -4.3113 1.00000 124 -4.2787 1.00000 125 -4.2735 1.00000 126 -4.2695 1.00000 127 -4.2508 1.00000 128 -4.2445 1.00000 129 -4.1881 1.00000 130 -4.1801 1.00000 131 -4.1650 1.00000 132 -4.1620 1.00000 133 -4.1476 1.00000 134 -4.1335 1.00000 135 -4.1121 1.00000 136 -4.0963 1.00000 137 -4.0888 1.00000 138 -4.0790 1.00000 139 -4.0509 1.00000 140 -4.0400 1.00000 141 -4.0263 1.00000 142 -4.0093 1.00000 143 -3.9747 1.00000 144 -3.9679 1.00000 145 -3.9440 1.00000 146 -3.8959 1.00000 147 -3.8756 1.00000 148 -3.8681 1.00000 149 -3.8605 1.00000 150 -3.8546 1.00000 151 -3.8489 1.00000 152 -3.8378 1.00000 153 -3.8165 1.00000 154 -3.7778 1.00000 155 -3.7702 1.00000 156 -3.7545 1.00000 157 -3.7329 1.00000 158 -3.7261 1.00000 159 -3.7067 1.00000 160 -3.6945 1.00000 161 -3.6661 1.00000 162 -3.6537 1.00000 163 -3.6496 1.00000 164 -3.6433 1.00000 165 -3.6393 1.00000 166 -3.6275 1.00000 167 -3.6032 1.00000 168 -3.5973 1.00000 169 -3.5856 1.00000 170 -3.5380 1.00000 171 -3.5286 1.00000 172 -3.5190 1.00000 173 -3.5088 1.00000 174 -3.4977 1.00000 175 -3.4900 1.00000 176 -3.4748 1.00000 177 -3.4679 1.00000 178 -3.4618 1.00000 179 -3.4542 1.00000 180 -3.4426 1.00000 181 -3.3947 1.00000 182 -3.3762 1.00000 183 -3.3612 1.00000 184 -3.3453 1.00000 185 -3.3383 1.00000 186 -3.3344 1.00000 187 -3.3198 1.00000 188 -3.3116 1.00000 189 -3.3035 1.00000 190 -3.2997 1.00000 191 -3.2967 1.00000 192 -3.2896 1.00000 193 -3.2724 1.00000 194 -3.2645 1.00000 195 -3.2539 1.00000 196 -3.2433 1.00000 197 -3.2053 1.00000 198 -3.1896 1.00000 199 -3.1013 1.00000 200 -3.0817 1.00000 201 -3.0743 1.00000 202 -3.0158 1.00000 203 -2.9987 1.00000 204 -2.9982 1.00000 205 -2.9837 1.00000 206 -2.9788 1.00000 207 -2.9472 1.00000 208 -2.8900 1.00000 209 -2.8764 1.00000 210 -2.8717 1.00000 211 -2.8668 1.00000 212 -2.8313 1.00000 213 -2.7203 1.00000 214 -2.7097 1.00000 215 -2.7045 1.00000 216 -2.6985 1.00000 217 -2.6926 1.00000 218 -2.6542 1.00000 219 -2.5652 1.00000 220 -2.5388 1.00000 221 -2.5374 1.00000 222 -2.5291 1.00000 223 -2.5274 1.00000 224 -2.5236 1.00000 225 -2.5195 1.00000 226 -2.5129 1.00000 227 -2.5098 1.00000 228 -2.5079 1.00000 229 -2.4752 1.00000 230 -2.4669 1.00000 231 -2.4485 1.00000 232 -2.4321 1.00000 233 -2.4255 1.00000 234 -2.4038 1.00000 235 -2.3451 1.00000 236 -2.3374 1.00000 237 -2.3263 1.00000 238 -2.3185 1.00000 239 -2.3135 1.00000 240 -2.2881 1.00000 241 -2.2602 1.00000 242 -2.2477 1.00000 243 -2.1784 1.00000 244 -2.1448 1.00000 245 -2.1303 1.00000 246 -2.1087 1.00000 247 -2.0880 1.00000 248 -2.0782 1.00000 249 -2.0502 1.00000 250 -2.0467 1.00000 251 -1.9993 1.00000 252 -1.9562 1.00000 253 -1.9490 1.00000 254 -1.9242 1.00000 255 -1.9167 1.00000 256 -1.8653 1.00000 257 -1.8611 1.00000 258 -1.7559 1.00000 259 -1.7492 1.00000 260 -1.7473 1.00000 261 -1.7282 1.00000 262 -1.7236 1.00000 263 -1.7100 1.00000 264 -1.7028 1.00000 265 -1.6698 1.00000 266 -1.6149 1.00000 267 -1.5735 1.00000 268 -1.5571 1.00000 269 -1.5533 1.00000 270 -1.5465 1.00000 271 -1.5376 1.00000 272 -1.5308 1.00000 273 -1.4985 1.00000 274 -1.4856 1.00000 275 -1.4642 1.00000 276 -1.4580 1.00000 277 -1.4565 1.00000 278 -1.4513 1.00000 279 -1.4411 1.00000 280 -1.4196 1.00000 281 -1.4120 1.00000 282 -1.4079 1.00000 283 -1.3782 1.00000 284 -1.3597 1.00000 285 -1.3378 1.00000 286 -1.3234 1.00000 287 -1.3053 1.00000 288 -1.2941 1.00000 289 -1.2603 1.00000 290 -1.2556 1.00000 291 -1.2151 1.00000 292 -1.2068 1.00000 293 -1.1951 1.00000 294 -1.1908 1.00000 295 -1.1766 1.00000 296 -1.1379 1.00000 297 -1.1289 1.00000 298 -1.0299 1.00000 299 -1.0204 1.00000 300 -0.9865 1.00000 301 -0.9798 1.00000 302 -0.9686 1.00000 303 -0.9608 1.00000 304 -0.9183 1.00000 305 -0.9132 1.00000 306 -0.8881 1.00000 307 -0.8598 1.00000 308 -0.8537 1.00000 309 -0.8365 1.00000 310 -0.7967 1.00000 311 -0.7873 1.00000 312 -0.7846 1.00000 313 -0.7532 1.00000 314 -0.7334 1.00000 315 -0.7204 1.00000 316 -0.7163 1.00000 317 -0.6833 1.00000 318 -0.6649 1.00000 319 -0.6589 1.00000 320 -0.6452 1.00000 321 -0.6063 1.00000 322 -0.5876 1.00000 323 -0.5702 1.00000 324 -0.5572 1.00000 325 -0.5388 1.00000 326 -0.5355 1.00000 327 -0.5319 1.00000 328 -0.5276 1.00000 329 -0.5132 1.00002 330 -0.4915 1.00027 331 -0.4817 1.00072 332 -0.4764 1.00117 333 -0.4730 1.00157 334 -0.4698 1.00207 335 -0.4546 1.00654 336 -0.4213 1.03194 337 -0.3670 0.74798 338 -0.3497 0.46898 339 -0.3397 0.30653 340 -0.3330 0.20923 341 -0.2862 -0.03455 342 -0.2795 -0.03022 343 -0.2771 -0.02815 344 -0.2732 -0.02460 345 -0.2698 -0.02151 346 -0.2654 -0.01761 347 -0.2426 -0.00430 348 -0.2405 -0.00368 349 -0.1167 -0.00000 350 -0.0851 -0.00000 351 -0.0784 -0.00000 352 -0.0482 -0.00000 353 -0.0425 -0.00000 354 -0.0207 -0.00000 355 -0.0141 -0.00000 356 -0.0082 -0.00000 357 0.2031 -0.00000 358 0.3040 -0.00000 359 0.3189 -0.00000 360 0.3199 -0.00000 361 0.4160 -0.00000 362 0.4554 -0.00000 363 0.4957 -0.00000 364 0.5144 -0.00000 365 0.5883 -0.00000 366 1.1166 0.00000 367 1.2401 0.00000 368 1.2612 0.00000 369 1.3346 0.00000 370 1.4162 0.00000 371 1.5225 0.00000 372 1.5702 0.00000 373 1.6246 0.00000 374 1.6265 0.00000 375 1.7200 0.00000 376 1.7958 0.00000 377 1.9512 0.00000 378 1.9551 0.00000 379 2.1180 0.00000 380 2.1385 0.00000 381 2.4602 0.00000 382 2.5660 0.00000 383 2.6460 0.00000 384 2.6630 0.00000 385 2.8142 0.00000 386 2.8983 0.00000 387 2.9915 0.00000 388 3.1487 0.00000 389 3.1745 0.00000 390 3.1976 0.00000 391 3.2561 0.00000 392 3.3837 0.00000 393 3.6633 0.00000 394 3.7297 0.00000 395 3.8451 0.00000 396 3.9050 0.00000 397 3.9460 0.00000 398 3.9753 0.00000 399 4.0824 0.00000 400 4.1298 0.00000 401 4.2632 0.00000 402 4.9004 0.00000 403 4.9107 0.00000 404 5.0520 0.00000 405 5.1127 0.00000 406 5.1270 0.00000 407 5.2508 0.00000 408 5.2994 0.00000 409 5.3242 0.00000 410 5.3596 0.00000 411 5.4448 0.00000 412 5.5624 0.00000 413 5.5920 0.00000 414 5.6098 0.00000 415 5.6779 0.00000 416 5.7782 0.00000 417 5.8126 0.00000 418 5.8219 0.00000 419 5.8327 0.00000 420 5.8450 0.00000 421 5.8505 0.00000 422 5.8676 0.00000 423 5.8983 0.00000 424 5.9384 0.00000 425 6.0393 0.00000 426 6.0855 0.00000 427 6.1909 0.00000 428 6.3177 0.00000 429 6.3724 0.00000 430 6.4149 0.00000 431 6.4405 0.00000 432 6.5384 0.00000 433 6.5865 0.00000 434 6.6218 0.00000 435 6.6399 0.00000 436 6.6580 0.00000 437 6.7101 0.00000 438 6.7330 0.00000 439 6.7664 0.00000 440 6.8084 0.00000 441 6.8364 0.00000 442 6.9115 0.00000 443 6.9774 0.00000 444 7.0084 0.00000 445 7.0338 0.00000 446 7.1032 0.00000 447 7.1276 0.00000 448 7.2854 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -24.0398 1.00000 2 -21.2561 1.00000 3 -20.2652 1.00000 4 -19.4814 1.00000 5 -12.0754 1.00000 6 -9.7274 1.00000 7 -9.1859 1.00000 8 -9.0428 1.00000 9 -8.4609 1.00000 10 -8.4351 1.00000 11 -8.4314 1.00000 12 -8.3646 1.00000 13 -7.7360 1.00000 14 -7.5449 1.00000 15 -7.5439 1.00000 16 -7.4204 1.00000 17 -7.3430 1.00000 18 -7.2316 1.00000 19 -7.2187 1.00000 20 -7.2110 1.00000 21 -7.2066 1.00000 22 -7.1565 1.00000 23 -7.0361 1.00000 24 -7.0270 1.00000 25 -6.9997 1.00000 26 -6.9684 1.00000 27 -6.8701 1.00000 28 -6.8693 1.00000 29 -6.8313 1.00000 30 -6.8036 1.00000 31 -6.8032 1.00000 32 -6.7033 1.00000 33 -6.7017 1.00000 34 -6.6598 1.00000 35 -6.5902 1.00000 36 -6.5870 1.00000 37 -6.5681 1.00000 38 -6.4813 1.00000 39 -6.4708 1.00000 40 -6.4685 1.00000 41 -6.4466 1.00000 42 -6.4456 1.00000 43 -6.3379 1.00000 44 -6.3362 1.00000 45 -6.3174 1.00000 46 -6.2793 1.00000 47 -6.2349 1.00000 48 -6.2190 1.00000 49 -6.1599 1.00000 50 -6.1566 1.00000 51 -6.1423 1.00000 52 -6.1273 1.00000 53 -6.1176 1.00000 54 -6.1077 1.00000 55 -6.0900 1.00000 56 -6.0804 1.00000 57 -6.0703 1.00000 58 -6.0643 1.00000 59 -6.0616 1.00000 60 -6.0544 1.00000 61 -6.0527 1.00000 62 -6.0478 1.00000 63 -5.9819 1.00000 64 -5.9716 1.00000 65 -5.9051 1.00000 66 -5.8979 1.00000 67 -5.8435 1.00000 68 -5.8272 1.00000 69 -5.7992 1.00000 70 -5.7593 1.00000 71 -5.7214 1.00000 72 -5.7168 1.00000 73 -5.7109 1.00000 74 -5.6860 1.00000 75 -5.6431 1.00000 76 -5.6391 1.00000 77 -5.5161 1.00000 78 -5.5132 1.00000 79 -5.4103 1.00000 80 -5.3948 1.00000 81 -5.3491 1.00000 82 -5.3449 1.00000 83 -5.3175 1.00000 84 -5.2925 1.00000 85 -5.2874 1.00000 86 -5.2191 1.00000 87 -5.1891 1.00000 88 -5.1745 1.00000 89 -5.1705 1.00000 90 -5.1529 1.00000 91 -5.1255 1.00000 92 -5.1131 1.00000 93 -5.0943 1.00000 94 -5.0855 1.00000 95 -5.0563 1.00000 96 -5.0015 1.00000 97 -4.9975 1.00000 98 -4.9403 1.00000 99 -4.9309 1.00000 100 -4.8935 1.00000 101 -4.8906 1.00000 102 -4.8669 1.00000 103 -4.8557 1.00000 104 -4.8484 1.00000 105 -4.8308 1.00000 106 -4.8229 1.00000 107 -4.7363 1.00000 108 -4.7318 1.00000 109 -4.7116 1.00000 110 -4.7001 1.00000 111 -4.6730 1.00000 112 -4.6604 1.00000 113 -4.6203 1.00000 114 -4.6164 1.00000 115 -4.5824 1.00000 116 -4.4973 1.00000 117 -4.4829 1.00000 118 -4.4722 1.00000 119 -4.4430 1.00000 120 -4.4310 1.00000 121 -4.3744 1.00000 122 -4.3537 1.00000 123 -4.3070 1.00000 124 -4.2809 1.00000 125 -4.2727 1.00000 126 -4.2602 1.00000 127 -4.2432 1.00000 128 -4.2403 1.00000 129 -4.2054 1.00000 130 -4.1654 1.00000 131 -4.1625 1.00000 132 -4.1567 1.00000 133 -4.1488 1.00000 134 -4.1395 1.00000 135 -4.1093 1.00000 136 -4.0983 1.00000 137 -4.0891 1.00000 138 -4.0880 1.00000 139 -4.0566 1.00000 140 -4.0502 1.00000 141 -4.0291 1.00000 142 -3.9888 1.00000 143 -3.9799 1.00000 144 -3.9727 1.00000 145 -3.9231 1.00000 146 -3.8855 1.00000 147 -3.8686 1.00000 148 -3.8625 1.00000 149 -3.8590 1.00000 150 -3.8540 1.00000 151 -3.8489 1.00000 152 -3.8417 1.00000 153 -3.8174 1.00000 154 -3.7764 1.00000 155 -3.7735 1.00000 156 -3.7554 1.00000 157 -3.7385 1.00000 158 -3.7339 1.00000 159 -3.7049 1.00000 160 -3.7016 1.00000 161 -3.6745 1.00000 162 -3.6579 1.00000 163 -3.6554 1.00000 164 -3.6480 1.00000 165 -3.6455 1.00000 166 -3.6274 1.00000 167 -3.6124 1.00000 168 -3.6075 1.00000 169 -3.5976 1.00000 170 -3.5420 1.00000 171 -3.5345 1.00000 172 -3.5222 1.00000 173 -3.5151 1.00000 174 -3.5045 1.00000 175 -3.4948 1.00000 176 -3.4849 1.00000 177 -3.4795 1.00000 178 -3.4663 1.00000 179 -3.4551 1.00000 180 -3.4489 1.00000 181 -3.3917 1.00000 182 -3.3774 1.00000 183 -3.3658 1.00000 184 -3.3441 1.00000 185 -3.3344 1.00000 186 -3.3334 1.00000 187 -3.3229 1.00000 188 -3.3012 1.00000 189 -3.2977 1.00000 190 -3.2928 1.00000 191 -3.2772 1.00000 192 -3.2723 1.00000 193 -3.2682 1.00000 194 -3.2651 1.00000 195 -3.2536 1.00000 196 -3.2392 1.00000 197 -3.1916 1.00000 198 -3.1840 1.00000 199 -3.1000 1.00000 200 -3.0897 1.00000 201 -3.0788 1.00000 202 -3.0092 1.00000 203 -3.0033 1.00000 204 -2.9967 1.00000 205 -2.9831 1.00000 206 -2.9807 1.00000 207 -2.9387 1.00000 208 -2.8886 1.00000 209 -2.8784 1.00000 210 -2.8717 1.00000 211 -2.8702 1.00000 212 -2.8254 1.00000 213 -2.7255 1.00000 214 -2.7102 1.00000 215 -2.7038 1.00000 216 -2.6961 1.00000 217 -2.6852 1.00000 218 -2.6570 1.00000 219 -2.5667 1.00000 220 -2.5401 1.00000 221 -2.5344 1.00000 222 -2.5294 1.00000 223 -2.5268 1.00000 224 -2.5221 1.00000 225 -2.5196 1.00000 226 -2.5120 1.00000 227 -2.5100 1.00000 228 -2.5090 1.00000 229 -2.4796 1.00000 230 -2.4686 1.00000 231 -2.4448 1.00000 232 -2.4271 1.00000 233 -2.4247 1.00000 234 -2.4047 1.00000 235 -2.3447 1.00000 236 -2.3371 1.00000 237 -2.3286 1.00000 238 -2.3242 1.00000 239 -2.3125 1.00000 240 -2.2829 1.00000 241 -2.2581 1.00000 242 -2.2410 1.00000 243 -2.1782 1.00000 244 -2.1498 1.00000 245 -2.1288 1.00000 246 -2.1111 1.00000 247 -2.0778 1.00000 248 -2.0713 1.00000 249 -2.0625 1.00000 250 -2.0387 1.00000 251 -2.0084 1.00000 252 -1.9545 1.00000 253 -1.9511 1.00000 254 -1.9204 1.00000 255 -1.9087 1.00000 256 -1.8620 1.00000 257 -1.8606 1.00000 258 -1.7648 1.00000 259 -1.7558 1.00000 260 -1.7526 1.00000 261 -1.7347 1.00000 262 -1.7227 1.00000 263 -1.7081 1.00000 264 -1.6977 1.00000 265 -1.6707 1.00000 266 -1.6126 1.00000 267 -1.5702 1.00000 268 -1.5599 1.00000 269 -1.5511 1.00000 270 -1.5462 1.00000 271 -1.5409 1.00000 272 -1.5322 1.00000 273 -1.4919 1.00000 274 -1.4880 1.00000 275 -1.4682 1.00000 276 -1.4600 1.00000 277 -1.4557 1.00000 278 -1.4529 1.00000 279 -1.4461 1.00000 280 -1.4281 1.00000 281 -1.4116 1.00000 282 -1.4058 1.00000 283 -1.3753 1.00000 284 -1.3586 1.00000 285 -1.3401 1.00000 286 -1.3283 1.00000 287 -1.3033 1.00000 288 -1.2774 1.00000 289 -1.2603 1.00000 290 -1.2505 1.00000 291 -1.2150 1.00000 292 -1.2045 1.00000 293 -1.1932 1.00000 294 -1.1919 1.00000 295 -1.1774 1.00000 296 -1.1491 1.00000 297 -1.1259 1.00000 298 -1.0250 1.00000 299 -1.0220 1.00000 300 -0.9947 1.00000 301 -0.9800 1.00000 302 -0.9695 1.00000 303 -0.9642 1.00000 304 -0.9240 1.00000 305 -0.9182 1.00000 306 -0.8870 1.00000 307 -0.8611 1.00000 308 -0.8535 1.00000 309 -0.8358 1.00000 310 -0.8090 1.00000 311 -0.7872 1.00000 312 -0.7833 1.00000 313 -0.7533 1.00000 314 -0.7345 1.00000 315 -0.7187 1.00000 316 -0.7134 1.00000 317 -0.6763 1.00000 318 -0.6653 1.00000 319 -0.6577 1.00000 320 -0.6486 1.00000 321 -0.6072 1.00000 322 -0.5877 1.00000 323 -0.5676 1.00000 324 -0.5595 1.00000 325 -0.5423 1.00000 326 -0.5381 1.00000 327 -0.5348 1.00000 328 -0.5244 1.00001 329 -0.5173 1.00001 330 -0.4910 1.00029 331 -0.4816 1.00072 332 -0.4763 1.00118 333 -0.4731 1.00157 334 -0.4550 1.00634 335 -0.4512 1.00816 336 -0.4076 1.03356 337 -0.3561 0.57677 338 -0.3425 0.34918 339 -0.3345 0.22919 340 -0.3285 0.15183 341 -0.2815 -0.03178 342 -0.2785 -0.02937 343 -0.2727 -0.02414 344 -0.2708 -0.02238 345 -0.2665 -0.01850 346 -0.2635 -0.01600 347 -0.2418 -0.00404 348 -0.2399 -0.00353 349 -0.1131 -0.00000 350 -0.0855 -0.00000 351 -0.0800 -0.00000 352 -0.0545 -0.00000 353 -0.0446 -0.00000 354 -0.0248 -0.00000 355 -0.0187 -0.00000 356 -0.0096 -0.00000 357 0.1997 -0.00000 358 0.3055 -0.00000 359 0.3170 -0.00000 360 0.3199 -0.00000 361 0.3986 -0.00000 362 0.4674 -0.00000 363 0.4913 -0.00000 364 0.5102 -0.00000 365 0.5857 -0.00000 366 1.1033 0.00000 367 1.2472 0.00000 368 1.2630 0.00000 369 1.3287 0.00000 370 1.4040 0.00000 371 1.5179 0.00000 372 1.5841 0.00000 373 1.6239 0.00000 374 1.6281 0.00000 375 1.7091 0.00000 376 1.8271 0.00000 377 1.9460 0.00000 378 1.9578 0.00000 379 2.1206 0.00000 380 2.1411 0.00000 381 2.4394 0.00000 382 2.5832 0.00000 383 2.6413 0.00000 384 2.6756 0.00000 385 2.7610 0.00000 386 2.9032 0.00000 387 3.0391 0.00000 388 3.1423 0.00000 389 3.1760 0.00000 390 3.1849 0.00000 391 3.2390 0.00000 392 3.3967 0.00000 393 3.6797 0.00000 394 3.7150 0.00000 395 3.8378 0.00000 396 3.9022 0.00000 397 3.9525 0.00000 398 3.9663 0.00000 399 4.0583 0.00000 400 4.1363 0.00000 401 4.2509 0.00000 402 4.9001 0.00000 403 4.9100 0.00000 404 5.0486 0.00000 405 5.0932 0.00000 406 5.1370 0.00000 407 5.2559 0.00000 408 5.2951 0.00000 409 5.3270 0.00000 410 5.3627 0.00000 411 5.4224 0.00000 412 5.5848 0.00000 413 5.5932 0.00000 414 5.6514 0.00000 415 5.7236 0.00000 416 5.7609 0.00000 417 5.8009 0.00000 418 5.8212 0.00000 419 5.8364 0.00000 420 5.8507 0.00000 421 5.8599 0.00000 422 5.8895 0.00000 423 5.9076 0.00000 424 5.9603 0.00000 425 5.9883 0.00000 426 6.0938 0.00000 427 6.1491 0.00000 428 6.3256 0.00000 429 6.3669 0.00000 430 6.4192 0.00000 431 6.4825 0.00000 432 6.5239 0.00000 433 6.5862 0.00000 434 6.6109 0.00000 435 6.6334 0.00000 436 6.6603 0.00000 437 6.6923 0.00000 438 6.7166 0.00000 439 6.7800 0.00000 440 6.7983 0.00000 441 6.8180 0.00000 442 6.8637 0.00000 443 6.9772 0.00000 444 6.9951 0.00000 445 7.0322 0.00000 446 7.0990 0.00000 447 7.1946 0.00000 448 7.3903 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.0399 1.00000 2 -21.2562 1.00000 3 -20.2652 1.00000 4 -19.4814 1.00000 5 -12.0755 1.00000 6 -9.2749 1.00000 7 -9.2639 1.00000 8 -9.2604 1.00000 9 -9.1674 1.00000 10 -8.4539 1.00000 11 -7.9351 1.00000 12 -7.9229 1.00000 13 -7.9179 1.00000 14 -7.5644 1.00000 15 -7.5626 1.00000 16 -7.5607 1.00000 17 -7.2827 1.00000 18 -7.1015 1.00000 19 -7.0930 1.00000 20 -7.0884 1.00000 21 -7.0879 1.00000 22 -7.0833 1.00000 23 -7.0795 1.00000 24 -7.0404 1.00000 25 -6.8038 1.00000 26 -6.8016 1.00000 27 -6.7981 1.00000 28 -6.7935 1.00000 29 -6.7839 1.00000 30 -6.7337 1.00000 31 -6.7288 1.00000 32 -6.7257 1.00000 33 -6.7241 1.00000 34 -6.7220 1.00000 35 -6.7187 1.00000 36 -6.7157 1.00000 37 -6.5881 1.00000 38 -6.5831 1.00000 39 -6.5820 1.00000 40 -6.5775 1.00000 41 -6.5721 1.00000 42 -6.5704 1.00000 43 -6.5307 1.00000 44 -6.5248 1.00000 45 -6.5196 1.00000 46 -6.2856 1.00000 47 -6.2835 1.00000 48 -6.2800 1.00000 49 -6.2771 1.00000 50 -6.2730 1.00000 51 -6.2689 1.00000 52 -6.1557 1.00000 53 -6.1527 1.00000 54 -6.1475 1.00000 55 -6.1149 1.00000 56 -6.0877 1.00000 57 -6.0851 1.00000 58 -6.0822 1.00000 59 -6.0808 1.00000 60 -6.0766 1.00000 61 -5.8942 1.00000 62 -5.8075 1.00000 63 -5.7974 1.00000 64 -5.7849 1.00000 65 -5.7798 1.00000 66 -5.7767 1.00000 67 -5.7741 1.00000 68 -5.7703 1.00000 69 -5.7626 1.00000 70 -5.7501 1.00000 71 -5.7371 1.00000 72 -5.7316 1.00000 73 -5.7043 1.00000 74 -5.6471 1.00000 75 -5.6399 1.00000 76 -5.6292 1.00000 77 -5.6289 1.00000 78 -5.6263 1.00000 79 -5.6059 1.00000 80 -5.5180 1.00000 81 -5.5094 1.00000 82 -5.4986 1.00000 83 -5.3203 1.00000 84 -5.2972 1.00000 85 -5.2921 1.00000 86 -5.2420 1.00000 87 -5.1796 1.00000 88 -5.1636 1.00000 89 -5.1622 1.00000 90 -5.1609 1.00000 91 -5.1591 1.00000 92 -5.1539 1.00000 93 -5.1478 1.00000 94 -5.1397 1.00000 95 -5.1338 1.00000 96 -5.1065 1.00000 97 -5.0850 1.00000 98 -5.0139 1.00000 99 -5.0096 1.00000 100 -5.0082 1.00000 101 -4.9124 1.00000 102 -4.8248 1.00000 103 -4.8189 1.00000 104 -4.8141 1.00000 105 -4.8113 1.00000 106 -4.8050 1.00000 107 -4.7949 1.00000 108 -4.7797 1.00000 109 -4.6702 1.00000 110 -4.6622 1.00000 111 -4.6587 1.00000 112 -4.5628 1.00000 113 -4.5345 1.00000 114 -4.5316 1.00000 115 -4.4497 1.00000 116 -4.4376 1.00000 117 -4.4368 1.00000 118 -4.4343 1.00000 119 -4.4305 1.00000 120 -4.4298 1.00000 121 -4.4244 1.00000 122 -4.4215 1.00000 123 -4.4149 1.00000 124 -4.4116 1.00000 125 -4.4090 1.00000 126 -4.3860 1.00000 127 -4.2444 1.00000 128 -4.1442 1.00000 129 -4.1357 1.00000 130 -4.1278 1.00000 131 -4.1158 1.00000 132 -4.1119 1.00000 133 -4.0983 1.00000 134 -4.0946 1.00000 135 -4.0833 1.00000 136 -4.0554 1.00000 137 -4.0449 1.00000 138 -4.0300 1.00000 139 -3.9809 1.00000 140 -3.9669 1.00000 141 -3.9619 1.00000 142 -3.9510 1.00000 143 -3.9461 1.00000 144 -3.9429 1.00000 145 -3.9362 1.00000 146 -3.9060 1.00000 147 -3.8599 1.00000 148 -3.8571 1.00000 149 -3.8540 1.00000 150 -3.8520 1.00000 151 -3.8489 1.00000 152 -3.8446 1.00000 153 -3.8366 1.00000 154 -3.8204 1.00000 155 -3.8138 1.00000 156 -3.7817 1.00000 157 -3.7772 1.00000 158 -3.7733 1.00000 159 -3.7603 1.00000 160 -3.7551 1.00000 161 -3.7458 1.00000 162 -3.7070 1.00000 163 -3.7043 1.00000 164 -3.6786 1.00000 165 -3.6374 1.00000 166 -3.6334 1.00000 167 -3.6043 1.00000 168 -3.5722 1.00000 169 -3.5686 1.00000 170 -3.5653 1.00000 171 -3.5614 1.00000 172 -3.5593 1.00000 173 -3.5566 1.00000 174 -3.5542 1.00000 175 -3.5490 1.00000 176 -3.5359 1.00000 177 -3.5240 1.00000 178 -3.5136 1.00000 179 -3.4979 1.00000 180 -3.4751 1.00000 181 -3.4728 1.00000 182 -3.4699 1.00000 183 -3.4213 1.00000 184 -3.4155 1.00000 185 -3.4046 1.00000 186 -3.3901 1.00000 187 -3.3822 1.00000 188 -3.3680 1.00000 189 -3.3286 1.00000 190 -3.3013 1.00000 191 -3.2574 1.00000 192 -3.2434 1.00000 193 -3.2340 1.00000 194 -3.2286 1.00000 195 -3.2154 1.00000 196 -3.1363 1.00000 197 -3.1318 1.00000 198 -3.1227 1.00000 199 -3.1184 1.00000 200 -3.1104 1.00000 201 -3.0815 1.00000 202 -3.0545 1.00000 203 -3.0473 1.00000 204 -2.9909 1.00000 205 -2.9705 1.00000 206 -2.9502 1.00000 207 -2.9456 1.00000 208 -2.8556 1.00000 209 -2.8269 1.00000 210 -2.8191 1.00000 211 -2.5884 1.00000 212 -2.5797 1.00000 213 -2.5611 1.00000 214 -2.5204 1.00000 215 -2.4940 1.00000 216 -2.4905 1.00000 217 -2.4872 1.00000 218 -2.4860 1.00000 219 -2.4809 1.00000 220 -2.4556 1.00000 221 -2.4539 1.00000 222 -2.4418 1.00000 223 -2.4377 1.00000 224 -2.3936 1.00000 225 -2.3849 1.00000 226 -2.3770 1.00000 227 -2.3654 1.00000 228 -2.3555 1.00000 229 -2.3385 1.00000 230 -2.3322 1.00000 231 -2.3301 1.00000 232 -2.3154 1.00000 233 -2.3072 1.00000 234 -2.2992 1.00000 235 -2.2969 1.00000 236 -2.2924 1.00000 237 -2.2648 1.00000 238 -2.2119 1.00000 239 -2.2047 1.00000 240 -2.1987 1.00000 241 -2.1960 1.00000 242 -2.1944 1.00000 243 -2.1830 1.00000 244 -2.1737 1.00000 245 -2.1230 1.00000 246 -2.0758 1.00000 247 -2.0651 1.00000 248 -2.0590 1.00000 249 -2.0571 1.00000 250 -2.0527 1.00000 251 -2.0365 1.00000 252 -2.0306 1.00000 253 -2.0146 1.00000 254 -2.0042 1.00000 255 -2.0017 1.00000 256 -1.9669 1.00000 257 -1.9622 1.00000 258 -1.9586 1.00000 259 -1.9089 1.00000 260 -1.8602 1.00000 261 -1.7262 1.00000 262 -1.7041 1.00000 263 -1.6317 1.00000 264 -1.6172 1.00000 265 -1.6072 1.00000 266 -1.5814 1.00000 267 -1.5583 1.00000 268 -1.5548 1.00000 269 -1.5524 1.00000 270 -1.5483 1.00000 271 -1.5444 1.00000 272 -1.5158 1.00000 273 -1.4531 1.00000 274 -1.4412 1.00000 275 -1.4243 1.00000 276 -1.3456 1.00000 277 -1.3409 1.00000 278 -1.3375 1.00000 279 -1.3318 1.00000 280 -1.3304 1.00000 281 -1.3266 1.00000 282 -1.3168 1.00000 283 -1.3066 1.00000 284 -1.2716 1.00000 285 -1.2274 1.00000 286 -1.2105 1.00000 287 -1.1996 1.00000 288 -1.1850 1.00000 289 -1.1830 1.00000 290 -1.1786 1.00000 291 -1.1770 1.00000 292 -1.1679 1.00000 293 -1.1642 1.00000 294 -1.1585 1.00000 295 -1.1512 1.00000 296 -1.1363 1.00000 297 -1.1338 1.00000 298 -1.1274 1.00000 299 -1.1201 1.00000 300 -1.1004 1.00000 301 -1.0702 1.00000 302 -1.0520 1.00000 303 -1.0229 1.00000 304 -0.9348 1.00000 305 -0.8868 1.00000 306 -0.8846 1.00000 307 -0.8772 1.00000 308 -0.8661 1.00000 309 -0.8593 1.00000 310 -0.8342 1.00000 311 -0.7676 1.00000 312 -0.7656 1.00000 313 -0.7614 1.00000 314 -0.6965 1.00000 315 -0.6872 1.00000 316 -0.6807 1.00000 317 -0.6781 1.00000 318 -0.6758 1.00000 319 -0.6593 1.00000 320 -0.6509 1.00000 321 -0.6438 1.00000 322 -0.6396 1.00000 323 -0.5931 1.00000 324 -0.5835 1.00000 325 -0.5801 1.00000 326 -0.5777 1.00000 327 -0.5728 1.00000 328 -0.5713 1.00000 329 -0.5441 1.00000 330 -0.5408 1.00000 331 -0.5347 1.00000 332 -0.5300 1.00000 333 -0.5279 1.00000 334 -0.5240 1.00001 335 -0.5157 1.00002 336 -0.5126 1.00003 337 -0.5105 1.00003 338 -0.5085 1.00004 339 -0.5021 1.00009 340 -0.4851 1.00052 341 -0.4727 1.00162 342 -0.4698 1.00207 343 -0.3661 0.73587 344 -0.2452 -0.00521 345 -0.2372 -0.00286 346 -0.2344 -0.00227 347 -0.2310 -0.00171 348 -0.2263 -0.00114 349 -0.2126 -0.00031 350 -0.1868 -0.00002 351 -0.1851 -0.00001 352 -0.1773 -0.00000 353 0.0899 -0.00000 354 0.0939 -0.00000 355 0.1018 -0.00000 356 0.1052 -0.00000 357 0.1077 -0.00000 358 0.1146 -0.00000 359 0.3186 -0.00000 360 0.3252 -0.00000 361 0.3308 -0.00000 362 0.3334 -0.00000 363 0.3381 -0.00000 364 0.3398 -0.00000 365 0.4383 -0.00000 366 0.4549 -0.00000 367 0.5099 -0.00000 368 0.8364 -0.00000 369 0.8858 -0.00000 370 0.9807 0.00000 371 1.2980 0.00000 372 1.3615 0.00000 373 1.3833 0.00000 374 1.3969 0.00000 375 1.4076 0.00000 376 1.4985 0.00000 377 2.1923 0.00000 378 2.4104 0.00000 379 2.4964 0.00000 380 2.5258 0.00000 381 2.5673 0.00000 382 2.6538 0.00000 383 2.9043 0.00000 384 2.9428 0.00000 385 2.9503 0.00000 386 3.0180 0.00000 387 3.2555 0.00000 388 3.4205 0.00000 389 3.4304 0.00000 390 3.4523 0.00000 391 3.6493 0.00000 392 3.6694 0.00000 393 3.6884 0.00000 394 3.7064 0.00000 395 3.7423 0.00000 396 3.8472 0.00000 397 3.8921 0.00000 398 3.9274 0.00000 399 4.0685 0.00000 400 4.2951 0.00000 401 4.3184 0.00000 402 4.3389 0.00000 403 4.5432 0.00000 404 4.5958 0.00000 405 4.6082 0.00000 406 5.0991 0.00000 407 5.1657 0.00000 408 5.2374 0.00000 409 5.3424 0.00000 410 5.4077 0.00000 411 5.5249 0.00000 412 5.5482 0.00000 413 5.6404 0.00000 414 5.6521 0.00000 415 5.6902 0.00000 416 5.7222 0.00000 417 5.7297 0.00000 418 5.7558 0.00000 419 5.8244 0.00000 420 5.8907 0.00000 421 5.9035 0.00000 422 6.0725 0.00000 423 6.1345 0.00000 424 6.2546 0.00000 425 6.2635 0.00000 426 6.2757 0.00000 427 6.3383 0.00000 428 6.3442 0.00000 429 6.3547 0.00000 430 6.3876 0.00000 431 6.4395 0.00000 432 6.4851 0.00000 433 6.4989 0.00000 434 6.5246 0.00000 435 6.5541 0.00000 436 6.6725 0.00000 437 6.7489 0.00000 438 6.7750 0.00000 439 6.8331 0.00000 440 6.8777 0.00000 441 6.9610 0.00000 442 7.0686 0.00000 443 7.1454 0.00000 444 7.1946 0.00000 445 7.2989 0.00000 446 7.3735 0.00000 447 7.4997 0.00000 448 7.5279 0.00000 Fermi energy: -0.3515273370 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0398 1.00000 2 -21.2563 1.00000 3 -20.2653 1.00000 4 -19.4814 1.00000 5 -12.0755 1.00000 6 -9.9705 1.00000 7 -9.1829 1.00000 8 -8.6102 1.00000 9 -8.4525 1.00000 10 -8.1343 1.00000 11 -8.1326 1.00000 12 -8.1314 1.00000 13 -8.1279 1.00000 14 -8.1250 1.00000 15 -8.1228 1.00000 16 -7.5181 1.00000 17 -7.4546 1.00000 18 -7.2561 1.00000 19 -7.2009 1.00000 20 -7.1978 1.00000 21 -7.1962 1.00000 22 -7.1081 1.00000 23 -7.0556 1.00000 24 -7.0555 1.00000 25 -7.0502 1.00000 26 -7.0427 1.00000 27 -7.0413 1.00000 28 -7.0388 1.00000 29 -7.0375 1.00000 30 -7.0244 1.00000 31 -6.9563 1.00000 32 -6.5953 1.00000 33 -6.5942 1.00000 34 -6.5932 1.00000 35 -6.3181 1.00000 36 -6.2927 1.00000 37 -6.2921 1.00000 38 -6.2896 1.00000 39 -6.2886 1.00000 40 -6.2878 1.00000 41 -6.2857 1.00000 42 -6.2835 1.00000 43 -6.2825 1.00000 44 -6.2820 1.00000 45 -6.2816 1.00000 46 -6.2800 1.00000 47 -6.2774 1.00000 48 -6.2746 1.00000 49 -6.2721 1.00000 50 -6.1940 1.00000 51 -6.1877 1.00000 52 -6.1842 1.00000 53 -6.1377 1.00000 54 -6.1344 1.00000 55 -6.1285 1.00000 56 -6.1262 1.00000 57 -6.1230 1.00000 58 -6.1215 1.00000 59 -5.9949 1.00000 60 -5.9344 1.00000 61 -5.9281 1.00000 62 -5.9241 1.00000 63 -5.9215 1.00000 64 -5.9160 1.00000 65 -5.8110 1.00000 66 -5.8069 1.00000 67 -5.8043 1.00000 68 -5.8035 1.00000 69 -5.7987 1.00000 70 -5.7977 1.00000 71 -5.7392 1.00000 72 -5.4627 1.00000 73 -5.4587 1.00000 74 -5.4540 1.00000 75 -5.4525 1.00000 76 -5.4501 1.00000 77 -5.4488 1.00000 78 -5.3851 1.00000 79 -5.3641 1.00000 80 -5.3534 1.00000 81 -5.3145 1.00000 82 -5.2993 1.00000 83 -5.2966 1.00000 84 -5.2961 1.00000 85 -5.2944 1.00000 86 -5.2910 1.00000 87 -5.2600 1.00000 88 -5.2580 1.00000 89 -5.2535 1.00000 90 -5.2516 1.00000 91 -5.2477 1.00000 92 -5.2451 1.00000 93 -5.1487 1.00000 94 -4.8693 1.00000 95 -4.8531 1.00000 96 -4.8517 1.00000 97 -4.8437 1.00000 98 -4.8411 1.00000 99 -4.8380 1.00000 100 -4.7929 1.00000 101 -4.7911 1.00000 102 -4.7862 1.00000 103 -4.7855 1.00000 104 -4.7833 1.00000 105 -4.7820 1.00000 106 -4.7799 1.00000 107 -4.7791 1.00000 108 -4.7789 1.00000 109 -4.7783 1.00000 110 -4.7750 1.00000 111 -4.7487 1.00000 112 -4.6648 1.00000 113 -4.6455 1.00000 114 -4.6450 1.00000 115 -4.6423 1.00000 116 -4.6386 1.00000 117 -4.6367 1.00000 118 -4.4176 1.00000 119 -4.3748 1.00000 120 -4.3624 1.00000 121 -4.3556 1.00000 122 -4.3519 1.00000 123 -4.3499 1.00000 124 -4.3445 1.00000 125 -4.3434 1.00000 126 -4.3342 1.00000 127 -4.2655 1.00000 128 -4.2589 1.00000 129 -4.2494 1.00000 130 -4.2254 1.00000 131 -4.2141 1.00000 132 -4.2023 1.00000 133 -4.1930 1.00000 134 -4.1902 1.00000 135 -4.1883 1.00000 136 -4.1840 1.00000 137 -4.1086 1.00000 138 -4.0505 1.00000 139 -4.0461 1.00000 140 -4.0412 1.00000 141 -4.0374 1.00000 142 -4.0363 1.00000 143 -4.0308 1.00000 144 -4.0301 1.00000 145 -4.0266 1.00000 146 -3.9981 1.00000 147 -3.9460 1.00000 148 -3.9167 1.00000 149 -3.9156 1.00000 150 -3.8871 1.00000 151 -3.8162 1.00000 152 -3.8126 1.00000 153 -3.8122 1.00000 154 -3.8090 1.00000 155 -3.8016 1.00000 156 -3.7860 1.00000 157 -3.7323 1.00000 158 -3.7238 1.00000 159 -3.7222 1.00000 160 -3.5647 1.00000 161 -3.5618 1.00000 162 -3.5605 1.00000 163 -3.5566 1.00000 164 -3.5537 1.00000 165 -3.5485 1.00000 166 -3.4637 1.00000 167 -3.4625 1.00000 168 -3.4572 1.00000 169 -3.4486 1.00000 170 -3.4482 1.00000 171 -3.4444 1.00000 172 -3.4400 1.00000 173 -3.4212 1.00000 174 -3.3878 1.00000 175 -3.3792 1.00000 176 -3.3757 1.00000 177 -3.3728 1.00000 178 -3.3707 1.00000 179 -3.3679 1.00000 180 -3.3650 1.00000 181 -3.3645 1.00000 182 -3.3629 1.00000 183 -3.3618 1.00000 184 -3.3588 1.00000 185 -3.3570 1.00000 186 -3.3556 1.00000 187 -3.3514 1.00000 188 -3.3496 1.00000 189 -3.3464 1.00000 190 -3.3452 1.00000 191 -3.3443 1.00000 192 -3.3389 1.00000 193 -3.3166 1.00000 194 -3.2404 1.00000 195 -3.2254 1.00000 196 -3.2205 1.00000 197 -3.2179 1.00000 198 -3.2126 1.00000 199 -3.2003 1.00000 200 -3.1713 1.00000 201 -3.1659 1.00000 202 -3.1545 1.00000 203 -3.1523 1.00000 204 -3.1491 1.00000 205 -3.1297 1.00000 206 -3.0995 1.00000 207 -3.0767 1.00000 208 -3.0669 1.00000 209 -3.0616 1.00000 210 -3.0524 1.00000 211 -3.0429 1.00000 212 -3.0337 1.00000 213 -3.0285 1.00000 214 -3.0085 1.00000 215 -2.8077 1.00000 216 -2.6630 1.00000 217 -2.6613 1.00000 218 -2.6587 1.00000 219 -2.6559 1.00000 220 -2.6525 1.00000 221 -2.6518 1.00000 222 -2.5900 1.00000 223 -2.5880 1.00000 224 -2.5859 1.00000 225 -2.5802 1.00000 226 -2.5791 1.00000 227 -2.5730 1.00000 228 -2.5445 1.00000 229 -2.5422 1.00000 230 -2.5370 1.00000 231 -2.4762 1.00000 232 -2.4645 1.00000 233 -2.4535 1.00000 234 -2.3930 1.00000 235 -2.3894 1.00000 236 -2.3854 1.00000 237 -2.3835 1.00000 238 -2.3800 1.00000 239 -2.3761 1.00000 240 -2.3502 1.00000 241 -2.3308 1.00000 242 -2.2863 1.00000 243 -2.2851 1.00000 244 -2.2821 1.00000 245 -2.2766 1.00000 246 -2.1668 1.00000 247 -2.0190 1.00000 248 -2.0045 1.00000 249 -2.0024 1.00000 250 -1.9917 1.00000 251 -1.9905 1.00000 252 -1.9875 1.00000 253 -1.9750 1.00000 254 -1.9475 1.00000 255 -1.9274 1.00000 256 -1.9159 1.00000 257 -1.9082 1.00000 258 -1.9057 1.00000 259 -1.8997 1.00000 260 -1.8990 1.00000 261 -1.8914 1.00000 262 -1.8720 1.00000 263 -1.8707 1.00000 264 -1.8662 1.00000 265 -1.8641 1.00000 266 -1.8611 1.00000 267 -1.8499 1.00000 268 -1.7180 1.00000 269 -1.7016 1.00000 270 -1.7001 1.00000 271 -1.6900 1.00000 272 -1.6840 1.00000 273 -1.6786 1.00000 274 -1.6576 1.00000 275 -1.6243 1.00000 276 -1.6200 1.00000 277 -1.6165 1.00000 278 -1.5923 1.00000 279 -1.5837 1.00000 280 -1.5775 1.00000 281 -1.5681 1.00000 282 -1.5676 1.00000 283 -1.5570 1.00000 284 -1.5511 1.00000 285 -1.5492 1.00000 286 -1.5252 1.00000 287 -1.4306 1.00000 288 -1.4187 1.00000 289 -1.4183 1.00000 290 -1.4124 1.00000 291 -1.4098 1.00000 292 -1.4084 1.00000 293 -1.3718 1.00000 294 -1.3087 1.00000 295 -1.3008 1.00000 296 -1.2960 1.00000 297 -1.1783 1.00000 298 -1.1375 1.00000 299 -1.1066 1.00000 300 -1.0732 1.00000 301 -0.9037 1.00000 302 -0.8994 1.00000 303 -0.8916 1.00000 304 -0.8884 1.00000 305 -0.8854 1.00000 306 -0.8795 1.00000 307 -0.8311 1.00000 308 -0.8287 1.00000 309 -0.7349 1.00000 310 -0.7162 1.00000 311 -0.6891 1.00000 312 -0.6852 1.00000 313 -0.6836 1.00000 314 -0.6706 1.00000 315 -0.6121 1.00000 316 -0.5749 1.00000 317 -0.5706 1.00000 318 -0.5116 1.00003 319 -0.4878 1.00040 320 -0.4825 1.00067 321 -0.4778 1.00103 322 -0.3814 0.91877 323 -0.3669 0.74756 324 -0.3266 0.13110 325 -0.3211 0.07588 326 -0.3176 0.04820 327 -0.3101 0.00318 328 -0.3091 -0.00125 329 -0.3084 -0.00445 330 -0.3075 -0.00775 331 -0.3037 -0.01989 332 -0.3028 -0.02226 333 -0.3015 -0.02519 334 -0.2978 -0.03120 335 -0.2869 -0.03483 336 -0.2602 -0.01346 337 -0.2595 -0.01292 338 -0.2551 -0.00998 339 -0.1280 -0.00000 340 -0.1132 -0.00000 341 -0.0799 -0.00000 342 -0.0776 -0.00000 343 -0.0761 -0.00000 344 -0.0749 -0.00000 345 -0.0728 -0.00000 346 -0.0654 -0.00000 347 -0.0572 -0.00000 348 -0.0546 -0.00000 349 -0.0496 -0.00000 350 -0.0487 -0.00000 351 -0.0449 -0.00000 352 -0.0436 -0.00000 353 0.0584 -0.00000 354 0.2227 -0.00000 355 0.2231 -0.00000 356 0.2261 -0.00000 357 0.2491 -0.00000 358 0.2501 -0.00000 359 0.2577 -0.00000 360 0.3517 -0.00000 361 0.5667 -0.00000 362 0.5944 -0.00000 363 0.6590 -0.00000 364 1.6996 0.00000 365 1.7056 0.00000 366 1.7089 0.00000 367 1.7096 0.00000 368 1.7106 0.00000 369 1.7110 0.00000 370 1.7793 0.00000 371 1.9040 0.00000 372 2.0389 0.00000 373 2.0411 0.00000 374 2.0507 0.00000 375 2.0551 0.00000 376 2.0592 0.00000 377 2.0716 0.00000 378 2.1426 0.00000 379 2.2272 0.00000 380 2.2297 0.00000 381 2.2417 0.00000 382 2.2498 0.00000 383 2.2510 0.00000 384 2.3243 0.00000 385 2.3756 0.00000 386 2.3824 0.00000 387 2.3997 0.00000 388 2.7132 0.00000 389 2.7240 0.00000 390 2.7257 0.00000 391 2.9206 0.00000 392 3.0807 0.00000 393 3.3471 0.00000 394 3.3637 0.00000 395 3.3831 0.00000 396 3.3933 0.00000 397 3.4731 0.00000 398 3.5990 0.00000 399 4.2729 0.00000 400 4.3612 0.00000 401 4.3755 0.00000 402 4.3909 0.00000 403 4.4433 0.00000 404 4.6936 0.00000 405 5.0473 0.00000 406 5.1326 0.00000 407 5.1880 0.00000 408 5.2038 0.00000 409 5.2256 0.00000 410 5.2690 0.00000 411 5.2983 0.00000 412 5.3723 0.00000 413 5.5973 0.00000 414 5.6460 0.00000 415 5.6829 0.00000 416 5.7407 0.00000 417 5.7637 0.00000 418 5.8036 0.00000 419 5.8074 0.00000 420 6.0825 0.00000 421 6.1091 0.00000 422 6.2298 0.00000 423 6.2477 0.00000 424 6.2770 0.00000 425 6.2913 0.00000 426 6.3273 0.00000 427 6.4104 0.00000 428 6.4487 0.00000 429 6.6424 0.00000 430 6.6886 0.00000 431 6.7266 0.00000 432 6.8150 0.00000 433 6.8729 0.00000 434 6.9276 0.00000 435 6.9567 0.00000 436 7.0194 0.00000 437 7.0533 0.00000 438 7.1678 0.00000 439 7.2545 0.00000 440 7.3773 0.00000 441 7.4372 0.00000 442 7.4800 0.00000 443 7.5296 0.00000 444 7.5437 0.00000 445 7.5688 0.00000 446 7.5873 0.00000 447 7.6237 0.00000 448 7.6837 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0398 1.00000 2 -21.2561 1.00000 3 -20.2652 1.00000 4 -19.4813 1.00000 5 -12.0755 1.00000 6 -9.7270 1.00000 7 -9.1836 1.00000 8 -9.0453 1.00000 