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 2024.09.20 20:45:17 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 0.664 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 4 2.77 11 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80 19 2.80 4 0.164 0.915 1.000- 12 2.77 2 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 23 2.80 26 2.80 5 0.914 0.415 0.000- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.914 0.165 1.000- 13 2.77 7 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80 24 2.81 7 0.664 0.415 1.000- 6 2.77 13 2.77 5 2.77 14 2.77 1 2.77 3 2.77 25 2.80 18 2.80 29 2.80 8 0.164 0.165 0.000- 16 2.77 5 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80 28 2.80 10 0.914 0.665 0.000- 11 2.77 1 2.77 5 2.77 16 2.77 9 2.77 12 2.77 28 2.79 17 2.79 20 2.81 11 0.664 0.915 1.000- 10 2.77 15 2.77 9 2.77 1 2.77 2 2.77 13 2.77 21 2.80 30 2.80 17 2.80 12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.414 0.415 1.000- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 25 2.79 31 2.80 27 2.80 15 0.414 0.165 0.000- 8 2.77 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 31 2.79 21 2.79 22 2.81 16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80 22 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 36 2.77 28 2.77 21 2.77 20 2.77 30 2.78 10 2.79 1 2.80 11 2.80 18 0.748 0.498 0.079- 36 2.77 17 2.77 41 2.77 29 2.77 44 2.77 19 2.77 25 2.77 24 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.76 17 2.77 21 2.77 26 2.77 41 2.77 18 2.77 25 2.77 23 2.77 3 2.80 1 2.80 2 2.80 20 0.998 0.498 0.079- 24 2.76 36 2.76 22 2.76 34 2.76 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.80 5 2.80 10 2.81 21 0.498 0.998 0.079- 23 2.77 39 2.77 38 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.77 15 2.79 2 2.80 11 2.80 22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 39 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.81 15 2.81 8 2.81 23 0.248 0.998 0.079- 21 2.77 39 2.77 46 2.77 24 2.77 45 2.77 32 2.77 19 2.77 26 2.77 22 2.77 8 2.79 2 2.80 4 2.80 24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.80 8 2.80 5 2.80 6 2.81 25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 29 2.77 19 2.77 26 2.77 18 2.77 31 2.77 27 2.77 14 2.79 3 2.80 7 2.80 26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.79 12 2.79 4 2.80 27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 34 2.77 28 2.77 25 2.77 26 2.78 33 2.78 16 2.80 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 34 2.78 32 2.78 12 2.79 10 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 44 2.77 32 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.748 0.998 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.78 28 2.78 13 2.80 9 2.80 11 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 33 2.78 29 2.78 15 2.79 14 2.80 13 2.80 32 0.998 0.999 0.079- 47 2.76 29 2.77 46 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.330 0.332 0.157- 35 2.75 49 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78 43 2.78 42 2.79 50 2.80 51 2.85 34 0.081 0.581 0.157- 35 2.76 33 2.76 20 2.76 27 2.77 40 2.78 43 2.78 36 2.78 28 2.78 47 2.78 53 2.78 55 2.79 51 2.84 35 0.082 0.332 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 22 2.78 58 2.78 46 2.78 44 2.78 57 2.79 20 2.79 24 2.80 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.77 41 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.78 40 2.78 55 2.79 64 2.80 58 2.81 37 0.581 0.081 0.157- 42 2.76 30 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.331 0.081 0.157- 22 2.77 45 2.77 21 2.77 46 2.77 23 2.77 38 2.77 35 2.77 33 2.77 37 2.78 50 2.79 57 2.80 61 2.80 40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 56 2.81 54 2.81 41 0.582 0.581 0.157- 43 2.77 36 2.77 18 2.77 25 2.77 19 2.77 42 2.77 44 2.77 38 2.78 45 2.78 64 2.80 60 2.80 62 2.80 42 0.582 0.330 0.156- 29 2.75 49 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.332 0.582 0.156- 25 2.76 26 2.76 27 2.76 45 2.76 41 2.77 49 2.77 34 2.78 47 2.78 42 2.78 33 2.78 53 2.79 62 2.82 44 0.832 0.331 0.157- 24 2.75 46 2.76 29 2.77 48 2.77 36 2.77 18 2.77 42 2.77 41 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.331 0.831 0.157- 19 2.76 43 2.76 26 2.77 39 2.77 23 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.80 62 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 23 2.77 32 2.77 48 2.77 45 2.77 35 2.78 57 2.80 59 2.80 63 2.81 47 0.081 0.832 0.156- 32 2.76 26 2.76 28 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.78 34 2.78 43 2.78 54 2.81 63 2.81 48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 30 2.77 32 2.77 37 2.77 59 2.80 52 2.80 54 2.80 49 0.416 0.413 0.234- 66 2.71 65 2.72 33 2.75 42 2.75 43 2.77 60 2.77 52 2.77 62 2.78 50 2.79 51 2.80 53 2.81 50 0.416 0.162 0.236- 56 2.76 61 2.76 57 2.78 52 2.78 49 2.79 39 2.79 37 2.79 33 2.80 51 2.81 51 0.163 0.416 0.238- 67 2.75 68 2.77 55 2.78 58 2.78 57 2.80 53 2.80 49 2.80 35 2.80 50 2.81 34 2.84 33 2.85 52 0.666 0.163 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81 42 2.82 53 0.164 0.667 0.235- 63 2.74 54 2.75 62 2.77 47 2.78 34 2.78 43 2.79 51 2.80 55 2.80 49 2.81 54 0.915 0.915 0.236- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 34 2.79 53 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.81 40 2.81 57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 35 2.79 58 2.79 51 2.80 46 2.80 39 2.80 58 0.913 0.414 0.236- 60 2.75 64 2.77 59 2.77 51 2.78 35 2.78 55 2.79 57 2.79 44 2.80 36 2.81 59 0.915 0.164 0.236- 54 2.77 58 2.77 52 2.77 60 2.77 57 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.666 0.414 0.236- 58 2.75 64 2.77 59 2.77 49 2.77 62 2.78 52 2.78 41 2.80 44 2.80 42 2.82 61 0.415 0.913 0.236- 62 2.75 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.80 62 0.416 0.665 0.236- 66 2.74 61 2.75 64 2.75 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80 45 2.81 43 2.82 63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 46 2.81 47 2.81 64 0.665 0.664 0.236- 62 2.75 55 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.506 0.366 0.323- 69 0.98 66 1.59 49 2.72 66 0.418 0.530 0.316- 69 1.00 65 1.59 67 2.36 49 2.71 62 2.74 67 0.253 0.457 0.321- 70 1.00 68 1.55 66 2.36 51 2.75 68 0.094 0.563 0.320- 70 0.98 67 1.55 51 2.77 69 0.411 0.446 0.323- 65 0.98 66 1.00 70 0.161 0.463 0.317- 68 0.98 67 1.00 71 0.564 0.447 0.401- 72 0.302 0.576 0.412- 73 0.435 0.446 0.411- 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 : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 position of ions in fractional coordinates (direct lattice) 0.664057870 0.665204630 0.999945740 0.414288570 0.914966340 0.999848430 0.414275390 0.665258490 0.999999660 0.164204360 0.915167910 0.999763520 0.914335760 0.414985120 0.000110400 0.914171570 0.165180000 0.999905890 0.664324360 0.415029990 0.999829700 0.164160670 0.165291540 0.000109690 0.914101970 0.915274860 0.999850570 0.914068810 0.665143760 0.000014430 0.664226770 0.915090440 0.999835630 0.164226960 0.665217300 0.000020500 0.664425990 0.164998320 0.999894820 0.414291020 0.415051440 0.999985350 0.414215260 0.164982120 0.000070280 0.164150950 0.415034620 0.000025630 0.747721230 0.748043890 0.078886190 0.747803800 0.498257840 0.078871430 0.497780990 0.748206320 0.079073000 0.998185150 0.497923420 0.079305420 0.497584410 0.998218770 0.078882380 0.247549890 0.248756720 0.079444850 0.247855070 0.998414520 0.078779610 0.998444610 0.248807620 0.079313380 0.497790550 0.498202540 0.078799660 0.247821120 0.748284600 0.078850630 0.247633040 0.498070030 0.078985550 0.997777160 0.747889600 0.078773930 0.747887310 0.248319250 0.078925840 0.747557890 0.998456580 0.078870360 0.497133970 0.248416940 0.078906390 0.997706540 0.998687090 0.078739990 0.330315600 0.331523410 0.157087740 0.081484830 0.581184040 0.156916720 0.082433410 0.332085070 0.158119110 0.831064740 0.581013860 0.156679020 0.581352320 0.081421200 0.156613230 0.581510010 0.831205550 0.156596720 0.331403970 0.080725720 0.156744830 0.831292450 0.831687720 0.156328420 0.581553970 0.580660710 0.156755880 0.582064240 0.330419900 0.156203370 0.331591930 0.581805630 0.156275590 0.832012950 0.330815260 0.156558360 0.331007860 0.831392050 0.156582710 0.081252220 0.081642080 0.156574760 0.080507860 0.832310130 0.156089370 0.831436100 0.081397430 0.156703520 0.416436240 0.413391130 0.233629780 0.415961130 0.162075180 0.235697610 0.162976170 0.415769090 0.237954370 0.665852130 0.163115700 0.236131090 0.164407060 0.667336590 0.234621680 0.914716380 0.914504460 0.235833430 0.912640320 0.665995070 0.235237040 0.664978650 0.913888030 0.235775740 0.165350400 0.162533860 0.235985020 0.913487010 0.414066850 0.235954030 0.915047270 0.163795240 0.235886460 0.665890740 0.413886880 0.235907590 0.415221590 0.913422060 0.235828430 0.415796840 0.664664580 0.236227390 0.165204540 0.914120030 0.235728690 0.664603070 0.663994110 0.235906410 0.505802360 0.366389650 0.322632300 0.418264740 0.530058340 0.315533410 0.252903490 0.456619210 0.321455640 0.094199350 0.562678760 0.320078660 0.411068180 0.446273920 0.323384250 0.160774700 0.462934590 0.317447070 0.563514010 0.446548060 0.400547290 0.301842800 0.575664480 0.411764280 0.435181580 0.446471160 0.411185490 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) 0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716665 0.034716665 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 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) 0.66405787 0.66520463 0.99994574 0.41428857 0.91496634 0.99984843 0.41427539 0.66525849 0.99999966 0.16420436 0.91516791 0.99976352 0.91433576 0.41498512 0.00011040 0.91417157 0.16518000 0.99990589 0.66432436 0.41502999 0.99982970 0.16416067 0.16529154 0.00010969 0.91410197 0.91527486 0.99985057 0.91406881 0.66514376 0.00001443 0.66422677 0.91509044 0.99983563 0.16422696 0.66521730 0.00002050 0.66442599 0.16499832 0.99989482 0.41429102 0.41505144 0.99998535 0.41421526 0.16498212 0.00007028 0.16415095 0.41503462 0.00002563 0.74772123 0.74804389 0.07888619 0.74780380 0.49825784 0.07887143 0.49778099 0.74820632 0.07907300 0.99818515 0.49792342 0.07930542 0.49758441 0.99821877 0.07888238 0.24754989 0.24875672 0.07944485 0.24785507 0.99841452 0.07877961 0.99844461 0.24880762 0.07931338 0.49779055 0.49820254 0.07879966 0.24782112 0.74828460 0.07885063 0.24763304 0.49807003 0.07898555 0.99777716 0.74788960 0.07877393 0.74788731 0.24831925 0.07892584 0.74755789 0.99845658 0.07887036 0.49713397 0.24841694 0.07890639 0.99770654 0.99868709 0.07873999 0.33031560 0.33152341 0.15708774 0.08148483 0.58118404 0.15691672 0.08243341 0.33208507 0.15811911 0.83106474 0.58101386 0.15667902 0.58135232 0.08142120 0.15661323 0.58151001 0.83120555 0.15659672 0.33140397 0.08072572 0.15674483 0.83129245 0.83168772 0.15632842 0.58155397 0.58066071 0.15675588 0.58206424 0.33041990 0.15620337 0.33159193 0.58180563 0.15627559 0.83201295 0.33081526 0.15655836 0.33100786 0.83139205 0.15658271 0.08125222 0.08164208 0.15657476 0.08050786 0.83231013 0.15608937 0.83143610 0.08139743 0.15670352 0.41643624 0.41339113 0.23362978 0.41596113 0.16207518 0.23569761 0.16297617 0.41576909 0.23795437 0.66585213 0.16311570 0.23613109 0.16440706 0.66733659 0.23462168 0.91471638 0.91450446 0.23583343 0.91264032 0.66599507 0.23523704 0.66497865 0.91388803 0.23577574 0.16535040 0.16253386 0.23598502 0.91348701 0.41406685 0.23595403 0.91504727 0.16379524 0.23588646 0.66589074 0.41388688 0.23590759 0.41522159 0.91342206 0.23582843 0.41579684 0.66466458 0.23622739 0.16520454 0.91412003 0.23572869 0.66460307 0.66399411 0.23590641 0.50580236 0.36638965 0.32263230 0.41826474 0.53005834 0.31553341 0.25290349 0.45661921 0.32145564 0.09419935 0.56267876 0.32007866 0.41106818 0.44627392 0.32338425 0.16077470 0.46293459 0.31744707 0.56351401 0.44654806 0.40054729 0.30184280 0.57566448 0.41176428 0.43518158 0.44647116 0.41118549 position of ions in cartesian coordinates (Angst): 11.04987137 6.38698673 29.05083435 9.66524568 8.78508298 29.04800726 8.28085665 6.38750387 29.05240085 6.89370454 8.78701837 29.04554042 12.43759795 3.98449490 0.00320739 11.05099547 1.58598185 29.04967661 9.66599538 3.98492572 29.04746310 2.73631821 1.58705280 0.00318676 15.20833695 8.78804525 29.04806943 13.82138014 6.38640229 0.00041923 12.43697336 8.78627453 29.04763539 5.50836647 6.38710839 0.00059557 8.28108416 1.58423744 29.04935500 6.89401974 3.98513168 29.05198511 5.50693310 1.58408190 0.00204180 4.12064865 3.98497018 0.00074461 12.43665391 7.18237094 2.29183399 11.05289295 4.78404099 2.29140518 9.66649198 7.18393052 2.29726127 13.82699201 4.78083004 2.30401363 11.05024396 9.58443425 2.29172330 4.12353115 2.38844680 2.30806441 8.28260496 9.58631376 2.28873759 12.44890771 2.38893552 2.30424489 8.28071459 4.78351002 2.28932009 6.89564593 7.18468212 2.29080089 5.50650882 4.78223772 2.29472064 15.20814361 7.18088952 2.28857257 9.66829682 2.38424642 2.29298592 13.82299313 9.58671760 2.29137409 6.88876124 2.38518439 2.29242085 16.59764393 9.58893085 2.28758653 5.49995925 3.18313422 4.56377754 4.12517862 5.58025995 4.55880900 2.75482783 3.18852702 4.59374133 12.43475247 5.57862596 4.55190324 6.89674915 0.78176865 4.54999188 11.05488928 7.98085068 4.54951223 4.12174152 0.77509097 4.55381518 13.82687501 7.98548025 4.54171747 9.66649394 5.57523518 4.55413621 8.28495391 3.17253883 4.53808446 6.90153669 5.58622817 4.54018263 11.05830183 3.17633489 4.54839778 8.27863093 7.98264136 4.54910520 1.35341397 0.78388944 4.54887424 5.50645190 7.99145634 4.53477249 9.66927116 0.78154042 4.55261503 6.90859973 3.96919015 6.78750833 5.51017491 1.55617081 6.84758377 4.11169548 3.99202222 6.91314809 8.28645942 1.56616140 6.86017741 5.52211139 6.40745683 6.81632541 15.21087818 8.78064823 6.85152967 13.81026181 6.39457617 6.83420310 12.43864388 8.77472955 6.84985364 2.73422157 1.56057484 6.85593373 12.42309756 3.97567810 6.85503339 11.05302792 1.57268602 6.85307032 9.67702491 3.97395011 6.85368420 9.66702934 8.77025552 6.85138441 8.29443250 6.38180142 6.86297516 6.89898456 8.77695711 6.84848672 11.04920549 6.37536388 6.85364992 7.63884260 3.51790371 9.37324609 7.57561094 5.08937466 9.16700623 5.33516123 4.38424615 9.33906128 4.16356014 5.40258082 9.29905670 7.03136868 4.28491547 9.39509205 4.34874758 4.44488350 9.22260266 8.72303998 4.28754763 11.63686439 6.53766792 5.52726369 11.96274499 7.29980492 4.28680927 11.94592974 -------------------------------------------------------------------------------------------------------- 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 4698 (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) : 0.4217810E+04 (-0.2538140E+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 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14406.704537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010565 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64166014 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -401116.49952141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38727837 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00201240 eigenvalues EBANDS = 2463.90046929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.80992758 eV energy without entropy = 4217.81193997 energy(sigma->0) = 4217.81059837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4323050E+04 (-0.3927945E+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 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14406.704537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010565 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64166014 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -401116.49952141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38727837 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00243642 eigenvalues EBANDS = -1859.14886143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.23982717 eV energy without entropy = -105.23739075 energy(sigma->0) = -105.23901503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3219770E+03 (-0.3007500E+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 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14406.704537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010565 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64166014 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -401116.49952141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38727837 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01167950 eigenvalues EBANDS = -2181.13997275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.21682256 eV energy without entropy = -427.22850206 energy(sigma->0) = -427.22071573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8499806E+01 (-0.8398799E+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 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14406.704537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010565 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64166014 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -401116.49952141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38727837 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01287920 eigenvalues EBANDS = -2189.64097807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.71662819 eV energy without entropy = -435.72950739 energy(sigma->0) = -435.72092126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.2799811E+00 (-0.2792652E+00) number of electron 674.0000008 magnetization 69.8764373 augmentation part 188.3678769 magnetization 53.6239812 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14406.704537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99311E+01 rms(broyden)= 0.99307E+01 rms(prec ) = 0.10006E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64166014 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -401116.49952141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38727837 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01296559 eigenvalues EBANDS = -2189.92104552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.99660924 eV energy without entropy = -436.00957483 energy(sigma->0) = -436.00093111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9708 total energy-change (2. order) : 0.4753977E+02 (-0.1100841E+02) number of electron 674.0000009 magnetization 67.0487761 augmentation part 199.4135572 magnetization 50.7005565 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.764935 electrons x Angstroem Tr[quadrupol] -14394.119449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017118 eV added-field ion interaction 36.356808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71623E+01 rms(broyden)= 0.71617E+01 rms(prec ) = 0.76453E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9182 0.9182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.99191549 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400266.22450239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92900446 PAW double counting = 52060.17342643 -50352.00320125 entropy T*S EENTRO = 0.02113623 eigenvalues EBANDS = -2943.87474785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.45683900 eV energy without entropy = -388.47797523 energy(sigma->0) = -388.46388441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11223 total energy-change (2. order) :-0.3817643E+03 (-0.4039241E+02) number of electron 674.0000008 magnetization 65.4491767 augmentation part 182.3394654 magnetization 47.8646689 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.242938 electrons x Angstroem Tr[quadrupol] -14407.112417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.140201 eV added-field ion interaction -240.842541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14469E+02 rms(broyden)= 0.14469E+02 rms(prec ) = 0.19324E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6184 1.0807 0.1561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1111.66948382 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -401137.56680706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.55496185 PAW double counting = 56043.66401986 -54369.18318231 entropy T*S EENTRO = 0.00169141 eigenvalues EBANDS = -2134.89140303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -770.22110558 eV energy without entropy = -770.22279700 energy(sigma->0) = -770.22166939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10074 total energy-change (2. order) : 0.2745569E+03 (-0.1111456E+02) number of electron 674.0000008 magnetization 62.6761354 augmentation part 196.2261386 magnetization 50.1890406 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 2.386571 electrons x Angstroem Tr[quadrupol] -14410.666557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.166630 eV added-field ion interaction 84.949444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90489E+01 rms(broyden)= 0.90486E+01 rms(prec ) = 0.10282E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6351 1.4101 0.3348 0.1603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1438.43504005 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400860.49600078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.84830472 PAW double counting = 57999.74874885 -56349.77892005 entropy T*S EENTRO = -0.00684771 eigenvalues EBANDS = -2439.94466597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.66421101 eV energy without entropy = -495.65736331 energy(sigma->0) = -495.66192844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) : 0.8573633E+02 (-0.6745290E+01) number