9 -8.4607 1.00000 10 -8.4359 1.00000 11 -8.4317 1.00000 12 -8.3639 1.00000 13 -7.7344 1.00000 14 -7.5467 1.00000 15 -7.5441 1.00000 16 -7.4170 1.00000 17 -7.3556 1.00000 18 -7.2356 1.00000 19 -7.2157 1.00000 20 -7.2078 1.00000 21 -7.2003 1.00000 22 -7.1477 1.00000 23 -7.0346 1.00000 24 -7.0273 1.00000 25 -7.0056 1.00000 26 -6.9696 1.00000 27 -6.8710 1.00000 28 -6.8667 1.00000 29 -6.8320 1.00000 30 -6.8056 1.00000 31 -6.8040 1.00000 32 -6.7048 1.00000 33 -6.6995 1.00000 34 -6.6600 1.00000 35 -6.5892 1.00000 36 -6.5878 1.00000 37 -6.5715 1.00000 38 -6.4822 1.00000 39 -6.4695 1.00000 40 -6.4689 1.00000 41 -6.4459 1.00000 42 -6.4422 1.00000 43 -6.3395 1.00000 44 -6.3329 1.00000 45 -6.3205 1.00000 46 -6.2834 1.00000 47 -6.2261 1.00000 48 -6.2219 1.00000 49 -6.1623 1.00000 50 -6.1595 1.00000 51 -6.1396 1.00000 52 -6.1288 1.00000 53 -6.1152 1.00000 54 -6.1071 1.00000 55 -6.0958 1.00000 56 -6.0833 1.00000 57 -6.0646 1.00000 58 -6.0627 1.00000 59 -6.0595 1.00000 60 -6.0567 1.00000 61 -6.0527 1.00000 62 -6.0507 1.00000 63 -5.9726 1.00000 64 -5.9706 1.00000 65 -5.9025 1.00000 66 -5.8975 1.00000 67 -5.8609 1.00000 68 -5.8133 1.00000 69 -5.8010 1.00000 70 -5.7570 1.00000 71 -5.7226 1.00000 72 -5.7166 1.00000 73 -5.7103 1.00000 74 -5.6930 1.00000 75 -5.6395 1.00000 76 -5.6368 1.00000 77 -5.5193 1.00000 78 -5.5142 1.00000 79 -5.4081 1.00000 80 -5.4008 1.00000 81 -5.3493 1.00000 82 -5.3436 1.00000 83 -5.3208 1.00000 84 -5.2965 1.00000 85 -5.2791 1.00000 86 -5.2221 1.00000 87 -5.1896 1.00000 88 -5.1720 1.00000 89 -5.1681 1.00000 90 -5.1473 1.00000 91 -5.1240 1.00000 92 -5.1178 1.00000 93 -5.1019 1.00000 94 -5.0882 1.00000 95 -5.0481 1.00000 96 -5.0034 1.00000 97 -4.9977 1.00000 98 -4.9419 1.00000 99 -4.9331 1.00000 100 -4.8960 1.00000 101 -4.8888 1.00000 102 -4.8651 1.00000 103 -4.8601 1.00000 104 -4.8540 1.00000 105 -4.8234 1.00000 106 -4.8192 1.00000 107 -4.7408 1.00000 108 -4.7343 1.00000 109 -4.7113 1.00000 110 -4.7018 1.00000 111 -4.6730 1.00000 112 -4.6642 1.00000 113 -4.6234 1.00000 114 -4.6167 1.00000 115 -4.5811 1.00000 116 -4.4872 1.00000 117 -4.4781 1.00000 118 -4.4726 1.00000 119 -4.4404 1.00000 120 -4.4315 1.00000 121 -4.3782 1.00000 122 -4.3625 1.00000 123 -4.3032 1.00000 124 -4.2789 1.00000 125 -4.2719 1.00000 126 -4.2650 1.00000 127 -4.2563 1.00000 128 -4.2393 1.00000 129 -4.2014 1.00000 130 -4.1755 1.00000 131 -4.1657 1.00000 132 -4.1604 1.00000 133 -4.1513 1.00000 134 -4.1278 1.00000 135 -4.1049 1.00000 136 -4.0998 1.00000 137 -4.0869 1.00000 138 -4.0804 1.00000 139 -4.0558 1.00000 140 -4.0400 1.00000 141 -4.0252 1.00000 142 -4.0122 1.00000 143 -3.9899 1.00000 144 -3.9819 1.00000 145 -3.9287 1.00000 146 -3.8932 1.00000 147 -3.8758 1.00000 148 -3.8649 1.00000 149 -3.8582 1.00000 150 -3.8494 1.00000 151 -3.8471 1.00000 152 -3.8324 1.00000 153 -3.8207 1.00000 154 -3.7786 1.00000 155 -3.7754 1.00000 156 -3.7553 1.00000 157 -3.7333 1.00000 158 -3.7272 1.00000 159 -3.7045 1.00000 160 -3.6965 1.00000 161 -3.6672 1.00000 162 -3.6574 1.00000 163 -3.6516 1.00000 164 -3.6455 1.00000 165 -3.6405 1.00000 166 -3.6326 1.00000 167 -3.6009 1.00000 168 -3.5960 1.00000 169 -3.5865 1.00000 170 -3.5388 1.00000 171 -3.5327 1.00000 172 -3.5176 1.00000 173 -3.5097 1.00000 174 -3.5017 1.00000 175 -3.4893 1.00000 176 -3.4771 1.00000 177 -3.4694 1.00000 178 -3.4621 1.00000 179 -3.4562 1.00000 180 -3.4422 1.00000 181 -3.3915 1.00000 182 -3.3767 1.00000 183 -3.3625 1.00000 184 -3.3453 1.00000 185 -3.3377 1.00000 186 -3.3342 1.00000 187 -3.3237 1.00000 188 -3.3109 1.00000 189 -3.3007 1.00000 190 -3.2984 1.00000 191 -3.2943 1.00000 192 -3.2877 1.00000 193 -3.2713 1.00000 194 -3.2616 1.00000 195 -3.2565 1.00000 196 -3.2471 1.00000 197 -3.1909 1.00000 198 -3.1795 1.00000 199 -3.1072 1.00000 200 -3.0864 1.00000 201 -3.0633 1.00000 202 -3.0103 1.00000 203 -3.0023 1.00000 204 -2.9968 1.00000 205 -2.9858 1.00000 206 -2.9759 1.00000 207 -2.9428 1.00000 208 -2.8826 1.00000 209 -2.8756 1.00000 210 -2.8700 1.00000 211 -2.8673 1.00000 212 -2.8489 1.00000 213 -2.7234 1.00000 214 -2.7136 1.00000 215 -2.7046 1.00000 216 -2.7023 1.00000 217 -2.6823 1.00000 218 -2.6526 1.00000 219 -2.5579 1.00000 220 -2.5424 1.00000 221 -2.5328 1.00000 222 -2.5310 1.00000 223 -2.5279 1.00000 224 -2.5237 1.00000 225 -2.5192 1.00000 226 -2.5158 1.00000 227 -2.5092 1.00000 228 -2.5002 1.00000 229 -2.4827 1.00000 230 -2.4682 1.00000 231 -2.4437 1.00000 232 -2.4385 1.00000 233 -2.4241 1.00000 234 -2.4166 1.00000 235 -2.3420 1.00000 236 -2.3316 1.00000 237 -2.3221 1.00000 238 -2.3175 1.00000 239 -2.3055 1.00000 240 -2.2827 1.00000 241 -2.2583 1.00000 242 -2.2490 1.00000 243 -2.1905 1.00000 244 -2.1478 1.00000 245 -2.1343 1.00000 246 -2.1179 1.00000 247 -2.0869 1.00000 248 -2.0713 1.00000 249 -2.0501 1.00000 250 -2.0467 1.00000 251 -2.0089 1.00000 252 -1.9559 1.00000 253 -1.9410 1.00000 254 -1.9368 1.00000 255 -1.8774 1.00000 256 -1.8665 1.00000 257 -1.8634 1.00000 258 -1.7614 1.00000 259 -1.7497 1.00000 260 -1.7402 1.00000 261 -1.7299 1.00000 262 -1.7206 1.00000 263 -1.7100 1.00000 264 -1.7070 1.00000 265 -1.6702 1.00000 266 -1.6357 1.00000 267 -1.5842 1.00000 268 -1.5554 1.00000 269 -1.5476 1.00000 270 -1.5473 1.00000 271 -1.5339 1.00000 272 -1.5222 1.00000 273 -1.4972 1.00000 274 -1.4836 1.00000 275 -1.4661 1.00000 276 -1.4619 1.00000 277 -1.4566 1.00000 278 -1.4503 1.00000 279 -1.4404 1.00000 280 -1.4215 1.00000 281 -1.4167 1.00000 282 -1.4054 1.00000 283 -1.3721 1.00000 284 -1.3622 1.00000 285 -1.3395 1.00000 286 -1.3237 1.00000 287 -1.3014 1.00000 288 -1.2858 1.00000 289 -1.2600 1.00000 290 -1.2560 1.00000 291 -1.2176 1.00000 292 -1.1968 1.00000 293 -1.1948 1.00000 294 -1.1919 1.00000 295 -1.1756 1.00000 296 -1.1559 1.00000 297 -1.1300 1.00000 298 -1.0279 1.00000 299 -1.0201 1.00000 300 -0.9822 1.00000 301 -0.9754 1.00000 302 -0.9689 1.00000 303 -0.9580 1.00000 304 -0.9241 1.00000 305 -0.9159 1.00000 306 -0.8858 1.00000 307 -0.8592 1.00000 308 -0.8536 1.00000 309 -0.8371 1.00000 310 -0.7987 1.00000 311 -0.7860 1.00000 312 -0.7834 1.00000 313 -0.7654 1.00000 314 -0.7341 1.00000 315 -0.7205 1.00000 316 -0.7168 1.00000 317 -0.6813 1.00000 318 -0.6655 1.00000 319 -0.6570 1.00000 320 -0.6506 1.00000 321 -0.6067 1.00000 322 -0.5890 1.00000 323 -0.5677 1.00000 324 -0.5581 1.00000 325 -0.5394 1.00000 326 -0.5370 1.00000 327 -0.5314 1.00000 328 -0.5266 1.00000 329 -0.5144 1.00002 330 -0.4894 1.00034 331 -0.4817 1.00072 332 -0.4756 1.00125 333 -0.4722 1.00169 334 -0.4644 1.00320 335 -0.4524 1.00755 336 -0.4237 1.03012 337 -0.3650 0.71848 338 -0.3479 0.43795 339 -0.3399 0.30909 340 -0.3346 0.23147 341 -0.2862 -0.03452 342 -0.2810 -0.03142 343 -0.2757 -0.02693 344 -0.2725 -0.02396 345 -0.2684 -0.02020 346 -0.2653 -0.01748 347 -0.2435 -0.00459 348 -0.2401 -0.00358 349 -0.1162 -0.00000 350 -0.0848 -0.00000 351 -0.0757 -0.00000 352 -0.0483 -0.00000 353 -0.0442 -0.00000 354 -0.0208 -0.00000 355 -0.0154 -0.00000 356 -0.0093 -0.00000 357 0.1977 -0.00000 358 0.3000 -0.00000 359 0.3184 -0.00000 360 0.3198 -0.00000 361 0.4255 -0.00000 362 0.4555 -0.00000 363 0.4975 -0.00000 364 0.5027 -0.00000 365 0.5739 -0.00000 366 1.1060 0.00000 367 1.2377 0.00000 368 1.2544 0.00000 369 1.3499 0.00000 370 1.4228 0.00000 371 1.5249 0.00000 372 1.5504 0.00000 373 1.6241 0.00000 374 1.6262 0.00000 375 1.7373 0.00000 376 1.7896 0.00000 377 1.9466 0.00000 378 1.9667 0.00000 379 2.1219 0.00000 380 2.1382 0.00000 381 2.4592 0.00000 382 2.5713 0.00000 383 2.6501 0.00000 384 2.6727 0.00000 385 2.7871 0.00000 386 2.8500 0.00000 387 3.0573 0.00000 388 3.1608 0.00000 389 3.1738 0.00000 390 3.2163 0.00000 391 3.2303 0.00000 392 3.3898 0.00000 393 3.6535 0.00000 394 3.7640 0.00000 395 3.8588 0.00000 396 3.8875 0.00000 397 3.9543 0.00000 398 3.9770 0.00000 399 4.0747 0.00000 400 4.1001 0.00000 401 4.2682 0.00000 402 4.8992 0.00000 403 4.9101 0.00000 404 5.0072 0.00000 405 5.1120 0.00000 406 5.1660 0.00000 407 5.2569 0.00000 408 5.3255 0.00000 409 5.3567 0.00000 410 5.3834 0.00000 411 5.4147 0.00000 412 5.5539 0.00000 413 5.6112 0.00000 414 5.6544 0.00000 415 5.6920 0.00000 416 5.7777 0.00000 417 5.8019 0.00000 418 5.8356 0.00000 419 5.8411 0.00000 420 5.8605 0.00000 421 5.8846 0.00000 422 5.9054 0.00000 423 5.9437 0.00000 424 6.0073 0.00000 425 6.0873 0.00000 426 6.1978 0.00000 427 6.2709 0.00000 428 6.3703 0.00000 429 6.4349 0.00000 430 6.5266 0.00000 431 6.5513 0.00000 432 6.5915 0.00000 433 6.6260 0.00000 434 6.6581 0.00000 435 6.6655 0.00000 436 6.6959 0.00000 437 6.7273 0.00000 438 6.7747 0.00000 439 6.7967 0.00000 440 6.8120 0.00000 441 6.8414 0.00000 442 7.0037 0.00000 443 7.0986 0.00000 444 7.1813 0.00000 445 7.2690 0.00000 446 7.3182 0.00000 447 7.3820 0.00000 448 7.5484 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.0398 1.00000 2 -21.2561 1.00000 3 -20.2652 1.00000 4 -19.4813 1.00000 5 -12.0755 1.00000 6 -9.7270 1.00000 7 -9.1842 1.00000 8 -9.0438 1.00000 9 -8.4733 1.00000 10 -8.4361 1.00000 11 -8.4173 1.00000 12 -8.3666 1.00000 13 -7.7360 1.00000 14 -7.5470 1.00000 15 -7.5449 1.00000 16 -7.4155 1.00000 17 -7.3468 1.00000 18 -7.2322 1.00000 19 -7.2183 1.00000 20 -7.2075 1.00000 21 -7.2052 1.00000 22 -7.1543 1.00000 23 -7.0386 1.00000 24 -7.0290 1.00000 25 -6.9969 1.00000 26 -6.9680 1.00000 27 -6.8703 1.00000 28 -6.8684 1.00000 29 -6.8332 1.00000 30 -6.8058 1.00000 31 -6.8035 1.00000 32 -6.7044 1.00000 33 -6.6987 1.00000 34 -6.6592 1.00000 35 -6.5893 1.00000 36 -6.5867 1.00000 37 -6.5688 1.00000 38 -6.4819 1.00000 39 -6.4695 1.00000 40 -6.4686 1.00000 41 -6.4462 1.00000 42 -6.4429 1.00000 43 -6.3401 1.00000 44 -6.3321 1.00000 45 -6.3176 1.00000 46 -6.2794 1.00000 47 -6.2343 1.00000 48 -6.2206 1.00000 49 -6.1634 1.00000 50 -6.1603 1.00000 51 -6.1445 1.00000 52 -6.1297 1.00000 53 -6.1160 1.00000 54 -6.1081 1.00000 55 -6.0897 1.00000 56 -6.0825 1.00000 57 -6.0695 1.00000 58 -6.0636 1.00000 59 -6.0618 1.00000 60 -6.0558 1.00000 61 -6.0526 1.00000 62 -6.0496 1.00000 63 -5.9824 1.00000 64 -5.9691 1.00000 65 -5.9071 1.00000 66 -5.8973 1.00000 67 -5.8527 1.00000 68 -5.8229 1.00000 69 -5.7990 1.00000 70 -5.7619 1.00000 71 -5.7207 1.00000 72 -5.7183 1.00000 73 -5.7115 1.00000 74 -5.6871 1.00000 75 -5.6397 1.00000 76 -5.6357 1.00000 77 -5.5187 1.00000 78 -5.5109 1.00000 79 -5.4101 1.00000 80 -5.4002 1.00000 81 -5.3521 1.00000 82 -5.3437 1.00000 83 -5.3150 1.00000 84 -5.2929 1.00000 85 -5.2857 1.00000 86 -5.2177 1.00000 87 -5.1894 1.00000 88 -5.1765 1.00000 89 -5.1684 1.00000 90 -5.1480 1.00000 91 -5.1215 1.00000 92 -5.1131 1.00000 93 -5.0993 1.00000 94 -5.0901 1.00000 95 -5.0478 1.00000 96 -5.0027 1.00000 97 -4.9956 1.00000 98 -4.9437 1.00000 99 -4.9294 1.00000 100 -4.8950 1.00000 101 -4.8887 1.00000 102 -4.8673 1.00000 103 -4.8570 1.00000 104 -4.8475 1.00000 105 -4.8217 1.00000 106 -4.8193 1.00000 107 -4.7388 1.00000 108 -4.7323 1.00000 109 -4.7087 1.00000 110 -4.6998 1.00000 111 -4.6770 1.00000 112 -4.6610 1.00000 113 -4.6242 1.00000 114 -4.6170 1.00000 115 -4.5847 1.00000 116 -4.4905 1.00000 117 -4.4798 1.00000 118 -4.4726 1.00000 119 -4.4401 1.00000 120 -4.4363 1.00000 121 -4.3796 1.00000 122 -4.3578 1.00000 123 -4.3113 1.00000 124 -4.2787 1.00000 