of electron 674.0000009 magnetization 60.2509847 augmentation part 200.6764193 magnetization 48.7924023 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.254184 electrons x Angstroem Tr[quadrupol] -14388.758336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001890 eV added-field ion interaction -10.564401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54666E+01 rms(broyden)= 0.54664E+01 rms(prec ) = 0.71737E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7096 1.7165 0.6119 0.3875 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.08593385 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400244.52296444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.10806986 PAW double counting = 60674.49717617 -59053.47965661 entropy T*S EENTRO = -0.01391422 eigenvalues EBANDS = -2850.13265077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.92787629 eV energy without entropy = -409.91396207 energy(sigma->0) = -409.92323821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10255 total energy-change (2. order) : 0.2185834E+02 (-0.4053226E+01) number of electron 674.0000009 magnetization 58.5636245 augmentation part 200.2816838 magnetization 43.5053537 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.946316 electrons x Angstroem Tr[quadrupol] -14410.881101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.110823 eV added-field ion interaction -57.664509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40991E+01 rms(broyden)= 0.40987E+01 rms(prec ) = 0.57307E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6919 1.8745 0.6234 0.4177 0.4177 0.1260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.87689376 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400774.55895615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.86950469 PAW double counting = 61176.17734295 -59548.79534338 entropy T*S EENTRO = 0.00551246 eigenvalues EBANDS = -2259.17461768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.06953348 eV energy without entropy = -388.07504594 energy(sigma->0) = -388.07137096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10319 total energy-change (2. order) :-0.2057704E+01 (-0.2318815E+01) number of electron 674.0000008 magnetization 56.7363759 augmentation part 199.7782456 magnetization 41.5299256 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.236696 electrons x Angstroem Tr[quadrupol] -14421.212234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001639 eV added-field ion interaction -8.425154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46541E+01 rms(broyden)= 0.46539E+01 rms(prec ) = 0.60221E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6832 2.1853 0.7343 0.4213 0.4213 0.1280 0.2088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.22543195 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400976.16855149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89893271 PAW double counting = 61664.75587880 -60039.20945267 entropy T*S EENTRO = -0.00699015 eigenvalues EBANDS = -2108.15261611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.12723709 eV energy without entropy = -390.12024694 energy(sigma->0) = -390.12490704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9953 total energy-change (2. order) : 0.1381470E+02 (-0.7368686E+00) number of electron 674.0000009 magnetization 55.8965222 augmentation part 200.5096955 magnetization 40.1470188 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.347427 electrons x Angstroem Tr[quadrupol] -14413.787710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003531 eV added-field ion interaction 14.439753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28945E+01 rms(broyden)= 0.28939E+01 rms(prec ) = 0.36456E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6394 2.0425 0.6454 0.6454 0.3854 0.3854 0.1272 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.08844739 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400809.28204240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.74746689 PAW double counting = 62437.51161028 -60821.22513977 entropy T*S EENTRO = 0.00432605 eigenvalues EBANDS = -2273.68733259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.31253429 eV energy without entropy = -376.31686034 energy(sigma->0) = -376.31397630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) : 0.7714629E+00 (-0.3203114E+00) number of electron 674.0000009 magnetization 55.1773331 augmentation part 200.9464040 magnetization 38.9896513 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.466137 electrons x Angstroem Tr[quadrupol] -14408.974895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006357 eV added-field ion interaction 13.810494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23661E+01 rms(broyden)= 0.23661E+01 rms(prec ) = 0.30842E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6143 2.0812 0.5622 0.5622 0.6098 0.3713 0.3713 0.1274 0.2292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.45636230 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400702.39708232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.72194216 PAW double counting = 62095.46550995 -60476.30442083 entropy T*S EENTRO = 0.00063562 eigenvalues EBANDS = -2381.01414813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.54107137 eV energy without entropy = -375.54170699 energy(sigma->0) = -375.54128324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) : 0.7222092E+00 (-0.1474828E+00) number of electron 674.0000009 magnetization 53.8157375 augmentation part 200.9847942 magnetization 38.2273700 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.459589 electrons x Angstroem Tr[quadrupol] -14405.675611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006179 eV added-field ion interaction 10.874011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15206E+01 rms(broyden)= 0.15205E+01 rms(prec ) = 0.17714E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6275 2.1500 0.7513 0.7513 0.6518 0.3866 0.3866 0.1274 0.2421 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.52005735 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400637.39431484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.55998593 PAW double counting = 62139.33785777 -60520.62065209 entropy T*S EENTRO = -0.01481837 eigenvalues EBANDS = -2439.73710782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.81886220 eV energy without entropy = -374.80404383 energy(sigma->0) = -374.81392274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10430 total energy-change (2. order) :-0.3027182E+01 (-0.1136360E+00) number of electron 674.0000009 magnetization 51.6466192 augmentation part 201.0887883 magnetization 35.7496641 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.468191 electrons x Angstroem Tr[quadrupol] -14401.520341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006413 eV added-field ion interaction 9.680614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13064E+01 rms(broyden)= 0.13062E+01 rms(prec ) = 0.14943E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6292 2.1110 0.8532 0.8532 0.5859 0.5859 0.3717 0.3717 0.1274 0.2247 0.2075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.32642653 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400560.37385757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.62619782 PAW double counting = 62280.93063409 -60663.61091329 entropy T*S EENTRO = -0.00935306 eigenvalues EBANDS = -2514.26530809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.84604370 eV energy without entropy = -377.83669064 energy(sigma->0) = -377.84292601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10691 total energy-change (2. order) :-0.5641898E+01 (-0.1325695E+00) number of electron 674.0000009 magnetization 49.2786066 augmentation part 200.8297235 magnetization 34.1921063 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.471252 electrons x Angstroem Tr[quadrupol] -14401.262720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006497 eV added-field ion interaction 11.149942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14769E+01 rms(broyden)= 0.14769E+01 rms(prec ) = 0.18032E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6480 1.8651 1.1061 1.1061 0.7000 0.7000 0.3580 0.3580 0.3768 0.1274 0.2413 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.79567007 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400577.81285908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.63439190 PAW double counting = 62241.27150149 -60622.13827691 entropy T*S EENTRO = -0.01862976 eigenvalues EBANDS = -2502.74986940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48794183 eV energy without entropy = -383.46931207 energy(sigma->0) = -383.48173191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.3520493E+01 (-0.1438230E+00) number of electron 674.0000009 magnetization 46.9326422 augmentation part 200.4416981 magnetization 31.5808154 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.417431 electrons x Angstroem Tr[quadrupol] -14403.007613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005098 eV added-field ion interaction 9.876543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98903E+00 rms(broyden)= 0.98900E+00 rms(prec ) = 0.11791E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6713 1.8115 1.8115 0.9340 0.7013 0.7013 0.5930 0.3595 0.3595 0.1274 0.2484 0.2230 0.1853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.52367118 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400634.73531941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.16101507 PAW double counting = 62115.75550945 -60493.76293245 entropy T*S EENTRO = -0.00858443 eigenvalues EBANDS = -2448.47192416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.00843488 eV energy without entropy = -386.99985045 energy(sigma->0) = -387.00557340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10677 total energy-change (2. order) :-0.3896479E+01 (-0.9382902E-01) number of electron 674.0000009 magnetization 44.6009004 augmentation part 200.2951709 magnetization 29.9015393 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.432057 electrons x Angstroem Tr[quadrupol] -14403.752531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005461 eV added-field ion interaction 10.222581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69690E+00 rms(broyden)= 0.69688E+00 rms(prec ) = 0.78387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6744 1.9441 1.9441 0.9873 0.6765 0.6765 0.6088 0.3710 0.3710 0.4077 0.1274 0.2410 0.2287 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.86934560 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400657.28852910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.22852006 PAW double counting = 62092.97915316 -60470.27660552 entropy T*S EENTRO = -0.00810240 eigenvalues EBANDS = -2427.93882580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.90491413 eV energy without entropy = -390.89681173 energy(sigma->0) = -390.90221333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10727 total energy-change (2. order) :-0.3270644E+01 (-0.6564886E-01) number of electron 674.0000009 magnetization 40.4414697 augmentation part 200.3488596 magnetization 26.5083053 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.488543 electrons x Angstroem Tr[quadrupol] -14403.710305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006982 eV added-field ion interaction 23.220078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63748E+00 rms(broyden)= 0.63748E+00 rms(prec ) = 0.72535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7270 2.1853 2.1853 0.9456 0.9456 0.7182 0.7182 0.6482 0.3675 0.3675 0.1274 0.3191 0.2422 0.2242 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.86532047 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400644.33183517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.83440507 PAW double counting = 62099.72568044 -60477.47946489 entropy T*S EENTRO = -0.01380694 eigenvalues EBANDS = -2454.30598716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.17555829 eV energy without entropy = -394.16175135 energy(sigma->0) = -394.17095598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11919 total energy-change (2. order) :-0.4489496E+01 (-0.1740212E+00) number of electron 674.0000009 magnetization 37.4060425 augmentation part 200.4802671 magnetization 25.0594133 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.537670 electrons x Angstroem Tr[quadrupol] -14403.030620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008457 eV added-field ion interaction 27.159250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74624E+00 rms(broyden)= 0.74624E+00 rms(prec ) = 0.87240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7369 2.3047 2.3047 1.0830 1.0830 0.7232 0.7232 0.5076 0.5076 0.3640 0.3640 0.1274 0.3168 0.2381 0.2231 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.80301834 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400617.34753899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.88889439 PAW double counting = 62054.64008157 -60432.88662481 entropy T*S EENTRO = -0.01682052 eigenvalues EBANDS = -2486.27619419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.66505434 eV energy without entropy = -398.64823383 energy(sigma->0) = -398.65944750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11451 total energy-change (2. order) :-0.2577809E+01 (-0.1005344E+00) number of electron 674.0000009 magnetization 34.5975128 augmentation part 200.4604857 magnetization 23.4020725 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.532363 electrons x Angstroem Tr[quadrupol] -14403.221650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008291 eV added-field ion interaction 28.479586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74630E+00 rms(broyden)= 0.74630E+00 rms(prec ) = 0.88001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7624 2.5595 2.3936 1.2482 1.2482 0.6954 0.6954 0.6165 0.6165 0.3643 0.3643 0.3594 0.1274 0.2610 0.2426 0.2229 0.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.12351979 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400615.41354625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.22925270 PAW double counting = 61998.53855415 -60376.68321003 entropy T*S EENTRO = -0.01698320 eigenvalues EBANDS = -2490.55057995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.24286292 eV energy without entropy = -401.22587973 energy(sigma->0) = -401.23720186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11556 total energy-change (2. order) :-0.2416039E+01 (-0.7841418E-01) number of electron 674.0000009 magnetization 30.1053643 augmentation part 200.3533959 magnetization 19.9623805 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.480797 electrons x Angstroem Tr[quadrupol] -14403.686249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006763 eV added-field ion interaction 22.851921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73280E+00 rms(broyden)= 0.73280E+00 rms(prec ) = 0.87239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8302 3.6604 2.3698 1.4250 1.4250 0.6925 0.6925 0.6689 0.6689 0.4874 0.3655 0.3655 0.1274 0.2986 0.1839 0.2427 0.2249 0.2150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.49738371 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400628.35603632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.54237238 PAW double counting = 61934.35568414 -60312.16881221 entropy T*S EENTRO = -0.01622701 eigenvalues EBANDS = -2473.04339636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.65890182 eV energy without entropy = -403.64267480 energy(sigma->0) = -403.65349281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12398 total energy-change (2. order) :-0.3013491E+01 (-0.1342505E+00) number of electron 674.0000009 magnetization 26.3299188 augmentation part 200.1642598 magnetization 18.2247244 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.344140 electrons x Angstroem Tr[quadrupol] -14405.240787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003465 eV added-field ion interaction 16.356726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71926E+00 rms(broyden)= 0.71925E+00 rms(prec ) = 0.85526E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8597 4.3796 2.5154 1.4746 1.4746 0.6989 0.6989 0.6829 0.6829 0.5897 0.3654 0.3654 0.1274 0.2981 0.2981 0.2378 0.2231 0.1836 0.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.00548651 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400658.26551882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.33789333 PAW double counting = 61827.44307639 -60204.72221731 entropy T*S EENTRO = -0.02319292 eigenvalues EBANDS = -2437.97805019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.67239314 eV energy without entropy = -406.64920022 energy(sigma->0) = -406.66466217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11870 total energy-change (2. order) :-0.2104518E+01 (-0.7322664E-01) number of electron 674.0000009 magnetization 25.1695249 augmentation part 200.0767693 magnetization 18.7614539 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.177007 electrons x Angstroem Tr[quadrupol] -14406.881657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000917 eV added-field ion interaction 7.884909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66850E+00 rms(broyden)= 0.66850E+00 rms(prec ) = 0.78285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8151 4.3735 2.5114 1.4737 1.4737 0.6988 0.6988 0.6830 0.6830 0.5916 0.3654 0.3654 0.1274 0.2994 0.2994 0.2380 0.2231 0.1836 0.1796 0.0194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.53621814 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400685.80035425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.64176166 PAW double counting = 61724.27768191 -60101.13818223 entropy T*S EENTRO = -0.02383346 eigenvalues EBANDS = -2402.80033244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.77691080 eV energy without entropy = -408.75307734 energy(sigma->0) = -408.76896632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10619 total energy-change (2. order) :-0.5835830E+00 (-0.8721333E-02) number of electron 674.0000009 magnetization 24.2158343 augmentation part 200.0563530 magnetization 18.3134402 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.136097 electrons x Angstroem Tr[quadrupol] -14407.795902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000542 eV added-field ion interaction 11.341299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62505E+00 rms(broyden)= 0.62505E+00 rms(prec ) = 0.72039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7784 4.3740 2.5119 1.4738 1.4738 0.6988 0.6988 0.6828 0.6828 0.5911 0.3654 0.3654 0.1274 0.2993 0.2993 0.2380 0.2231 0.1836 0.1798 0.0495 0.0495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.99298223 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400695.39275273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.12608531 PAW double counting = 61696.19811688 -60072.95816157 entropy T*S EENTRO = -0.02423535 eigenvalues EBANDS = -2396.83265841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.36049377 eV energy without entropy = -409.33625842 energy(sigma->0) = -409.35241532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10802 total energy-change (2. order) :-0.5544909E+00 (-0.4989177E-02) number of electron 674.0000009 magnetization 24.0838674 augmentation part 200.0372505 magnetization 18.6538609 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.110876 electrons x Angstroem Tr[quadrupol] -14408.503927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000360 eV added-field ion interaction 11.224499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60403E+00 rms(broyden)= 0.60403E+00 rms(prec ) = 0.68526E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7925 4.3518 2.4992 1.4681 1.4681 0.6402 0.7003 0.7003 0.6801 0.6801 0.5865 0.3654 0.3654 0.1274 0.2997 0.2997 0.2909 0.2909 0.2381 0.2232 0.1835 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.87636483 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400703.72016129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.62521560 PAW double counting = 61678.76684541 -60055.47665273 entropy T*S EENTRO = -0.02380685 eigenvalues EBANDS = -2388.49291953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.91498468 eV energy without entropy = -409.89117784 energy(sigma->0) = -409.90704907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11196 total energy-change (2. order) :-0.1468999E+00 (-0.7595807E-03) number of electron 674.0000009 magnetization 25.2935122 augmentation part 200.0348488 magnetization 19.9300378 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.120354 electrons x Angstroem Tr[quadrupol] -14408.506415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000424 eV added-field ion interaction 13.261246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59577E+00 rms(broyden)= 0.59577E+00 rms(prec ) = 0.67195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8186 4.3523 2.4532 1.5771 1.4603 1.4603 0.7067 0.7067 0.6518 0.6518 0.5341 0.5106 0.5106 0.3655 0.3655 0.1274 0.2966 0.2820 0.2386 0.2233 0.1831 0.1831 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.91304770 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400704.55315296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.47623878 