125 -4.2735 1.00000 126 -4.2695 1.00000 127 -4.2509 1.00000 128 -4.2445 1.00000 129 -4.1882 1.00000 130 -4.1801 1.00000 131 -4.1650 1.00000 132 -4.1620 1.00000 133 -4.1477 1.00000 134 -4.1336 1.00000 135 -4.1121 1.00000 136 -4.0964 1.00000 137 -4.0889 1.00000 138 -4.0791 1.00000 139 -4.0509 1.00000 140 -4.0400 1.00000 141 -4.0263 1.00000 142 -4.0094 1.00000 143 -3.9747 1.00000 144 -3.9680 1.00000 145 -3.9440 1.00000 146 -3.8959 1.00000 147 -3.8757 1.00000 148 -3.8681 1.00000 149 -3.8605 1.00000 150 -3.8546 1.00000 151 -3.8489 1.00000 152 -3.8378 1.00000 153 -3.8166 1.00000 154 -3.7778 1.00000 155 -3.7702 1.00000 156 -3.7546 1.00000 157 -3.7330 1.00000 158 -3.7261 1.00000 159 -3.7067 1.00000 160 -3.6945 1.00000 161 -3.6661 1.00000 162 -3.6537 1.00000 163 -3.6496 1.00000 164 -3.6433 1.00000 165 -3.6393 1.00000 166 -3.6275 1.00000 167 -3.6033 1.00000 168 -3.5974 1.00000 169 -3.5856 1.00000 170 -3.5380 1.00000 171 -3.5286 1.00000 172 -3.5190 1.00000 173 -3.5088 1.00000 174 -3.4977 1.00000 175 -3.4900 1.00000 176 -3.4749 1.00000 177 -3.4680 1.00000 178 -3.4618 1.00000 179 -3.4542 1.00000 180 -3.4426 1.00000 181 -3.3947 1.00000 182 -3.3762 1.00000 183 -3.3612 1.00000 184 -3.3454 1.00000 185 -3.3383 1.00000 186 -3.3344 1.00000 187 -3.3198 1.00000 188 -3.3116 1.00000 189 -3.3035 1.00000 190 -3.2997 1.00000 191 -3.2967 1.00000 192 -3.2896 1.00000 193 -3.2724 1.00000 194 -3.2645 1.00000 195 -3.2539 1.00000 196 -3.2433 1.00000 197 -3.2054 1.00000 198 -3.1896 1.00000 199 -3.1014 1.00000 200 -3.0817 1.00000 201 -3.0744 1.00000 202 -3.0159 1.00000 203 -2.9988 1.00000 204 -2.9982 1.00000 205 -2.9838 1.00000 206 -2.9789 1.00000 207 -2.9473 1.00000 208 -2.8900 1.00000 209 -2.8764 1.00000 210 -2.8718 1.00000 211 -2.8668 1.00000 212 -2.8313 1.00000 213 -2.7204 1.00000 214 -2.7098 1.00000 215 -2.7046 1.00000 216 -2.6986 1.00000 217 -2.6926 1.00000 218 -2.6543 1.00000 219 -2.5652 1.00000 220 -2.5389 1.00000 221 -2.5375 1.00000 222 -2.5292 1.00000 223 -2.5274 1.00000 224 -2.5236 1.00000 225 -2.5196 1.00000 226 -2.5130 1.00000 227 -2.5099 1.00000 228 -2.5080 1.00000 229 -2.4752 1.00000 230 -2.4670 1.00000 231 -2.4486 1.00000 232 -2.4321 1.00000 233 -2.4255 1.00000 234 -2.4039 1.00000 235 -2.3451 1.00000 236 -2.3374 1.00000 237 -2.3263 1.00000 238 -2.3185 1.00000 239 -2.3135 1.00000 240 -2.2881 1.00000 241 -2.2602 1.00000 242 -2.2478 1.00000 243 -2.1785 1.00000 244 -2.1449 1.00000 245 -2.1303 1.00000 246 -2.1088 1.00000 247 -2.0880 1.00000 248 -2.0783 1.00000 249 -2.0503 1.00000 250 -2.0467 1.00000 251 -1.9993 1.00000 252 -1.9563 1.00000 253 -1.9490 1.00000 254 -1.9242 1.00000 255 -1.9167 1.00000 256 -1.8654 1.00000 257 -1.8612 1.00000 258 -1.7560 1.00000 259 -1.7493 1.00000 260 -1.7474 1.00000 261 -1.7282 1.00000 262 -1.7237 1.00000 263 -1.7100 1.00000 264 -1.7028 1.00000 265 -1.6698 1.00000 266 -1.6150 1.00000 267 -1.5735 1.00000 268 -1.5572 1.00000 269 -1.5533 1.00000 270 -1.5466 1.00000 271 -1.5376 1.00000 272 -1.5308 1.00000 273 -1.4985 1.00000 274 -1.4856 1.00000 275 -1.4642 1.00000 276 -1.4580 1.00000 277 -1.4565 1.00000 278 -1.4514 1.00000 279 -1.4412 1.00000 280 -1.4197 1.00000 281 -1.4121 1.00000 282 -1.4079 1.00000 283 -1.3783 1.00000 284 -1.3597 1.00000 285 -1.3379 1.00000 286 -1.3235 1.00000 287 -1.3053 1.00000 288 -1.2942 1.00000 289 -1.2603 1.00000 290 -1.2557 1.00000 291 -1.2152 1.00000 292 -1.2068 1.00000 293 -1.1951 1.00000 294 -1.1908 1.00000 295 -1.1767 1.00000 296 -1.1379 1.00000 297 -1.1290 1.00000 298 -1.0299 1.00000 299 -1.0204 1.00000 300 -0.9866 1.00000 301 -0.9799 1.00000 302 -0.9687 1.00000 303 -0.9609 1.00000 304 -0.9183 1.00000 305 -0.9133 1.00000 306 -0.8881 1.00000 307 -0.8598 1.00000 308 -0.8537 1.00000 309 -0.8365 1.00000 310 -0.7967 1.00000 311 -0.7873 1.00000 312 -0.7847 1.00000 313 -0.7533 1.00000 314 -0.7334 1.00000 315 -0.7205 1.00000 316 -0.7164 1.00000 317 -0.6833 1.00000 318 -0.6649 1.00000 319 -0.6590 1.00000 320 -0.6452 1.00000 321 -0.6064 1.00000 322 -0.5876 1.00000 323 -0.5702 1.00000 324 -0.5572 1.00000 325 -0.5388 1.00000 326 -0.5356 1.00000 327 -0.5319 1.00000 328 -0.5277 1.00000 329 -0.5132 1.00002 330 -0.4916 1.00027 331 -0.4817 1.00072 332 -0.4765 1.00116 333 -0.4731 1.00157 334 -0.4699 1.00206 335 -0.4546 1.00652 336 -0.4213 1.03191 337 -0.3670 0.74874 338 -0.3498 0.46997 339 -0.3398 0.30728 340 -0.3331 0.20992 341 -0.2863 -0.03458 342 -0.2796 -0.03025 343 -0.2771 -0.02820 344 -0.2732 -0.02464 345 -0.2699 -0.02156 346 -0.2655 -0.01765 347 -0.2426 -0.00431 348 -0.2406 -0.00370 349 -0.1168 -0.00000 350 -0.0852 -0.00000 351 -0.0784 -0.00000 352 -0.0482 -0.00000 353 -0.0426 -0.00000 354 -0.0208 -0.00000 355 -0.0142 -0.00000 356 -0.0083 -0.00000 357 0.2030 -0.00000 358 0.3040 -0.00000 359 0.3188 -0.00000 360 0.3198 -0.00000 361 0.4159 -0.00000 362 0.4554 -0.00000 363 0.4956 -0.00000 364 0.5143 -0.00000 365 0.5882 -0.00000 366 1.1165 0.00000 367 1.2401 0.00000 368 1.2612 0.00000 369 1.3345 0.00000 370 1.4162 0.00000 371 1.5224 0.00000 372 1.5701 0.00000 373 1.6245 0.00000 374 1.6265 0.00000 375 1.7200 0.00000 376 1.7957 0.00000 377 1.9512 0.00000 378 1.9551 0.00000 379 2.1180 0.00000 380 2.1384 0.00000 381 2.4602 0.00000 382 2.5660 0.00000 383 2.6460 0.00000 384 2.6630 0.00000 385 2.8141 0.00000 386 2.8982 0.00000 387 2.9916 0.00000 388 3.1487 0.00000 389 3.1744 0.00000 390 3.1976 0.00000 391 3.2561 0.00000 392 3.3837 0.00000 393 3.6633 0.00000 394 3.7296 0.00000 395 3.8450 0.00000 396 3.9049 0.00000 397 3.9460 0.00000 398 3.9752 0.00000 399 4.0824 0.00000 400 4.1297 0.00000 401 4.2632 0.00000 402 4.9004 0.00000 403 4.9107 0.00000 404 5.0527 0.00000 405 5.1166 0.00000 406 5.1361 0.00000 407 5.2526 0.00000 408 5.3243 0.00000 409 5.3504 0.00000 410 5.3730 0.00000 411 5.4636 0.00000 412 5.5660 0.00000 413 5.5988 0.00000 414 5.6188 0.00000 415 5.6810 0.00000 416 5.7851 0.00000 417 5.8196 0.00000 418 5.8322 0.00000 419 5.8465 0.00000 420 5.8498 0.00000 421 5.8811 0.00000 422 5.9306 0.00000 423 5.9376 0.00000 424 5.9723 0.00000 425 6.0979 0.00000 426 6.1999 0.00000 427 6.2420 0.00000 428 6.3770 0.00000 429 6.4472 0.00000 430 6.4941 0.00000 431 6.5468 0.00000 432 6.5924 0.00000 433 6.6358 0.00000 434 6.6485 0.00000 435 6.6643 0.00000 436 6.7194 0.00000 437 6.7317 0.00000 438 6.7720 0.00000 439 6.8038 0.00000 440 6.8362 0.00000 441 6.8671 0.00000 442 6.9772 0.00000 443 7.1274 0.00000 444 7.2057 0.00000 445 7.2546 0.00000 446 7.2731 0.00000 447 7.3823 0.00000 448 7.4235 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -24.0398 1.00000 2 -21.2561 1.00000 3 -20.2652 1.00000 4 -19.4814 1.00000 5 -12.0754 1.00000 6 -9.7274 1.00000 7 -9.1859 1.00000 8 -9.0428 1.00000 9 -8.4609 1.00000 10 -8.4351 1.00000 11 -8.4314 1.00000 12 -8.3646 1.00000 13 -7.7360 1.00000 14 -7.5449 1.00000 15 -7.5440 1.00000 16 -7.4204 1.00000 17 -7.3430 1.00000 18 -7.2317 1.00000 19 -7.2187 1.00000 20 -7.2110 1.00000 21 -7.2066 1.00000 22 -7.1565 1.00000 23 -7.0361 1.00000 24 -7.0270 1.00000 25 -6.9997 1.00000 26 -6.9684 1.00000 27 -6.8701 1.00000 28 -6.8693 1.00000 29 -6.8314 1.00000 30 -6.8036 1.00000 31 -6.8032 1.00000 32 -6.7033 1.00000 33 -6.7017 1.00000 34 -6.6598 1.00000 35 -6.5903 1.00000 36 -6.5870 1.00000 37 -6.5681 1.00000 38 -6.4813 1.00000 39 -6.4708 1.00000 40 -6.4685 1.00000 41 -6.4466 1.00000 42 -6.4457 1.00000 43 -6.3379 1.00000 44 -6.3362 1.00000 45 -6.3175 1.00000 46 -6.2793 1.00000 47 -6.2350 1.00000 48 -6.2190 1.00000 49 -6.1600 1.00000 50 -6.1566 1.00000 51 -6.1423 1.00000 52 -6.1274 1.00000 53 -6.1177 1.00000 54 -6.1078 1.00000 55 -6.0900 1.00000 56 -6.0804 1.00000 57 -6.0703 1.00000 58 -6.0644 1.00000 59 -6.0616 1.00000 60 -6.0544 1.00000 61 -6.0527 1.00000 62 -6.0478 1.00000 63 -5.9820 1.00000 64 -5.9717 1.00000 65 -5.9051 1.00000 66 -5.8979 1.00000 67 -5.8435 1.00000 68 -5.8272 1.00000 69 -5.7992 1.00000 70 -5.7594 1.00000 71 -5.7214 1.00000 72 -5.7168 1.00000 73 -5.7109 1.00000 74 -5.6860 1.00000 75 -5.6431 1.00000 76 -5.6391 1.00000 77 -5.5161 1.00000 78 -5.5132 1.00000 79 -5.4104 1.00000 80 -5.3948 1.00000 81 -5.3491 1.00000 82 -5.3449 1.00000 83 -5.3175 1.00000 84 -5.2925 1.00000 85 -5.2874 1.00000 86 -5.2191 1.00000 87 -5.1892 1.00000 88 -5.1745 1.00000 89 -5.1706 1.00000 90 -5.1529 1.00000 91 -5.1255 1.00000 92 -5.1131 1.00000 93 -5.0943 1.00000 94 -5.0855 1.00000 95 -5.0564 1.00000 96 -5.0015 1.00000 97 -4.9975 1.00000 98 -4.9403 1.00000 99 -4.9309 1.00000 100 -4.8935 1.00000 101 -4.8907 1.00000 102 -4.8669 1.00000 103 -4.8557 1.00000 104 -4.8484 1.00000 105 -4.8309 1.00000 106 -4.8230 1.00000 107 -4.7364 1.00000 108 -4.7318 1.00000 109 -4.7116 1.00000 110 -4.7002 1.00000 111 -4.6730 1.00000 112 -4.6605 1.00000 113 -4.6203 1.00000 114 -4.6164 1.00000 115 -4.5825 1.00000 116 -4.4973 1.00000 117 -4.4829 1.00000 118 -4.4722 1.00000 119 -4.4431 1.00000 120 -4.4310 1.00000 121 -4.3745 1.00000 122 -4.3537 1.00000 123 -4.3070 1.00000 124 -4.2809 1.00000 125 -4.2728 1.00000 126 -4.2603 1.00000 127 -4.2432 1.00000 128 -4.2404 1.00000 129 -4.2055 1.00000 130 -4.1654 1.00000 131 -4.1626 1.00000 132 -4.1567 1.00000 133 -4.1489 1.00000 134 -4.1395 1.00000 135 -4.1093 1.00000 136 -4.0983 1.00000 137 -4.0891 1.00000 138 -4.0880 1.00000 139 -4.0566 1.00000 140 -4.0503 1.00000 141 -4.0291 1.00000 142 -3.9888 1.00000 143 -3.9799 1.00000 144 -3.9727 1.00000 145 -3.9232 1.00000 146 -3.8855 1.00000 147 -3.8687 1.00000 148 -3.8626 1.00000 149 -3.8590 1.00000 150 -3.8541 1.00000 151 -3.8489 1.00000 152 -3.8418 1.00000 153 -3.8174 1.00000 154 -3.7765 1.00000 155 -3.7735 1.00000 156 -3.7554 1.00000 157 -3.7385 1.00000 158 -3.7339 1.00000 159 -3.7049 1.00000 160 -3.7017 1.00000 161 -3.6745 1.00000 162 -3.6579 1.00000 163 -3.6554 1.00000 164 -3.6481 1.00000 165 -3.6456 1.00000 166 -3.6274 1.00000 167 -3.6124 1.00000 168 -3.6075 1.00000 169 -3.5977 1.00000 170 -3.5420 1.00000 171 -3.5345 1.00000 172 -3.5222 1.00000 173 -3.5151 1.00000 174 -3.5046 1.00000 175 -3.4949 1.00000 176 -3.4849 1.00000 177 -3.4796 1.00000 178 -3.4663 1.00000 179 -3.4552 1.00000 180 -3.4489 1.00000 181 -3.3918 1.00000 182 -3.3775 1.00000 183 -3.3659 1.00000 184 -3.3442 1.00000 185 -3.3345 1.00000 186 -3.3335 1.00000 187 -3.3229 1.00000 188 -3.3013 1.00000 189 -3.2977 1.00000 190 -3.2929 1.00000 191 -3.2772 1.00000 192 -3.2724 1.00000 193 -3.2682 1.00000 194 -3.2651 1.00000 195 -3.2537 1.00000 196 -3.2392 1.00000 197 -3.1916 1.00000 198 -3.1840 1.00000 199 -3.1001 1.00000 200 -3.0898 1.00000 201 -3.0788 1.00000 202 -3.0092 1.00000 203 -3.0033 1.00000 204 -2.9968 1.00000 205 -2.9832 1.00000 206 -2.9807 1.00000 207 -2.9388 1.00000 208 -2.8887 1.00000 209 -2.8784 1.00000 210 -2.8717 1.00000 211 -2.8702 1.00000 212 -2.8255 1.00000 213 -2.7256 1.00000 214 -2.7102 1.00000 215 -2.7039 1.00000 216 -2.6962 1.00000 217 -2.6853 1.00000 218 -2.6571 1.00000 219 -2.5668 1.00000 220 -2.5402 1.00000 221 -2.5344 1.00000 222 -2.5294 1.00000 223 -2.5269 1.00000 224 -2.5221 1.00000 225 -2.5196 1.00000 226 -2.5121 1.00000 227 -2.5100 1.00000 228 -2.5091 1.00000 229 -2.4796 1.00000 230 -2.4686 1.00000 231 -2.4448 1.00000 232 -2.4272 1.00000 233 -2.4248 1.00000 234 -2.4047 1.00000 235 -2.3448 1.00000 236 -2.3371 1.00000 237 -2.3287 1.00000 238 -2.3243 1.00000 239 -2.3125 1.00000 240 -2.2829 1.00000 241 -2.2581 1.00000 242 -2.2411 1.00000 243 -2.1782 1.00000 244 -2.1498 1.00000 245 -2.1288 1.00000 246 -2.1111 1.00000 247 -2.0779 1.00000 248 -2.0713 1.00000 249 -2.0625 1.00000 250 -2.0388 1.00000 251 -2.0085 1.00000 252 -1.9545 1.00000 253 -1.9511 1.00000 254 -1.9204 1.00000 255 -1.9088 1.00000 256 -1.8620 1.00000 257 -1.8607 1.00000 258 -1.7648 1.00000 259 -1.7558 1.00000 260 -1.7526 1.00000 261 -1.7348 1.00000 262 -1.7227 1.00000 263 -1.7082 1.00000 264 -1.6978 1.00000 265 -1.6707 1.00000 266 -1.6126 1.00000 267 -1.5702 1.00000 268 -1.5599 1.00000 269 -1.5511 1.00000 270 -1.5462 1.00000 271 -1.5409 1.00000 272 -1.5323 1.00000 273 -1.4919 1.00000 274 -1.4880 1.00000 275 -1.4682 1.00000 276 -1.4601 1.00000 277 -1.4557 1.00000 278 -1.4529 1.00000 279 -1.4462 1.00000 280 -1.4282 1.00000 281 -1.4116 1.00000 282 -1.4058 1.00000 283 -1.3754 1.00000 284 -1.3587 1.00000 285 -1.3401 1.00000 286 -1.3283 1.00000 287 -1.3033 1.00000 288 -1.2775 1.00000 289 -1.2604 1.00000 290 -1.2505 1.00000 291 -1.2151 1.00000 292 -1.2045 1.00000 293 -1.1932 1.00000 294 -1.1919 1.00000 295 -1.1775 1.00000 296 -1.1491 1.00000 297 -1.1260 1.00000 298 -1.0251 1.00000 299 -1.0221 1.00000 300 -0.9947 1.00000 301 -0.9800 1.00000 302 -0.9695 1.00000 303 -0.9643 1.00000 304 -0.9240 1.00000 305 -0.9183 1.00000 306 -0.8871 1.00000 307 -0.8611 1.00000 308 -0.8535 1.00000 309 -0.8358 1.00000 310 -0.8090 1.00000 311 -0.7873 1.00000 312 -0.7834 1.00000 313 -0.7533 1.00000 314 -0.7346 1.00000 315 -0.7188 1.00000 316 -0.7135 1.00000 317 -0.6764 1.00000 318 -0.6654 1.00000 319 -0.6577 1.00000 320 -0.6486 1.00000 321 -0.6072 1.00000 322 -0.5877 1.00000 323 -0.5676 1.00000 324 -0.5596 1.00000 325 -0.5424 1.00000 326 -0.5382 1.00000 327 -0.5349 1.00000 328 -0.5244 1.00001 329 -0.5174 1.00001 330 -0.4910 1.00029 331 -0.4817 1.00072 332 -0.4764 1.00118 333 -0.4731 1.00156 334 -0.4551 1.00632 335 -0.4513 1.00814 336 -0.4076 1.03359 337 -0.3561 0.57757 338 -0.3425 0.35010 339 -0.3345 0.22991 340 -0.3285 0.15238 341 -0.2816 -0.03182 342 -0.2786 -0.02942 343 -0.2727 -0.02418 344 -0.2708 -0.02242 345 -0.2665 -0.01854 346 -0.2636 -0.01604 347 -0.2418 -0.00406 348 -0.2400 -0.00354 349 -0.1132 -0.00000 350 -0.0856 -0.00000 351 -0.0800 -0.00000 352 -0.0546 -0.00000 353 -0.0447 -0.00000 354 -0.0249 -0.00000 355 -0.0187 -0.00000 356 -0.0096 -0.00000 357 0.1997 -0.00000 358 0.3055 -0.00000 359 0.3169 -0.00000 360 0.3198 -0.00000 361 0.3986 -0.00000 362 0.4673 -0.00000 363 0.4913 -0.00000 364 0.5101 -0.00000 365 0.5857 -0.00000 366 1.1032 0.00000 367 1.2472 0.00000 368 1.2630 0.00000 369 1.3286 0.00000 370 1.4039 0.00000 371 1.5179 0.00000 372 1.5841 0.00000 373 1.6239 0.00000 374 1.6280 0.00000 375 1.7090 0.00000 376 1.8270 0.00000 377 1.9459 0.00000 378 1.9578 0.00000 379 2.1206 0.00000 380 2.1411 0.00000 381 2.4393 0.00000 382 2.5831 0.00000 383 2.6413 0.00000 384 2.6755 0.00000 385 2.7610 0.00000 386 2.9031 0.00000 387 3.0392 0.00000 388 3.1423 0.00000 389 3.1760 0.00000 390 3.1849 0.00000 391 3.2389 0.00000 392 3.3967 0.00000 393 3.6796 0.00000 394 3.7149 0.00000 395 3.8377 0.00000 396 3.9021 0.00000 397 3.9524 0.00000 398 3.9662 0.00000 399 4.0583 0.00000 400 4.1362 0.00000 401 4.2509 0.00000 402 4.9001 0.00000 403 4.9100 0.00000 404 5.0524 0.00000 405 5.0951 0.00000 406 5.1449 0.00000 407 5.2584 0.00000 408 5.3206 0.00000 409 5.3601 0.00000 410 5.3715 0.00000 411 5.4295 0.00000 412 5.5866 0.00000 413 5.5971 0.00000 414 5.6821 0.00000 415 5.7457 0.00000 416 5.7657 0.00000 417 5.8023 0.00000 418 5.8353 0.00000 419 5.8484 0.00000 420 5.8622 0.00000 421 5.8822 0.00000 422 5.9002 0.00000 423 5.9346 0.00000 424 6.0086 0.00000 425 6.0845 0.00000 426 6.1564 0.00000 427 6.2552 0.00000 428 6.4166 0.00000 429 6.4294 0.00000 430 6.5062 0.00000 431 6.5419 0.00000 432 6.5869 0.00000 433 6.6178 0.00000 434 6.6370 0.00000 435 6.6562 0.00000 436 6.6880 0.00000 437 6.7140 0.00000 438 6.7866 0.00000 439 6.7968 0.00000 440 6.8196 0.00000 441 6.8569 0.00000 442 6.9656 0.00000 443 7.0508 0.00000 444 7.1808 0.00000 445 7.2629 0.00000 446 7.2995 0.00000 447 7.3222 0.00000 448 7.4875 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -24.0399 1.00000 2 -21.2562 1.00000 3 -20.2652 1.00000 4 -19.4814 1.00000 5 -12.0755 1.00000 6 -9.2749 1.00000 7 -9.2639 1.00000 8 -9.2604 1.00000 9 -9.1674 1.00000 10 -8.4539 1.00000 11 -7.9351 1.00000 12 -7.9230 1.00000 13 -7.9179 1.00000 14 -7.5644 1.00000 15 -7.5626 1.00000 16 -7.5607 1.00000 17 -7.2827 1.00000 18 -7.1015 1.00000 19 -7.0930 1.00000 20 -7.0884 1.00000 21 -7.0879 1.00000 22 -7.0833 1.00000 23 -7.0795 1.00000 24 -7.0404 1.00000 25 -6.8039 1.00000 26 -6.8016 1.00000 27 -6.7982 1.00000 28 -6.7935 1.00000 29 -6.7839 1.00000 30 -6.7337 1.00000 31 -6.7288 1.00000 32 -6.7257 1.00000 33 -6.7241 1.00000 34 -6.7220 1.00000 35 -6.7188 1.00000 36 -6.7157 1.00000 37 -6.5881 1.00000 38 -6.5832 1.00000 39 -6.5820 1.00000 40 -6.5776 1.00000 41 -6.5721 1.00000 42 -6.5704 1.00000 43 -6.5307 1.00000 44 -6.5248 1.00000 45 -6.5196 1.00000 46 -6.2856 1.00000 47 -6.2835 1.00000 48 -6.2800 1.00000 49 -6.2771 1.00000 50 -6.2731 1.00000 51 -6.2689 1.00000 52 -6.1557 1.00000 53 -6.1527 1.00000 54 -6.1476 1.00000 55 -6.1149 1.00000 56 -6.0878 1.00000 57 -6.0852 1.00000 58 -6.0822 1.00000 59 -6.0809 1.00000 60 -6.0766 1.00000 61 -5.8942 1.00000 62 -5.8075 1.00000 63 -5.7974 1.00000 64 -5.7849 1.00000 65 -5.7799 1.00000 66 -5.7768 1.00000 67 -5.7741 1.00000 68 -5.7704 1.00000 69 -5.7626 1.00000 70 -5.7501 1.00000 71 -5.7371 1.00000 72 -5.7316 1.00000 73 -5.7043 1.00000 74 -5.6471 1.00000 75 -5.6400 1.00000 76 -5.6292 1.00000 77 -5.6289 1.00000 78 -5.6263 1.00000 79 -5.6060 1.00000 80 -5.5180 1.00000 81 -5.5095 1.00000 82 -5.4986 1.00000 83 -5.3203 1.00000 84 -5.2972 1.00000 85 -5.2922 1.00000 86 -5.2420 1.00000 87 -5.1796 1.00000 88 -5.1636 1.00000 89 -5.1622 1.00000 90 -5.1610 1.00000 91 -5.1592 1.00000 92 -5.1540 1.00000 93 -5.1479 1.00000 94 -5.1398 1.00000 95 -5.1338 1.00000 96 -5.1065 1.00000 97 -5.0850 1.00000 98 -5.0139 1.00000 99 -5.0096 1.00000 100 -5.0082 1.00000 101 -4.9124 1.00000 102 -4.8249 1.00000 103 -4.8189 1.00000 104 -4.8141 1.00000 105 -4.8114 1.00000 106 -4.8050 1.00000 107 -4.7949 1.00000 108 -4.7797 1.00000 109 -4.6702 1.00000 110 -4.6623 1.00000 111 -4.6587 1.00000 112 -4.5629 1.00000 113 -4.5346 1.00000 114 -4.5316 1.00000 115 -4.4497 1.00000 116 -4.4377 1.00000 117 -4.4369 1.00000 118 -4.4343 1.00000 119 -4.4305 1.00000 120 -4.4298 1.00000 121 -4.4245 1.00000 122 -4.4216 1.00000 123 -4.4150 1.00000 124 -4.4116 1.00000 125 -4.4091 1.00000 126 -4.3860 1.00000 127 -4.2445 1.00000 128 -4.1443 1.00000 129 -4.1357 1.00000 130 -4.1278 1.00000 131 -4.1159 1.00000 132 -4.1120 1.00000 133 -4.0984 1.00000 134 -4.0947 1.00000 135 -4.0834 1.00000 136 -4.0555 1.00000 137 -4.0449 1.00000 138 -4.0301 1.00000 139 -3.9809 1.00000 140 -3.9669 1.00000 141 -3.9619 1.00000 142 -3.9510 1.00000 143 -3.9462 1.00000 144 -3.9429 1.00000 145 -3.9362 1.00000 146 -3.9060 1.00000 147 -3.8599 1.00000 148 -3.8571 1.00000 149 -3.8540 1.00000 150 -3.8520 1.00000 151 -3.8490 1.00000 152 -3.8446 1.00000 153 -3.8366 1.00000 154 -3.8204 1.00000 155 -3.8138 1.00000 156 -3.7818 1.00000 157 -3.7773 1.00000 158 -3.7733 1.00000 159 -3.7603 1.00000 160 -3.7551 1.00000 161 -3.7458 1.00000 162 -3.7071 1.00000 163 -3.7044 1.00000 164 -3.6787 1.00000 165 -3.6374 1.00000 166 -3.6334 1.00000 167 -3.6043 1.00000 168 -3.5722 1.00000 169 -3.5687 1.00000 170 -3.5653 1.00000 171 -3.5614 1.00000 172 -3.5594 1.00000 173 -3.5567 1.00000 174 -3.5542 1.00000 175 -3.5491 1.00000 176 -3.5360 1.00000 177 -3.5241 1.00000 178 -3.5136 1.00000 179 -3.4980 1.00000 180 -3.4751 1.00000 181 -3.4728 1.00000 182 -3.4699 1.00000 183 -3.4214 1.00000 184 -3.4155 1.00000 185 -3.4047 1.00000 186 -3.3901 1.00000 187 -3.3823 1.00000 188 -3.3681 1.00000 189 -3.3287 1.00000 190 -3.3014 1.00000 191 -3.2575 1.00000 192 -3.2434 1.00000 193 -3.2341 1.00000 194 -3.2287 1.00000 195 -3.2155 1.00000 196 -3.1364 1.00000 197 -3.1319 1.00000 198 -3.1227 1.00000 199 -3.1185 1.00000 200 -3.1105 1.00000 201 -3.0815 1.00000 202 -3.0546 1.00000 203 -3.0474 1.00000 204 -2.9910 1.00000 205 -2.9705 1.00000 206 -2.9502 1.00000 207 -2.9457 1.00000 208 -2.8557 1.00000 209 -2.8269 1.00000 210 -2.8191 1.00000 211 -2.5885 1.00000 212 -2.5797 1.00000 213 -2.5612 1.00000 214 -2.5204 1.00000 215 -2.4940 1.00000 216 -2.4905 1.00000 217 -2.4872 1.00000 218 -2.4860 1.00000 219 -2.4809 1.00000 220 -2.4557 1.00000 221 -2.4539 1.00000 222 -2.4418 1.00000 223 -2.4377 1.00000 224 -2.3936 1.00000 225 -2.3849 1.00000 226 -2.3771 1.00000 227 -2.3654 1.00000 228 -2.3555 1.00000 229 -2.3386 1.00000 230 -2.3322 1.00000 231 -2.3302 1.00000 232 -2.3155 1.00000 233 -2.3073 1.00000 234 -2.2992 1.00000 235 -2.2969 1.00000 236 -2.2925 1.00000 237 -2.2648 1.00000 238 -2.2119 1.00000 239 -2.2048 1.00000 240 -2.1988 1.00000 241 -2.1961 1.00000 242 -2.1945 1.00000 243 -2.1831 1.00000 244 -2.1738 1.00000 245 -2.1231 1.00000 246 -2.0758 1.00000 247 -2.0651 1.00000 248 -2.0590 1.00000 249 -2.0571 1.00000 250 -2.0528 1.00000 251 -2.0365 1.00000 252 -2.0307 1.00000 253 -2.0146 1.00000 254 -2.0043 1.00000 255 -2.0017 1.00000 256 -1.9670 1.00000 257 -1.9623 1.00000 258 -1.9586 1.00000 259 -1.9090 1.00000 260 -1.8602 1.00000 261 -1.7262 1.00000 262 -1.7042 1.00000 263 -1.6318 1.00000 264 -1.6173 1.00000 265 -1.6072 1.00000 266 -1.5815 1.00000 267 -1.5584 1.00000 268 -1.5549 1.00000 269 -1.5525 1.00000 270 -1.5483 1.00000 271 -1.5445 1.00000 272 -1.5158 1.00000 273 -1.4531 1.00000 274 -1.4413 1.00000 275 -1.4243 1.00000 276 -1.3457 1.00000 277 -1.3409 1.00000 278 -1.3376 1.00000 279 -1.3318 1.00000 280 -1.3304 1.00000 281 -1.3267 1.00000 282 -1.3169 1.00000 283 -1.3066 1.00000 284 -1.2716 1.00000 285 -1.2275 1.00000 286 -1.2106 1.00000 287 -1.1997 1.00000 288 -1.1851 1.00000 289 -1.1831 1.00000 290 -1.1786 1.00000 291 -1.1771 1.00000 292 -1.1680 1.00000 293 -1.1643 1.00000 294 -1.1586 1.00000 295 -1.1513 1.00000 296 -1.1363 1.00000 297 -1.1338 1.00000 298 -1.1274 1.00000 299 -1.1202 1.00000 300 -1.1005 1.00000 301 -1.0703 1.00000 302 -1.0520 1.00000 303 -1.0230 1.00000 304 -0.9349 1.00000 305 -0.8868 1.00000 306 -0.8847 1.00000 307 -0.8772 1.00000 308 -0.8662 1.00000 309 -0.8593 1.00000 310 -0.8342 1.00000 311 -0.7677 1.00000 312 -0.7657 1.00000 313 -0.7615 1.00000 314 -0.6966 1.00000 315 -0.6872 1.00000 316 -0.6808 1.00000 317 -0.6782 1.00000 318 -0.6758 1.00000 319 -0.6594 1.00000 320 -0.6510 1.00000 321 -0.6438 1.00000 322 -0.6397 1.00000 323 -0.5932 1.00000 324 -0.5835 1.00000 325 -0.5801 1.00000 326 -0.5778 1.00000 327 -0.5729 1.00000 328 -0.5714 1.00000 329 -0.5441 1.00000 330 -0.5409 1.00000 331 -0.5347 1.00000 332 -0.5300 1.00000 333 -0.5279 1.00000 334 -0.5240 1.00001 335 -0.5158 1.00002 336 -0.5127 1.00003 337 -0.5106 1.00003 338 -0.5086 1.00004 339 -0.5021 1.00009 340 -0.4852 1.00052 341 -0.4728 1.00161 342 -0.4698 1.00206 343 -0.3662 0.73669 344 -0.2453 -0.00523 345 -0.2373 -0.00287 346 -0.2344 -0.00228 347 -0.2311 -0.00172 348 -0.2264 -0.00114 349 -0.2127 -0.00031 350 -0.1869 -0.00002 351 -0.1852 -0.00001 352 -0.1773 -0.00000 353 0.0899 -0.00000 354 0.0939 -0.00000 355 0.1017 -0.00000 356 0.1052 -0.00000 357 0.1077 -0.00000 358 0.1145 -0.00000 359 0.3185 -0.00000 360 0.3251 -0.00000 361 0.3307 -0.00000 362 0.3333 -0.00000 363 0.3381 -0.00000 364 0.3397 -0.00000 365 0.4383 -0.00000 366 0.4549 -0.00000 367 0.5098 -0.00000 368 0.8363 -0.00000 369 0.8858 -0.00000 370 0.9806 0.00000 371 1.2980 0.00000 372 1.3615 0.00000 373 1.3833 0.00000 374 1.3969 0.00000 375 1.4075 0.00000 376 1.4984 0.00000 377 2.1922 0.00000 378 2.4103 0.00000 379 2.4963 0.00000 380 2.5258 0.00000 381 2.5673 0.00000 382 2.6537 0.00000 383 2.9043 0.00000 384 2.9428 0.00000 385 2.9503 0.00000 386 3.0181 0.00000 387 3.2555 0.00000 388 3.4204 0.00000 389 3.4304 0.00000 390 3.4522 0.00000 391 3.6493 0.00000 392 3.6694 0.00000 393 3.6883 0.00000 394 3.7063 0.00000 395 3.7423 0.00000 396 3.8472 0.00000 397 3.8921 0.00000 398 3.9274 0.00000 399 4.0685 0.00000 400 4.2951 0.00000 401 4.3184 0.00000 402 4.3389 0.00000 403 4.5432 0.00000 404 4.5957 0.00000 405 4.6082 0.00000 406 5.1000 0.00000 407 5.1697 0.00000 408 5.2393 0.00000 409 5.3426 0.00000 410 5.4161 0.00000 411 5.5367 0.00000 412 5.5636 0.00000 413 5.6726 0.00000 414 5.7016 0.00000 415 5.7319 0.00000 416 5.7434 0.00000 417 5.7751 0.00000 418 5.8151 0.00000 419 5.8337 0.00000 420 5.8959 0.00000 421 5.9072 0.00000 422 6.0933 0.00000 423 6.2088 0.00000 424 6.2840 0.00000 425 6.3300 0.00000 426 6.3455 0.00000 427 6.3780 0.00000 428 6.4309 0.00000 429 6.4731 0.00000 430 6.4954 0.00000 431 6.5208 0.00000 432 6.5351 0.00000 433 6.6048 0.00000 434 6.6426 0.00000 435 6.6938 0.00000 436 6.7062 0.00000 437 6.7704 0.00000 438 6.8032 0.00000 439 6.8429 0.00000 440 6.8805 0.00000 441 6.9741 0.00000 442 7.1344 0.00000 443 7.1834 0.00000 444 7.3059 0.00000 445 7.5971 0.00000 446 7.7937 0.00000 447 8.1111 0.00000 448 8.1257 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 -6.752 0.000 0.000 -0.012 0.000 -6.847 0.000 0.000 0.000 -6.637 -0.000 -0.000 -0.012 0.000 -6.736 -0.000 0.000 -0.000 -6.629 0.000 0.000 0.000 -0.000 -6.728 -0.012 -0.000 0.000 -6.639 -0.000 -0.012 -0.000 0.000 0.000 -0.012 0.000 -0.000 -6.751 0.000 -0.011 0.000 -6.847 0.000 0.000 -0.012 0.000 -6.926 0.000 0.000 0.000 -6.736 -0.000 -0.000 -0.011 0.000 -6.818 -0.000 0.000 -0.000 -6.728 0.000 0.000 0.000 -0.000 -6.811 -0.012 -0.000 0.000 -6.737 -0.000 -0.012 -0.000 0.000 0.000 -0.011 0.000 -0.000 -6.847 0.000 -0.011 0.000 0.000 0.000 -0.035 -0.000 0.000 0.000 0.000 -0.035 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 -0.005 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 0.001 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 pseudopotential strength for first ion, spin component: 2 -6.752 0.000 0.000 -0.012 0.000 -6.847 0.000 0.000 0.000 -6.637 -0.000 -0.000 -0.012 0.000 -6.736 -0.000 0.000 -0.000 -6.629 0.000 0.000 0.000 -0.000 -6.728 -0.012 -0.000 0.000 -6.639 -0.000 -0.012 -0.000 0.000 0.000 -0.012 0.000 -0.000 -6.751 0.000 -0.011 0.000 -6.847 0.000 0.000 -0.012 0.000 -6.926 0.000 0.000 0.000 -6.736 -0.000 -0.000 -0.011 0.000 -6.818 -0.000 0.000 -0.000 -6.728 0.000 0.000 0.000 -0.000 -6.811 -0.012 -0.000 0.000 -6.737 -0.000 -0.012 -0.000 0.000 0.000 -0.011 0.000 -0.000 -6.847 0.000 -0.011 0.000 0.000 0.000 -0.035 -0.000 0.000 0.000 0.000 -0.035 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 -0.005 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 0.001 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 total augmentation occupancy for first ion, spin component: 1 3.192 0.001 0.001 -0.240 0.000 -2.153 -0.001 -0.001 0.053 0.000 -0.001 0.001 -0.001 -0.000 -0.051 0.000 0.001 4.052 -0.010 -0.005 -0.235 -0.001 -2.261 0.007 0.003 0.058 -0.002 0.001 -0.274 -0.001 -0.001 0.016 0.001 -0.010 4.397 0.004 -0.001 -0.001 0.007 -2.817 -0.003 0.001 0.835 -0.135 0.000 -0.338 0.000 0.000 -0.240 -0.005 0.004 4.022 -0.001 0.061 0.003 -0.003 -2.241 0.001 -0.000 -0.000 -0.000 -0.000 -0.275 0.000 0.000 -0.235 -0.001 -0.001 3.202 0.000 0.050 0.001 0.001 -2.160 -0.002 0.001 -0.052 -0.000 0.000 0.003 -2.153 -0.001 -0.001 0.061 0.000 2.748 0.001 0.001 0.074 -0.000 0.000 -0.000 0.000 0.000 0.051 -0.000 -0.001 -2.261 0.007 0.003 0.050 0.001 2.298 -0.004 -0.002 0.076 0.001 -0.000 0.261 0.000 0.001 -0.018 -0.001 0.007 -2.817 -0.003 0.001 0.001 -0.004 3.014 0.002 -0.000 -0.724 0.094 -0.000 0.392 0.000 0.000 0.053 0.003 -0.003 -2.241 0.001 0.074 -0.002 0.002 2.285 -0.000 0.000 -0.000 0.000 0.000 0.261 -0.000 0.000 0.058 0.001 0.001 -2.160 -0.000 0.076 -0.000 -0.000 2.754 0.001 0.000 0.052 0.000 -0.000 -0.003 -0.001 -0.002 0.835 -0.000 -0.002 0.000 0.001 -0.724 0.000 0.001 2.332 -0.475 0.000 0.195 0.000 -0.000 0.001 0.001 -0.135 -0.000 0.001 -0.000 -0.000 0.094 -0.000 0.000 -0.475 0.120 0.000 -0.070 -0.000 0.000 -0.001 -0.274 0.000 -0.000 -0.052 0.000 0.261 -0.000 0.000 0.052 0.000 0.000 0.281 -0.000 0.000 -0.015 -0.000 -0.001 -0.338 -0.000 -0.000 0.000 0.000 0.392 0.000 0.000 0.195 -0.070 -0.000 0.157 0.000 0.000 -0.051 -0.001 0.000 -0.275 0.000 0.051 0.001 0.000 0.261 -0.000 0.000 -0.000 0.000 0.000 0.282 -0.000 0.000 0.016 0.000 0.000 0.003 -0.000 -0.018 0.000 -0.000 -0.003 -0.000 0.000 -0.015 0.000 -0.000 0.001 0.000 -0.000 0.009 0.000 0.000 -0.000 -0.000 -0.021 -0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000 0.003 0.000 -0.000 0.016 0.000 -0.003 -0.000 -0.000 -0.018 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) -37.87521 E6 (eV) : -20.0405 E8 (eV) : -17.8347 % E8 : 47.09 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65234 1353.65234 1353.65234 Ewald 391414.98536390680.55483************ -373.86547 -309.85892 110.61572 Hartree401548.33580400992.47939************ -263.17676 -206.09034 98.67380 E(xc) -2991.69559 -2992.32447 -3010.14644 -0.41430 -0.44448 0.05443 Local ************************811005.50477 627.24827 511.31297 -207.31096 n-local 307.53051 303.26367 251.82703 -0.77898 0.23334 2.12722 augment 3337.63664 3339.38123 3447.90471 0.67570 -0.83032 -0.75534 Kinetic 9872.61960 9879.84084 10144.43242 12.90409 3.85275 -6.06438 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.81529 -39.75478 -26.75702 0.03293 0.03666 0.02205 ------------------------------------------------------------------------------------- Total -59.36017 -56.45587 -2.19285 2.62547 -1.78833 -2.63745 in kB -30.75195 -29.24736 -1.13602 1.36014 -0.92646 -1.36635 external pressure = -20.38 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 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.397E+00 -.245E+00 0.288E+04 0.390E+00 0.253E+00 -.288E+04 0.359E-02 -.110E-02 -.115E+01 -.212E-03 -.200E-02 0.595E-01 -.166E+00 -.234E+00 0.288E+04 0.157E+00 0.248E+00 -.288E+04 0.129E-01 -.801E-02 -.109E+01 0.306E-05 0.164E-02 0.589E-01 0.258E-02 -.527E+00 0.288E+04 0.114E-01 0.511E+00 -.288E+04 -.573E-02 0.231E-01 -.112E+01 0.137E-03 -.137E-02 0.601E-01 0.386E+00 -.260E+00 0.288E+04 -.379E+00 0.285E+00 -.288E+04 -.304E-02 -.173E-01 -.111E+01 -.636E-03 0.128E-02 0.603E-01 -.358E+00 0.656E-01 0.288E+04 0.343E+00 -.908E-01 -.288E+04 0.126E-01 0.247E-01 -.112E+01 -.843E-03 -.134E-02 0.598E-01 -.282E+00 0.607E+00 0.288E+04 0.278E+00 -.572E+00 -.288E+04 0.823E-02 -.302E-01 -.117E+01 -.259E-03 0.121E-02 0.599E-01 -.182E+00 0.168E+00 0.288E+04 0.217E+00 -.183E+00 -.288E+04 -.284E-01 0.210E-01 -.115E+01 0.664E-03 -.117E-02 0.602E-01 0.237E-01 -.343E-01 0.288E+04 -.479E-01 0.394E-01 -.288E+04 0.165E-01 0.323E-02 -.114E+01 0.385E-03 0.132E-02 0.597E-01 0.690E-02 0.513E-01 0.288E+04 0.101E-01 -.260E-01 -.288E+04 -.145E-01 -.171E-01 -.112E+01 0.331E-03 0.117E-02 0.607E-01 0.186E-01 -.295E+00 0.288E+04 -.284E-01 0.286E+00 -.288E+04 0.452E-02 0.160E-01 -.113E+01 0.200E-03 -.716E-03 0.601E-01 -.217E+00 -.366E-01 0.288E+04 0.212E+00 0.394E-01 -.288E+04 -.212E-02 0.150E-02 -.110E+01 0.311E-03 0.147E-02 0.592E-01 0.375E+00 -.437E+00 0.288E+04 -.375E+00 0.452E+00 -.288E+04 0.364E-02 -.122E-01 -.108E+01 -.131E-03 -.294E-03 0.607E-01 0.620E-01 0.598E+00 0.288E+04 -.378E-01 -.602E+00 -.288E+04 -.202E-01 0.602E-02 -.117E+01 0.344E-03 0.107E-02 0.600E-01 0.326E+00 0.253E+00 0.288E+04 -.312E+00 -.241E+00 -.288E+04 -.681E-02 -.651E-02 -.113E+01 0.282E-03 -.147E-02 0.599E-01 0.184E+00 0.379E+00 0.288E+04 -.176E+00 -.363E+00 -.288E+04 -.735E-02 -.158E-01 -.110E+01 -.466E-03 0.123E-02 0.595E-01 0.261E+00 0.162E+00 0.288E+04 -.283E+00 -.157E+00 -.288E+04 0.207E-01 -.429E-02 -.113E+01 -.116E-03 -.202E-02 0.599E-01 0.172E+00 -.125E+01 0.107E+04 -.164E+00 0.126E+01 -.107E+04 -.106E-01 -.167E-01 -.301E+00 0.109E-02 -.790E-03 0.187E+00 -.206E+01 0.284E+00 0.107E+04 0.207E+01 -.263E+00 -.107E+04 -.726E-02 -.282E-01 -.311E+00 -.705E-03 -.141E-02 0.186E+00 -.205E+01 -.221E+01 0.107E+04 0.202E+01 0.224E+01 -.107E+04 0.216E-01 -.190E-01 -.301E+00 -.862E-03 -.161E-02 0.187E+00 0.188E+01 0.661E+00 0.107E+04 -.185E+01 -.648E+00 -.107E+04 -.112E-02 -.146E-01 -.255E+00 -.558E-04 -.774E-03 0.187E+00 -.600E-01 0.599E+00 0.106E+04 0.430E-01 -.586E+00 -.106E+04 0.129E-01 -.203E-01 -.271E+00 0.217E-03 0.200E-02 0.186E+00 0.158E+01 0.248E+01 0.107E+04 -.157E+01 -.247E+01 -.107E+04 0.112E-02 -.920E-02 -.262E+00 -.623E-04 0.261E-03 0.185E+00 0.913E-01 -.152E+01 0.107E+04 -.833E-01 0.155E+01 -.107E+04 0.345E-02 -.228E-01 -.295E+00 -.844E-03 0.873E-03 0.186E+00 -.347E+00 0.134E+01 0.107E+04 0.404E+00 -.133E+01 -.106E+04 -.342E-01 -.116E-01 -.311E+00 -.489E-03 0.474E-03 0.185E+00 -.148E+01 0.483E-01 0.107E+04 0.144E+01 0.392E-02 -.107E+04 0.154E-01 -.409E-01 -.298E+00 0.792E-03 -.541E-03 0.187E+00 0.262E-01 -.375E+01 0.107E+04 -.141E-01 0.375E+01 -.107E+04 -.348E-01 -.287E-01 -.231E+00 -.132E-02 0.119E-03 0.188E+00 0.177E+01 0.111E+01 0.107E+04 -.178E+01 -.111E+01 -.107E+04 -.165E-02 0.498E-02 -.226E+00 -.363E-04 0.824E-04 0.187E+00 0.190E+01 -.278E+01 0.107E+04 -.189E+01 0.277E+01 -.107E+04 0.967E-02 -.245E-01 -.223E+00 0.109E-02 0.102E-02 0.188E+00 -.204E+01 0.264E+01 0.107E+04 0.205E+01 -.263E+01 -.107E+04 -.280E-02 -.138E-01 -.312E+00 0.418E-03 0.242E-03 0.186E+00 0.107E+00 0.961E+00 0.107E+04 -.118E+00 -.974E+00 -.107E+04 0.532E-02 -.219E-02 -.318E+00 0.163E-02 0.575E-03 0.187E+00 0.786E+00 0.365E+01 0.107E+04 -.842E+00 -.363E+01 -.107E+04 0.308E-01 -.126E-01 -.292E+00 0.149E-03 -.153E-04 0.185E+00 -.113E+00 -.828E+00 0.106E+04 0.129E+00 0.724E+00 -.106E+04 -.111E-01 0.468E-01 -.340E+00 -.992E-03 -.456E-03 0.187E+00 0.960E+01 0.181E+02 -.754E+03 -.954E+01 -.180E+02 0.753E+03 -.353E-01 -.974E-01 0.313E+00 -.511E-03 0.153E-03 0.178E+00 0.163E+02 -.337E+01 -.753E+03 -.163E+02 0.335E+01 0.752E+03 -.921E-01 0.828E-03 0.241E+00 0.422E-03 0.135E-02 0.179E+00 0.919E+01 0.101E+02 -.769E+03 -.918E+01 -.100E+02 0.768E+03 -.353E-01 -.613E-01 0.443E+00 0.254E-04 0.859E-03 0.179E+00 0.157E+01 -.274E+01 -.764E+03 -.158E+01 0.269E+01 0.764E+03 0.101E-02 0.492E-01 0.492E+00 0.544E-04 -.748E-03 0.179E+00 0.315E+01 0.129E+02 -.768E+03 -.310E+01 -.128E+02 0.768E+03 -.339E-01 -.215E-01 0.469E+00 0.515E-03 -.363E-03 0.179E+00 -.415E+01 -.678E+01 -.774E+03 