PAW double counting = 61676.73163215 -60053.44082279 entropy T*S EENTRO = -0.02397988 eigenvalues EBANDS = -2389.69497740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.06188453 eV energy without entropy = -410.03790465 energy(sigma->0) = -410.05389124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11237 total energy-change (2. order) : 0.3206793E+00 (-0.2177378E-02) number of electron 674.0000009 magnetization 30.2470553 augmentation part 200.0404577 magnetization 24.1813621 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.197195 electrons x Angstroem Tr[quadrupol] -14408.546369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001138 eV added-field ion interaction 22.904755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51729E+00 rms(broyden)= 0.51729E+00 rms(prec ) = 0.55326E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9632 4.7940 4.5140 2.2873 1.3941 1.3941 0.7101 0.7101 0.8167 0.8167 0.7246 0.7246 0.5212 0.3654 0.3654 0.3470 0.1274 0.2981 0.2468 0.2385 0.2236 0.1842 0.1855 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.55584256 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400701.30603311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.74820468 PAW double counting = 61699.03636032 -60075.78457577 entropy T*S EENTRO = -0.02856882 eigenvalues EBANDS = -2402.49256494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.74120520 eV energy without entropy = -409.71263638 energy(sigma->0) = -409.73168226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15861 total energy-change (2. order) : 0.6384873E+00 (-0.3390363E-01) number of electron 674.0000009 magnetization 32.4040358 augmentation part 200.0449120 magnetization 23.6670240 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.351507 electrons x Angstroem Tr[quadrupol] -14407.294604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003615 eV added-field ion interaction 28.243256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41931E+00 rms(broyden)= 0.41929E+00 rms(prec ) = 0.42805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0091 6.2736 4.6296 2.3452 1.3962 1.3962 0.8367 0.8367 0.7086 0.7086 0.7276 0.7276 0.5273 0.3654 0.3654 0.3480 0.3480 0.1274 0.2980 0.2548 0.2388 0.2235 0.1842 0.1852 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.89186664 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400692.44753401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.59744666 PAW double counting = 61775.00325603 -60151.88104556 entropy T*S EENTRO = -0.01064235 eigenvalues EBANDS = -2416.78619518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.10271789 eV energy without entropy = -409.09207554 energy(sigma->0) = -409.09917044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13125 total energy-change (2. order) :-0.3934710E+00 (-0.5003858E-02) number of electron 674.0000009 magnetization 29.3019511 augmentation part 200.0465714 magnetization 19.8613423 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.379953 electrons x Angstroem Tr[quadrupol] -14406.225414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004223 eV added-field ion interaction 23.727076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46294E+00 rms(broyden)= 0.46294E+00 rms(prec ) = 0.46812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9041 4.8496 3.7352 2.2665 1.3840 1.3840 0.7640 0.7089 0.7089 0.8186 0.8186 0.7515 0.7515 0.5436 0.3654 0.3654 0.3571 0.3571 0.1274 0.2983 0.2511 0.2387 0.2235 0.1842 0.1853 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.37507787 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400684.11229004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.36981525 PAW double counting = 61781.49087290 -60158.33086141 entropy T*S EENTRO = -0.00878523 eigenvalues EBANDS = -2420.81014807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.49618885 eV energy without entropy = -409.48740362 energy(sigma->0) = -409.49326044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12382 total energy-change (2. order) :-0.8060171E+00 (-0.6361005E-02) number of electron 674.0000009 magnetization 17.6757067 augmentation part 200.0333022 magnetization 9.2639398 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.274969 electrons x Angstroem Tr[quadrupol] -14407.166732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002212 eV added-field ion interaction 13.069060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42444E+00 rms(broyden)= 0.42444E+00 rms(prec ) = 0.42972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0324 7.7501 2.5753 2.5753 2.1982 1.4412 1.4412 0.9021 0.9021 0.7070 0.7070 0.6977 0.6977 0.5896 0.5896 0.3654 0.3654 0.3724 0.1274 0.3004 0.2925 0.2476 0.2386 0.2235 0.1842 0.1853 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.71907390 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400699.69421214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.43908323 PAW double counting = 61757.62564399 -60134.43430848 entropy T*S EENTRO = -0.01367542 eigenvalues EBANDS = -2394.47394090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.30220595 eV energy without entropy = -410.28853052 energy(sigma->0) = -410.29764747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17056 total energy-change (2. order) :-0.2310491E+01 (-0.1282581E+00) number of electron 674.0000009 magnetization 8.0000813 augmentation part 199.9351306 magnetization 4.9292041 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.157924 electrons x Angstroem Tr[quadrupol] -14412.086782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000730 eV added-field ion interaction -5.621271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62368E+00 rms(broyden)= 0.62364E+00 rms(prec ) = 0.65071E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0966 9.6906 2.8083 2.8083 2.1947 1.4791 1.4791 0.9584 0.9584 0.7064 0.7064 0.6872 0.6872 0.5910 0.5910 0.3654 0.3654 0.3738 0.1274 0.3072 0.2986 0.2483 0.2385 0.2235 0.1842 0.1854 0.1647 0.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.03022479 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400765.50911812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.36536989 PAW double counting = 61626.75218251 -60003.37702413 entropy T*S EENTRO = -0.00008827 eigenvalues EBANDS = -2310.40437307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.61269654 eV energy without entropy = -412.61260827 energy(sigma->0) = -412.61266711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16494 total energy-change (2. order) :-0.1767351E+01 (-0.5586681E-01) number of electron 674.0000009 magnetization 3.4356928 augmentation part 199.8778081 magnetization 2.1198837 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.487159 electrons x Angstroem Tr[quadrupol] -14416.866360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006943 eV added-field ion interaction -14.433307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47877E+00 rms(broyden)= 0.47871E+00 rms(prec ) = 0.56246E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1208 11.0683 2.8083 2.8083 2.1784 1.5364 1.5364 0.8833 0.8833 0.7058 0.7058 0.6873 0.6873 0.6345 0.6345 0.3654 0.3654 0.4074 0.1274 0.3349 0.3084 0.2806 0.2503 0.2391 0.2234 0.1650 0.1842 0.1854 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.21197539 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400825.82095816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85528152 PAW double counting = 61526.25741452 -59902.70560996 entropy T*S EENTRO = 0.01234491 eigenvalues EBANDS = -2241.72062603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38004792 eV energy without entropy = -414.39239283 energy(sigma->0) = -414.38416289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14864 total energy-change (2. order) :-0.4962638E+00 (-0.1500262E-01) number of electron 674.0000009 magnetization 3.6172587 augmentation part 199.6451687 magnetization 2.7611073 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.646776 electrons x Angstroem Tr[quadrupol] -14419.145529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012238 eV added-field ion interaction -17.232624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66833E+00 rms(broyden)= 0.66777E+00 rms(prec ) = 0.79674E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0826 11.0242 2.8081 2.8081 2.1774 1.5458 1.5458 0.7057 0.7057 0.8375 0.8375 0.6859 0.6859 0.6548 0.6548 0.3654 0.3654 0.4064 0.1274 0.3164 0.3164 0.2596 0.2596 0.2396 0.2232 0.2115 0.1842 0.1853 0.1650 0.0926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.40736354 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400850.70691618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58956057 PAW double counting = 61499.29188919 -59875.76600456 entropy T*S EENTRO = 0.00870839 eigenvalues EBANDS = -2214.23104255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.87631173 eV energy without entropy = -414.88502011 energy(sigma->0) = -414.87921452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10675 total energy-change (2. order) : 0.5649711E+00 (-0.6077328E-03) number of electron 674.0000009 magnetization 2.4252058 augmentation part 199.7963100 magnetization 1.8441102 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.628659 electrons x Angstroem Tr[quadrupol] -14418.842410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011562 eV added-field ion interaction -16.749940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57318E+00 rms(broyden)= 0.57310E+00 rms(prec ) = 0.69610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1354 12.7484 2.6957 2.6957 2.0540 1.6504 1.6504 0.9017 0.9017 0.8456 0.8456 0.7090 0.7090 0.7142 0.5982 0.4968 0.4968 0.3654 0.3654 0.3707 0.1274 0.2995 0.2995 0.2488 0.2386 0.2235 0.1842 0.1853 0.1649 0.1730 0.1025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.89072339 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400843.74587180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09706332 PAW double counting = 61498.50512903 -59874.97329837 entropy T*S EENTRO = 0.00566551 eigenvalues EBANDS = -2221.62088154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.31134059 eV energy without entropy = -414.31700610 energy(sigma->0) = -414.31322909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14397 total energy-change (2. order) :-0.5400450E+00 (-0.5843899E-02) number of electron 674.0000009 magnetization 2.8153434 augmentation part 199.7578385 magnetization 2.4901187 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.714392 electrons x Angstroem Tr[quadrupol] -14419.451117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014931 eV added-field ion interaction -19.034184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52258E+00 rms(broyden)= 0.52256E+00 rms(prec ) = 0.63147E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2106 14.8300 2.8393 2.8393 1.8710 1.8710 1.6943 1.1019 1.1019 0.9510 0.9510 0.7076 0.7076 0.5972 0.5972 0.5871 0.5871 0.3654 0.3654 0.3790 0.3504 0.1274 0.2999 0.2829 0.2488 0.2387 0.2235 0.1842 0.1853 0.1649 0.1714 0.1062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.60311058 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400846.50137808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.45305206 PAW double counting = 61548.08199616 -59925.16162333 entropy T*S EENTRO = 0.00684566 eigenvalues EBANDS = -2215.86351856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.85138564 eV energy without entropy = -414.85823130 energy(sigma->0) = -414.85366752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15283 total energy-change (2. order) :-0.7748920E+00 (-0.8941150E-02) number of electron 674.0000009 magnetization 1.9979479 augmentation part 200.0072128 magnetization 1.9726291 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.660514 electrons x Angstroem Tr[quadrupol] -14417.659418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012763 eV added-field ion interaction -37.305907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33400E+00 rms(broyden)= 0.33343E+00 rms(prec ) = 0.41220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2763 17.2692 2.8195 2.8195 2.1231 2.1231 1.4671 1.2880 1.2880 0.8489 0.8489 0.7071 0.7071 0.6501 0.6501 0.5460 0.5460 0.5220 0.3654 0.3654 0.3648 0.1274 0.3143 0.2951 0.2631 0.2484 0.2385 0.2235 0.1842 0.1853 0.1648 0.1711 0.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.33355473 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400815.42236908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.39824770 PAW double counting = 61608.97095402 -59986.75679424 entropy T*S EENTRO = 0.00816053 eigenvalues EBANDS = -2227.68816120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62627767 eV energy without entropy = -415.63443820 energy(sigma->0) = -415.62899784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13913 total energy-change (2. order) :-0.6339041E+00 (-0.3957634E-02) number of electron 674.0000009 magnetization 0.9055641 augmentation part 200.0342151 magnetization 1.0022216 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.647610 electrons x Angstroem Tr[quadrupol] -14417.048441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012270 eV added-field ion interaction -46.238259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29773E+00 rms(broyden)= 0.29769E+00 rms(prec ) = 0.37564E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3145 19.2317 2.6741 2.6741 2.1834 2.1834 1.4960 1.3826 1.3826 0.8591 0.8591 0.7068 0.7068 0.7116 0.7116 0.5952 0.5317 0.5317 0.3654 0.3654 0.3759 0.3759 0.1274 0.2997 0.2910 0.2487 0.2387 0.2235 0.2324 0.1842 0.1853 0.1648 0.1708 0.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.40169676 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400804.24412587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62883998 PAW double counting = 61631.48427923 -60009.54239558 entropy T*S EENTRO = 0.00454068 eigenvalues EBANDS = -2229.52314686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26018179 eV energy without entropy = -416.26472247 energy(sigma->0) = -416.26169535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12063 total energy-change (2. order) :-0.8863445E-01 (-0.1555825E-02) number of electron 674.0000009 magnetization 0.4394853 augmentation part 200.0276541 magnetization 0.6781620 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.706236 electrons x Angstroem Tr[quadrupol] -14417.911887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014592 eV added-field ion interaction -33.566878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24455E+00 rms(broyden)= 0.24454E+00 rms(prec ) = 0.29448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3330 20.6103 2.5611 2.5611 2.2530 2.2530 1.4695 1.4695 1.5325 0.8831 0.8831 0.7073 0.7073 0.7305 0.7305 0.6328 0.5365 0.5365 0.3654 0.3654 0.4458 0.3712 0.1274 0.3101 0.2969 0.2629 0.2480 0.2386 0.2235 0.1842 0.1853 0.1976 0.1648 0.1714 0.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.07075566 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400799.95566540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43036787 PAW double counting = 61632.07656173 -60010.17950217 entropy T*S EENTRO = 0.00607790 eigenvalues EBANDS = -2246.32754169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34881623 eV energy without entropy = -416.35489413 energy(sigma->0) = -416.35084220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11158 total energy-change (2. order) :-0.1898434E+00 (-0.8482206E-03) number of electron 674.0000009 magnetization 0.5999554 augmentation part 200.0415893 magnetization 0.9072442 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.706312 electrons x Angstroem Tr[quadrupol] -14418.052715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014595 eV added-field ion interaction -25.141010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20233E+00 rms(broyden)= 0.20232E+00 rms(prec ) = 0.23711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 21.1189 2.5335 2.5335 2.2824 2.2824 1.5156 1.5156 1.5667 0.8941 0.8941 0.7074 0.7074 0.7462 0.7462 0.6380 0.5503 0.5503 0.3654 0.3654 0.4554 0.3993 0.3613 0.1274 0.3003 0.2863 0.2235 0.2473 0.2399 0.2360 0.1842 0.1853 0.1743 0.1648 0.1673 0.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.49662034 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400789.57258715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13682836 PAW double counting = 61635.33157482 -60013.49684239 entropy T*S EENTRO = 0.00507217 eigenvalues EBANDS = -2264.96945562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53865960 eV energy without entropy = -416.54373177 energy(sigma->0) = -416.54035032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10497 total energy-change (2. order) :-0.1429304E+00 (-0.3952746E-03) number of electron 674.0000009 magnetization 0.7870764 augmentation part 200.0603173 magnetization 1.0564749 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.663578 electrons x Angstroem Tr[quadrupol] -14416.963000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012882 eV added-field ion interaction -37.478962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18556E+00 rms(broyden)= 0.18556E+00 rms(prec ) = 0.22466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 21.5996 2.5016 2.5016 2.3769 2.3769 1.6013 1.5184 1.5184 0.9666 0.9666 0.8693 0.8693 0.7073 0.7073 0.6324 0.6324 0.5610 0.5313 0.5313 0.3654 0.3654 0.3702 0.3248 0.1274 0.3015 0.2875 0.2235 0.2482 0.2388 0.2388 0.1842 0.1853 0.1710 0.1646 0.1653 0.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.16038106 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400777.41660492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92627469 PAW double counting = 61639.61924587 -60017.82543935 entropy T*S EENTRO = 0.00470005 eigenvalues EBANDS = -2264.68027730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68159002 eV energy without entropy = -416.68629007 energy(sigma->0) = -416.68315670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11063 total energy-change (2. order) :-0.7338795E-01 (-0.6209376E-03) number of electron 674.0000009 magnetization 0.7026268 augmentation part 200.0803234 magnetization 0.8998173 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.607519 electrons x Angstroem Tr[quadrupol] -14415.985154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010798 eV added-field ion interaction -39.750593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17811E+00 rms(broyden)= 0.17811E+00 rms(prec ) = 0.22216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3383 22.0129 2.4940 2.4940 2.5188 2.5188 1.7232 1.4443 1.4443 1.0779 1.0779 0.9359 0.9359 0.7071 0.7071 0.6692 0.6692 0.5548 0.5548 0.5521 0.3654 0.3654 0.3782 0.3782 0.1274 0.3062 0.2994 0.2823 0.2480 0.2235 0.2387 0.2348 0.1842 0.1853 0.1712 0.1649 0.1642 0.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.89083474 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400757.93771998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75325031 PAW double counting = 61643.62007858 -60021.85813314 entropy T*S EENTRO = 0.00398234 eigenvalues EBANDS = -2281.75740069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75497797 eV energy without entropy = -416.75896031 energy(sigma->0) = -416.75630542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11509 total energy-change (2. order) : 0.1810122E-01 (-0.7242575E-03) number of electron 674.0000009 magnetization 0.9636956 augmentation part 200.0988815 magnetization 1.1053271 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.579489 electrons x Angstroem Tr[quadrupol] -14415.706848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009824 eV added-field ion interaction -25.813694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13506E+00 rms(broyden)= 0.13506E+00 rms(prec ) = 0.15931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3256 21.8388 2.5010 2.5010 2.5855 2.5855 1.8011 1.5360 1.5360 1.1657 1.1657 0.9206 0.9206 0.7070 0.7070 0.6825 0.6825 0.5694 0.5694 0.5469 0.4689 0.3654 0.3654 0.3826 0.3501 0.1274 0.3033 0.2918 0.2733 0.2480 0.2235 0.2387 0.2353 0.1842 0.1853 0.1071 0.1712 0.1649 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.82870722 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400734.59622402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64001221 PAW double counting = 61645.06169282 -60023.32718715 entropy T*S EENTRO = 0.00320871 eigenvalues EBANDS = -2318.87721641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73687675 eV energy without entropy = -416.74008547 energy(sigma->0) = -416.73794633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11193 total energy-change (2. order) :-0.1611824E+00 (-0.5314355E-03) number of electron 674.0000009 magnetization 1.4587628 augmentation part 200.1153983 magnetization 1.5029078 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.518725 electrons x Angstroem Tr[quadrupol] -14414.567191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007872 eV added-field ion interaction -27.749988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11654E+00 rms(broyden)= 0.11654E+00 rms(prec ) = 0.13792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3152 21.6554 2.4953 2.4953 2.6572 2.6572 2.0866 1.6196 1.6196 1.2039 1.2039 0.9291 0.9291 