0.412E+01 0.677E+01 0.774E+03 0.182E-01 0.706E-02 0.489E+00 0.383E-03 -.358E-03 0.180E+00 0.248E+01 0.466E+01 -.774E+03 -.249E+01 -.467E+01 0.773E+03 0.943E-02 0.108E-01 0.482E+00 0.280E-03 0.713E-03 0.179E+00 0.705E+01 -.645E+01 -.767E+03 -.701E+01 0.647E+01 0.767E+03 -.317E-01 -.531E-02 0.471E+00 0.149E-02 0.221E-04 0.179E+00 -.156E+02 -.668E+01 -.750E+03 0.156E+02 0.663E+01 0.750E+03 0.580E-01 0.271E-01 0.476E+00 -.309E-03 -.527E-03 0.178E+00 -.806E+01 0.149E+02 -.744E+03 0.809E+01 -.149E+02 0.743E+03 0.861E-02 -.537E-01 0.582E+00 0.547E-03 0.626E-03 0.177E+00 -.226E+01 -.703E+01 -.740E+03 0.219E+01 0.705E+01 0.739E+03 0.835E-01 -.233E-01 0.201E+00 -.172E-03 0.167E-02 0.179E+00 -.102E+02 0.625E+01 -.766E+03 0.101E+02 -.624E+01 0.766E+03 0.253E-01 0.165E-01 0.489E+00 -.521E-04 0.118E-02 0.177E+00 -.673E+01 -.171E+02 -.760E+03 0.673E+01 0.171E+02 0.760E+03 0.164E-01 0.667E-01 0.457E+00 -.155E-02 -.135E-02 0.179E+00 -.261E+01 -.248E+01 -.773E+03 0.258E+01 0.249E+01 0.772E+03 0.382E-01 -.983E-02 0.515E+00 -.741E-03 -.814E-03 0.178E+00 0.376E+01 -.197E+02 -.765E+03 -.375E+01 0.195E+02 0.765E+03 0.130E-01 0.199E+00 0.258E+00 -.298E-03 -.103E-02 0.177E+00 -.312E+01 0.573E+01 -.768E+03 0.312E+01 -.568E+01 0.767E+03 -.107E-01 -.457E-01 0.507E+00 -.601E-04 -.124E-02 0.176E+00 0.126E+02 0.651E+02 -.244E+04 -.123E+02 -.655E+02 0.244E+04 -.286E+00 0.369E+00 0.899E+00 -.116E-02 0.175E-02 0.534E-01 0.272E+02 0.606E+02 -.260E+04 -.272E+02 -.607E+02 0.259E+04 -.452E-02 0.152E+00 0.104E+01 -.610E-03 0.182E-05 0.532E-01 0.757E+02 0.659E+02 -.252E+04 -.763E+02 -.670E+02 0.252E+04 0.472E+00 0.965E+00 0.202E+01 0.460E-03 0.921E-03 0.539E-01 -.793E+01 0.725E+02 -.257E+04 0.793E+01 -.725E+02 0.257E+04 -.384E-02 0.962E-01 0.830E+00 -.214E-02 -.112E-03 0.514E-01 0.202E+02 -.902E+02 -.244E+04 -.197E+02 0.911E+02 0.244E+04 -.582E+00 -.115E+01 0.227E+01 0.382E-03 -.112E-02 0.509E-01 0.147E+02 -.289E+02 -.260E+04 -.148E+02 0.291E+02 0.260E+04 0.115E+00 -.189E+00 0.987E+00 -.379E-03 -.233E-02 0.516E-01 0.581E+02 -.279E+02 -.257E+04 -.587E+02 0.281E+02 0.257E+04 0.532E+00 -.182E+00 0.139E+01 0.673E-03 -.791E-03 0.536E-01 0.841E+01 0.361E+01 -.263E+04 -.844E+01 -.359E+01 0.263E+04 0.392E-01 -.332E-02 0.999E+00 -.708E-03 -.155E-03 0.525E-01 0.101E+02 0.160E+02 -.263E+04 -.101E+02 -.161E+02 0.263E+04 0.414E-01 0.111E+00 0.103E+01 0.190E-02 0.529E-03 0.531E-01 -.682E+01 0.153E+02 -.261E+04 0.673E+01 -.153E+02 0.261E+04 0.109E+00 0.130E-01 0.107E+01 0.147E-02 0.137E-02 0.521E-01 -.296E+02 0.211E+02 -.261E+04 0.296E+02 -.211E+02 0.261E+04 -.448E-01 0.214E-01 0.102E+01 0.853E-03 0.281E-03 0.512E-01 -.814E+02 0.262E+02 -.252E+04 0.815E+02 -.264E+02 0.252E+04 -.986E-01 0.727E-01 0.761E+00 -.719E-03 0.241E-02 0.508E-01 -.170E+02 -.324E+02 -.262E+04 0.170E+02 0.323E+02 0.262E+04 0.929E-02 0.591E-01 0.101E+01 0.158E-04 -.105E-03 0.531E-01 -.458E+02 -.838E+02 -.248E+04 0.460E+02 0.835E+02 0.248E+04 -.305E+00 0.210E+00 -.228E+00 -.858E-03 -.170E-03 0.527E-01 -.628E+01 -.607E+02 -.260E+04 0.644E+01 0.609E+02 0.260E+04 -.158E+00 -.156E+00 0.101E+01 0.105E-02 -.239E-02 0.522E-01 -.428E+02 -.320E+02 -.260E+04 0.428E+02 0.320E+02 0.260E+04 -.246E-02 -.135E-01 0.102E+01 -.221E-03 0.194E-04 0.521E-01 -.477E+01 0.371E+02 -.257E+03 0.596E+01 -.372E+02 0.259E+03 0.514E+00 0.316E+00 0.170E+01 -.541E-04 0.287E-03 -.461E-02 -.249E+02 -.268E+02 -.236E+03 0.256E+02 0.269E+02 0.233E+03 -.697E+00 -.843E+00 0.495E+01 -.191E-03 0.411E-04 -.451E-02 -.177E+02 0.373E+02 -.299E+03 0.218E+02 -.408E+02 0.301E+03 -.489E+01 0.362E+01 -.203E+01 -.649E-03 0.522E-03 -.506E-02 -.301E+01 -.979E+02 -.335E+03 0.586E+01 0.108E+03 0.339E+03 -.269E+01 -.844E+01 -.315E+01 -.260E-03 -.107E-02 -.523E-02 -.147E+03 -.259E+03 -.164E+04 0.151E+03 0.290E+03 0.164E+04 -.795E+00 -.247E+02 0.942E+00 -.138E-02 -.176E-02 -.304E-01 0.194E+03 -.208E+02 -.183E+04 -.231E+03 -.598E+00 0.181E+04 0.371E+02 0.200E+02 0.137E+02 0.990E-03 0.442E-04 -.292E-01 -.238E+03 0.226E+03 -.169E+04 0.267E+03 -.243E+03 0.169E+04 -.312E+02 0.141E+02 -.874E+01 -.184E-02 0.179E-02 -.305E-01 0.285E+03 0.471E+02 -.174E+04 -.331E+03 -.411E+02 0.174E+04 0.418E+02 -.950E+01 0.433E+01 0.649E-03 0.114E-02 -.325E-01 -.751E+02 0.755E+02 -.189E+04 0.743E+02 -.699E+02 0.191E+04 0.287E+01 -.551E+01 -.141E+02 -.382E-03 0.505E-03 -.318E-01 ----------------------------------------------------------------------------------------------- -.419E+02 0.107E+02 -.656E+01 0.142E-12 0.384E-12 0.227E-11 0.419E+02 -.107E+02 -.897E+00 -.307E-02 0.182E-02 0.746E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.98564 6.35702 0.05340 -0.003204 0.005173 -0.146455 9.59989 8.75757 0.05295 0.004233 0.007297 -0.155942 8.21432 6.35685 0.05416 0.008480 0.005561 -0.125105 6.82849 8.75772 0.05382 0.003487 0.009528 -0.129409 12.37130 3.95630 0.05373 -0.002788 -0.001869 -0.136105 10.98570 1.55628 0.05306 0.004326 0.006166 -0.150005 9.60030 3.95644 0.05316 0.007801 0.004681 -0.147792 2.67023 1.55593 0.05278 -0.007330 0.009561 -0.164862 15.14331 8.75767 0.05419 0.002815 0.009558 -0.118388 13.75716 6.35700 0.05382 -0.005141 0.006369 -0.135750 12.37126 8.75735 0.05389 -0.006341 0.005731 -0.133705 5.44233 6.35687 0.05343 0.003251 0.002117 -0.141393 8.21429 1.55605 0.05323 0.004355 0.003461 -0.148157 6.82843 3.95634 0.05432 0.007380 0.003129 -0.116811 5.44233 1.55603 0.05396 0.000166 0.001905 -0.128675 4.05628 3.95628 0.05392 -0.001043 -0.001010 -0.130960 12.37145 7.15657 2.33030 -0.001275 -0.007072 0.091522 10.98564 4.75622 2.33054 0.003918 -0.009020 0.090953 9.59969 7.15751 2.33059 -0.005928 0.012085 0.104068 13.75910 4.75657 2.33139 0.022984 -0.002307 0.097672 10.98521 9.55677 2.33073 -0.003972 -0.005267 0.103968 4.05686 2.35645 2.33108 0.010433 0.000714 0.102552 8.21453 9.55690 2.32950 0.010606 0.007873 0.053671 12.37304 2.35629 2.33071 0.022327 -0.003908 0.105887 8.21246 4.75742 2.33194 -0.029365 0.010777 0.131752 6.82696 7.15540 2.33210 -0.023978 -0.026148 0.137291 5.44165 4.75692 2.33397 -0.012180 0.002383 0.146321 15.14407 7.15453 2.33235 0.017923 -0.041150 0.132246 9.59982 2.35601 2.33011 0.003087 -0.005519 0.085422 13.75722 9.55654 2.33062 -0.004181 -0.014734 0.100748 6.82655 2.35642 2.33134 -0.024552 0.006071 0.116848 16.52929 9.55440 2.33223 0.004792 -0.058136 0.147242 5.44369 3.15221 4.59573 0.017168 -0.006139 0.015395 4.05839 5.54921 4.59515 -0.051594 -0.017142 -0.090733 2.67270 3.15120 4.58708 -0.023831 -0.014195 0.018014 12.36908 5.54661 4.58011 -0.007725 -0.003180 0.043688 6.83056 0.75117 4.58247 0.010587 0.011077 0.066729 10.98402 7.94860 4.58304 -0.004063 -0.004071 0.050969 4.05454 0.74862 4.58141 0.003620 -0.001906 0.046362 13.75607 7.95184 4.58096 0.003101 0.013556 0.060332 9.59811 5.54573 4.58428 0.005835 -0.025750 0.077731 8.21461 3.15160 4.58372 0.035070 -0.014489 0.065981 6.82472 5.55158 4.59884 0.007363 -0.003403 0.022266 10.98385 3.14764 4.58399 -0.022211 0.023162 0.097314 8.21229 7.95046 4.58211 0.012980 0.026229 0.040905 1.28077 0.74992 4.57946 0.002056 0.000481 0.056375 5.44159 7.94274 4.59616 0.023241 -0.087028 0.189803 9.60018 0.75221 4.58122 -0.011827 0.000261 0.068514 6.84548 3.92679 6.89460 -0.001986 -0.035120 0.026982 5.44089 1.52796 6.88142 0.005097 0.060390 0.011058 4.04182 3.92291 6.88607 -0.053295 -0.121908 -0.304840 8.21384 1.53796 6.89661 -0.008792 0.045380 0.084798 5.43571 6.34887 6.90363 -0.059057 -0.203802 -0.032483 15.13308 8.75533 6.87986 0.007031 -0.010654 0.033914 13.73291 6.34950 6.87038 -0.027481 0.000192 -0.107127 12.36549 8.74309 6.88510 0.000690 0.020879 -0.019041 2.66526 1.53276 6.88194 0.015393 0.028394 0.006761 12.36161 3.93888 6.88342 0.009585 -0.000455 0.006986 10.98542 1.54000 6.88781 -0.017209 0.007666 -0.030106 9.60226 3.93683 6.90848 -0.083296 -0.028648 0.187605 9.59874 8.73888 6.88611 -0.006619 -0.002315 -0.024146 8.23107 6.34699 6.88909 -0.067875 -0.110272 0.193178 6.83507 8.74998 6.88355 0.000188 -0.007734 0.006279 10.98265 6.34114 6.88837 -0.006388 -0.010744 -0.029271 8.46846 3.27733 9.28224 1.676195 0.144906 2.970850 8.15407 5.48413 8.95439 0.060664 -0.755819 1.480408 5.61392 4.90713 9.44288 -0.792286 0.083052 0.207974 5.09463 6.30223 9.41823 0.162082 2.129511 0.969209 8.00532 5.36311 10.00427 3.200519 6.476872 -4.717821 4.81556 5.46175 9.10283 0.226518 -1.381114 -1.097905 8.88000 3.43970 10.60036 -2.437900 -2.736281 -3.348964 6.28249 4.58636 10.80408 -3.781412 -3.474552 1.699672 7.69330 4.42870 11.09898 1.968775 0.040710 1.457739 ----------------------------------------------------------------------------------- total drift: -0.000058 -0.000192 0.005482 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -451.4086830150 eV energy without entropy= -451.4070243176 energy(sigma->0) = -451.40813012 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.376 0.216 7.203 7.796 2 0.376 0.216 7.203 7.796 3 0.376 0.216 7.203 7.795 4 0.376 0.216 7.204 7.796 5 0.376 0.216 7.205 7.796 6 0.376 0.215 7.206 7.797 7 0.376 0.216 7.205 7.797 8 0.375 0.216 7.204 7.796 9 0.376 0.216 7.204 7.796 10 0.376 0.216 7.204 7.796 11 0.376 0.216 7.203 7.796 12 0.377 0.216 7.204 7.796 13 0.376 0.216 7.204 7.796 14 0.376 0.216 7.203 7.795 15 0.376 0.216 7.203 7.796 16 0.376 0.216 7.204 7.796 17 0.367 0.276 7.198 7.841 18 0.367 0.276 7.198 7.840 19 0.367 0.276 7.199 7.841 20 0.366 0.275 7.200 7.841 21 0.367 0.276 7.199 7.841 22 0.366 0.275 7.199 7.841 23 0.366 0.276 7.200 7.842 24 0.367 0.276 7.197 7.840 25 0.366 0.275 7.200 7.841 26 0.366 0.275 7.199 7.840 27 0.366 0.275 7.199 7.840 28 0.366 0.275 7.199 7.840 29 0.367 0.276 7.196 7.839 30 0.367 0.276 7.198 7.841 31 0.366 0.275 7.198 7.840 32 0.366 0.276 7.199 7.841 33 0.365 0.273 7.197 7.834 34 0.365 0.272 7.201 7.838 35 0.365 0.274 7.195 7.834 36 0.366 0.274 7.197 7.836 37 0.365 0.273 7.197 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.197 7.835 40 0.366 0.274 7.197 7.836 41 0.365 0.272 7.199 7.837 42 0.365 0.272 7.198 7.836 43 0.365 0.272 7.198 7.835 44 0.365 0.273 7.198 7.837 45 0.365 0.272 7.202 7.839 46 0.366 0.273 7.197 7.836 47 0.366 0.275 7.188 7.830 48 0.366 0.273 7.198 7.837 49 0.371 0.214 7.217 7.803 50 0.375 0.214 7.202 7.792 51 0.364 0.207 7.220 7.791 52 0.374 0.216 7.200 7.791 53 0.357 0.224 7.193 7.774 54 0.375 0.214 7.206 7.795 55 0.373 0.211 7.212 7.796 56 0.376 0.215 7.200 7.792 57 0.375 0.215 7.201 7.791 58 0.375 0.214 7.203 7.792 59 0.375 0.214 7.202 7.791 60 0.373 0.218 7.201 7.792 61 0.376 0.215 7.200 7.792 62 0.382 0.223 7.210 7.815 63 0.375 0.214 7.204 7.792 64 0.376 0.215 7.200 7.791 65 0.758 0.198 0.086 1.042 66 1.005 0.576 0.275 1.856 67 1.111 0.725 0.344 2.179 68 1.226 0.706 0.394 2.326 69 0.145 0.662 0.000 0.807 70 0.149 0.638 0.000 0.787 71 0.157 0.611 0.000 0.767 72 0.153 0.637 0.000 0.790 73 0.509 0.684 0.129 1.322 -------------------------------------------------- tot 28.91 21.11 462.09 512.12 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): 5380.323 User time (sec): 4506.420 System time (sec): 873.903 Elapsed time (sec): 5392.033 Maximum memory used (kb): 217604. Average memory used (kb): N/A Minor page faults: 123510 Major page faults: 0 Voluntary context switches: 3051