0.7071 0.7071 0.6896 0.6896 0.5726 0.5726 0.5687 0.5687 0.3654 0.3654 0.3935 0.3675 0.1274 0.3007 0.2999 0.2837 0.2495 0.2448 0.2384 0.2235 0.2298 0.1842 0.1853 0.1071 0.1712 0.1649 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.89436604 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400712.86078843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39242538 PAW double counting = 61651.53233537 -60029.84649014 entropy T*S EENTRO = 0.00210709 eigenvalues EBANDS = -2338.54214436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89805918 eV energy without entropy = -416.90016627 energy(sigma->0) = -416.89876155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12419 total energy-change (2. order) :-0.1367081E+00 (-0.1163025E-02) number of electron 674.0000009 magnetization 1.5895970 augmentation part 200.1385186 magnetization 1.4603630 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.417804 electrons x Angstroem Tr[quadrupol] -14413.058872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005107 eV added-field ion interaction -22.351070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97824E-01 rms(broyden)= 0.97820E-01 rms(prec ) = 0.11658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 21.7166 2.4942 2.4942 2.8067 2.5823 2.5823 1.5962 1.5962 1.3233 1.3233 0.9374 0.9374 0.7071 0.7071 0.6996 0.6996 0.6763 0.6763 0.5554 0.5554 0.3654 0.3654 0.4420 0.3770 0.3417 0.1274 0.3062 0.2946 0.2765 0.2480 0.2235 0.2387 0.2355 0.1071 0.1842 0.1853 0.1712 0.1649 0.1642 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.29604856 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400677.18224685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13059797 PAW double counting = 61660.11399631 -60038.48484140 entropy T*S EENTRO = 0.00222461 eigenvalues EBANDS = -2379.44067631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03476724 eV energy without entropy = -417.03699185 energy(sigma->0) = -417.03550878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12580 total energy-change (2. order) :-0.1208731E+00 (-0.1320805E-02) number of electron 674.0000009 magnetization 1.0062513 augmentation part 200.1705629 magnetization 0.7770237 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.310555 electrons x Angstroem Tr[quadrupol] -14411.581364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002821 eV added-field ion interaction -13.833863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81427E-01 rms(broyden)= 0.81422E-01 rms(prec ) = 0.98059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 22.1543 4.1140 2.5135 2.5135 2.2787 2.2787 1.7178 1.7178 1.3616 1.3616 0.9343 0.9343 0.7071 0.7071 0.8085 0.8085 0.6725 0.6725 0.5524 0.5524 0.4748 0.3654 0.3654 0.3895 0.3667 0.1274 0.3081 0.3081 0.2904 0.2688 0.2479 0.2235 0.2387 0.2348 0.1842 0.1853 0.1071 0.1649 0.1642 0.1712 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.81554136 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400637.83083082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87605551 PAW double counting = 61668.28367447 -60046.75160351 entropy T*S EENTRO = 0.00174902 eigenvalues EBANDS = -2427.08035622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15564032 eV energy without entropy = -417.15738935 energy(sigma->0) = -417.15622333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11589 total energy-change (2. order) :-0.1122554E+00 (-0.6742708E-03) number of electron 674.0000009 magnetization 0.7068498 augmentation part 200.1910484 magnetization 0.5569866 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.259161 electrons x Angstroem Tr[quadrupol] -14410.871304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001965 eV added-field ion interaction -7.678295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60691E-01 rms(broyden)= 0.60689E-01 rms(prec ) = 0.75222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 22.3989 5.1706 2.5249 2.5249 2.1535 2.0652 2.0652 1.7032 1.3293 1.3293 0.9238 0.9238 0.7071 0.7071 0.8811 0.7582 0.6810 0.6810 0.5896 0.5896 0.5201 0.5201 0.3654 0.3654 0.3903 0.3565 0.1274 0.3113 0.2956 0.2896 0.2587 0.2480 0.2235 0.2386 0.2357 0.1842 0.1853 0.1071 0.1712 0.1649 0.1642 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.97196509 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400615.52323258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68344283 PAW double counting = 61671.28984315 -60049.84375395 entropy T*S EENTRO = 0.00142459 eigenvalues EBANDS = -2455.37771469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26789569 eV energy without entropy = -417.26932027 energy(sigma->0) = -417.26837055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10971 total energy-change (2. order) :-0.6866577E-01 (-0.3352443E-03) number of electron 674.0000009 magnetization 0.5659631 augmentation part 200.1993009 magnetization 0.4688194 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.233295 electrons x Angstroem Tr[quadrupol] -14410.323085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001592 eV added-field ion interaction -5.519828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46982E-01 rms(broyden)= 0.46981E-01 rms(prec ) = 0.52893E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 22.4701 6.2108 2.5291 2.5291 2.2982 2.0708 2.0708 1.4236 1.3438 1.3438 1.1643 0.9200 0.9200 0.7071 0.7071 0.7963 0.7963 0.6715 0.6715 0.5354 0.5354 0.5072 0.3654 0.3654 0.4103 0.3672 0.3443 0.1274 0.3066 0.2966 0.2810 0.2235 0.2533 0.2479 0.2387 0.2352 0.1842 0.1853 0.1071 0.1712 0.1649 0.1642 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.13080544 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400602.14040285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58092873 PAW double counting = 61677.33693240 -60055.95213692 entropy T*S EENTRO = 0.00089398 eigenvalues EBANDS = -2470.82371210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33656145 eV energy without entropy = -417.33745543 energy(sigma->0) = -417.33685945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11622 total energy-change (2. order) :-0.5984958E-01 (-0.4655628E-03) number of electron 674.0000009 magnetization 0.2621012 augmentation part 200.2060096 magnetization 0.1915981 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.195302 electrons x Angstroem Tr[quadrupol] -14409.448770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001116 eV added-field ion interaction -4.038200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46373E-01 rms(broyden)= 0.46372E-01 rms(prec ) = 0.49300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 22.7577 7.4741 2.5363 2.5363 2.2891 2.1311 2.1311 1.4438 1.4438 1.3274 1.3274 0.9337 0.9337 0.9285 0.9285 0.7071 0.7071 0.6718 0.6718 0.5915 0.5315 0.5315 0.5080 0.3654 0.3654 0.3960 0.3637 0.1274 0.3164 0.3040 0.2919 0.2786 0.2235 0.2493 0.2472 0.2386 0.2356 0.1842 0.1853 0.1071 0.1712 0.1649 0.1642 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.61290926 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400584.07340692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48929508 PAW double counting = 61688.32770880 -60067.01413421 entropy T*S EENTRO = 0.00059794 eigenvalues EBANDS = -2490.26951086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39641104 eV energy without entropy = -417.39700898 energy(sigma->0) = -417.39661035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.4848318E-01 (-0.3162015E-03) number of electron 674.0000009 magnetization -0.5835643 augmentation part 200.2105729 magnetization -0.5906618 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.172101 electrons x Angstroem Tr[quadrupol] -14408.838812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000866 eV added-field ion interaction -3.558465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43129E-01 rms(broyden)= 0.43129E-01 rms(prec ) = 0.45579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3714 23.5189 4.6643 2.4833 2.4833 2.2217 2.2217 1.5494 1.5494 1.2205 1.2205 0.9045 0.9045 0.7263 0.7263 0.8031 0.7638 0.5533 0.5533 0.4464 0.4464 0.3782 0.3782 0.1160 0.3674 0.3618 0.1413 0.1413 0.3115 0.2999 0.2910 0.2756 0.2477 0.2471 0.2360 0.2275 0.1852 0.1852 0.1644 0.1702 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.09289371 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400571.78413108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42574106 PAW double counting = 61692.23706853 -60070.94639241 entropy T*S EENTRO = 0.00048495 eigenvalues EBANDS = -2503.00068885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44489421 eV energy without entropy = -417.44537916 energy(sigma->0) = -417.44505586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13007 total energy-change (2. order) :-0.1959252E-01 (-0.9041779E-03) number of electron 674.0000009 magnetization 0.0038828 augmentation part 200.1965027 magnetization 0.1988585 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.243290 electrons x Angstroem Tr[quadrupol] -14409.707796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001732 eV added-field ion interaction -5.756314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53053E-01 rms(broyden)= 0.53050E-01 rms(prec ) = 0.61981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 22.9948 5.6512 2.4834 2.4834 2.7864 2.0195 1.5947 1.5947 1.2366 1.2366 0.9027 0.9027 0.9281 0.7652 0.7081 0.7081 0.5940 0.5940 0.4552 0.4552 0.3794 0.3794 0.1136 0.3802 0.3802 0.1443 0.1443 0.3365 0.1644 0.1702 0.1683 0.1852 0.1852 0.3023 0.3023 0.2901 0.2731 0.2275 0.2362 0.2456 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.89417940 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400592.54839790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48523736 PAW double counting = 61675.64269622 -60054.24364863 entropy T*S EENTRO = 0.00190461 eigenvalues EBANDS = -2480.22658766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46448673 eV energy without entropy = -417.46639134 energy(sigma->0) = -417.46512160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11807 total energy-change (2. order) :-0.6970687E-01 (-0.4727866E-03) number of electron 674.0000009 magnetization 0.2670429 augmentation part 200.1845272 magnetization 0.3217088 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.209355 electrons x Angstroem Tr[quadrupol] -14408.471038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001282 eV added-field ion interaction -14.322942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31525E-01 rms(broyden)= 0.31525E-01 rms(prec ) = 0.41227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4012 22.5715 7.4247 2.9757 2.5179 2.5179 1.9818 1.5967 1.5967 1.3622 1.3622 0.9000 0.9000 1.0191 0.7355 0.7355 0.7674 0.6143 0.5520 0.5520 0.4644 0.4644 0.3810 0.3810 0.3902 0.1083 0.3599 0.1512 0.1512 0.1644 0.1702 0.1683 0.1852 0.1852 0.3200 0.3096 0.2955 0.2887 0.2713 0.2276 0.2362 0.2460 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.32800133 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400583.07324564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44101709 PAW double counting = 61681.25483563 -60059.82096736 entropy T*S EENTRO = 0.00123226 eigenvalues EBANDS = -2481.19519677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53419360 eV energy without entropy = -417.53542586 energy(sigma->0) = -417.53460435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11427 total energy-change (2. order) :-0.3813453E-01 (-0.2545926E-03) number of electron 674.0000009 magnetization 0.1195661 augmentation part 200.1742210 magnetization 0.0974388 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.204144 electrons x Angstroem Tr[quadrupol] -14407.927181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001219 eV added-field ion interaction -17.621006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23824E-01 rms(broyden)= 0.23822E-01 rms(prec ) = 0.25956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4082 22.6084 8.4012 2.9662 2.4991 2.4991 1.9770 1.6092 1.6092 1.4868 1.4868 0.8997 0.8997 1.0697 0.7417 0.7417 0.7687 0.6821 0.5759 0.5759 0.4111 0.4111 0.4238 0.4238 0.1054 0.3937 0.3496 0.3496 0.1570 0.1570 0.3175 0.1643 0.1703 0.1683 0.1853 0.1853 0.2977 0.2897 0.2771 0.2276 0.2361 0.2460 0.2460 0.2621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.02999990 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400578.55751907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41626511 PAW double counting = 61682.61305684 -60061.14393504 entropy T*S EENTRO = 0.00104613 eigenvalues EBANDS = -2482.46137187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57232813 eV energy without entropy = -417.57337426 energy(sigma->0) = -417.57267684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10682 total energy-change (2. order) :-0.3022164E-01 (-0.8071365E-04) number of electron 674.0000009 magnetization 0.0384659 augmentation part 200.1753184 magnetization 0.0317694 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.211626 electrons x Angstroem Tr[quadrupol] -14407.769427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001310 eV added-field ion interaction -19.529589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16478E-01 rms(broyden)= 0.16477E-01 rms(prec ) = 0.17916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4195 22.5608 9.4739 2.4998 2.4998 2.8674 1.8810 1.6986 1.6986 1.5936 1.5936 0.9021 0.9021 0.9606 0.9606 0.6996 0.6996 0.6899 0.6899 0.5816 0.5816 0.4486 0.4486 0.1043 0.3983 0.3983 0.3501 0.3501 0.3430 0.1633 0.1633 0.1643 0.1682 0.1706 0.1854 0.1854 0.3069 0.3002 0.2903 0.2761 0.2278 0.2361 0.2526 0.2445 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.12132572 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400576.63381531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38022717 PAW double counting = 61680.83826918 -60059.36076490 entropy T*S EENTRO = 0.00093005 eigenvalues EBANDS = -2482.47885155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60254977 eV energy without entropy = -417.60347983 energy(sigma->0) = -417.60285979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10771 total energy-change (2. order) :-0.3542461E-01 (-0.5246113E-04) number of electron 674.0000009 magnetization 0.0624216 augmentation part 200.1782542 magnetization 0.0645169 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.216542 electrons x Angstroem Tr[quadrupol] -14407.668089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001372 eV added-field ion interaction -20.629344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14515E-01 rms(broyden)= 0.14515E-01 rms(prec ) = 0.16712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3961 21.5028 8.2150 2.4165 2.4165 2.4576 2.1559 1.8297 1.1991 1.1078 1.1078 0.8111 0.8111 0.6501 0.6501 0.7369 0.6089 0.5799 0.5799 0.5422 0.5422 0.0765 0.4374 0.1183 0.3667 0.3667 0.3385 0.1646 0.1683 0.1707 0.1791 0.1899 0.2051 0.3039 0.2970 0.2812 0.2812 0.2574 0.2465 0.2403 0.2350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.02150917 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400574.80366627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33707995 PAW double counting = 61679.04771631 -60057.56650458 entropy T*S EENTRO = 0.00099082 eigenvalues EBANDS = -2483.20522965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63797438 eV energy without entropy = -417.63896520 energy(sigma->0) = -417.63830466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10632 total energy-change (2. order) :-0.2326278E-01 (-0.2402909E-04) number of electron 674.0000009 magnetization 0.0996466 augmentation part 200.1795426 magnetization 0.0927433 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.220235 electrons x Angstroem Tr[quadrupol] -14407.605655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001419 eV added-field ion interaction -21.638297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13076E-01 rms(broyden)= 0.13076E-01 rms(prec ) = 0.15961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4126 21.2552 9.3045 2.4385 2.4385 2.4556 2.1297 1.8875 1.5697 1.1757 1.1757 0.8128 0.8128 0.7361 0.7361 0.6574 0.6574 0.6797 0.6170 0.5296 0.5296 0.4903 0.0775 0.1165 0.3779 0.3779 0.3447 0.1645 0.1679 0.1705 0.1813 0.1927 0.2023 0.3166 0.3012 0.2935 0.2810 0.2810 0.2571 0.2457 0.2348 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.01250969 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400574.49098578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31592605 PAW double counting = 61678.12156305 -60056.63531987 entropy T*S EENTRO = 0.00102894 eigenvalues EBANDS = -2482.51608911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66123716 eV energy without entropy = -417.66226610 energy(sigma->0) = -417.66158014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11692 total energy-change (2. order) :-0.4786634E-01 (-0.5483777E-04) number of electron 674.0000009 magnetization 0.0059310 augmentation part 200.1806316 magnetization -0.0147698 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.216055 electrons x Angstroem Tr[quadrupol] -14407.851613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001366 eV added-field ion interaction -14.136685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11092E-01 rms(broyden)= 0.11091E-01 rms(prec ) = 0.12237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4287 21.7160 9.8345 2.4091 2.4091 2.3781 2.3781 1.9655 1.7484 1.2519 1.2519 0.8115 0.8115 0.8009 0.8009 0.6600 0.6600 0.6798 0.6135 0.5379 0.5379 0.4791 0.4791 0.0787 0.1134 0.3709 0.3709 0.3448 0.1645 0.1680 0.1706 0.1815 0.1918 0.2022 0.3083 0.3006 0.2875 0.2808 0.2808 0.2554 0.2454 0.2351 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.51417452 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400572.16464097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27060261 PAW double counting = 61678.60156498 -60057.11717389 entropy T*S EENTRO = 0.00107461 eigenvalues EBANDS = -2492.34483525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70910350 eV energy without entropy = -417.71017812 energy(sigma->0) = -417.70946171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10420 total energy-change (2. order) :-0.1966222E-01 (-0.1791551E-04) number of electron 674.0000009 magnetization -0.0433341 augmentation part 200.1830047 magnetization -0.0466465 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.222939 electrons x Angstroem Tr[quadrupol] -14407.718986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001454 eV added-field ion interaction -17.247803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90873E-02 rms(broyden)= 0.90872E-02 rms(prec ) = 0.10753E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4310 21.9128 10.1460 2.4056 2.4056 2.5830 2.5830 1.9784 1.6759 1.2100 1.2100 1.0633 0.8187 0.8187 0.7450 0.7450 0.6591 0.6591 0.6182 0.6182 0.5157 0.5157 0.5183 0.0791 0.1116 0.3786 0.3786 0.3436 0.1645 0.1680 0.1706 0.1816 0.1915 0.2020 0.3272 0.3080 0.3003 0.2821 0.2821 0.2826 0.2553 0.2454 0.2398 0.2350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.40296824 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400572.21692401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25192104 PAW double counting = 61677.92687683 -60056.44905343 entropy T*S EENTRO = 0.00107548 eigenvalues EBANDS = -2489.17575976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72876573 eV energy without entropy = -417.72984121 energy(sigma->0) = -417.72912422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8669 total energy-change (2. order) :-0.5948595E-02 (-0.6832897E-05) number of electron 674.0000009 magnetization -0.0238522 augmentation part 200.1838468 magnetization -0.0174499 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.228634 electrons x Angstroem Tr[quadrupol] -14407.683810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001529 eV added-field ion interaction -19.052694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87047E-02 rms(broyden)= 0.87046E-02 rms(prec ) = 0.10609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 21.8891 10.6793 2.4392 2.4392 2.7197 2.6233 1.9427 1.6001 1.6001 1.1585 1.1585 0.8069 0.8069 0.7618 0.7618 0.6587 0.6587 0.6683 0.6094 0.5357 0.5357 0.4812 0.4812 0.0812 0.1056 0.3751 0.3751 0.1644 0.1680 0.1706 0.1792 0.1889 0.2046 0.3435 0.3270 0.2351 0.2398 0.2453 0.2532 0.3046 0.2988 0.2817 0.2817 0.2747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.59800170 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400573.05220497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24881153 PAW double counting = 61677.40190698 -60055.92597830 entropy T*S EENTRO = 0.00109642 eigenvalues EBANDS = -2486.53647755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73471432 eV energy without entropy = -417.73581074 energy(sigma->0) = -417.73507980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8333 total energy-change (2. order) :-0.3459716E-02 (-0.5604482E-05) number of electron 674.0000009 magnetization 0.0281008 augmentation part 200.1837483 magnetization 0.0306422 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.230395 electrons x Angstroem Tr[quadrupol] -14407.690696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001553 eV added-field ion interaction -19.199489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78653E-02 rms(broyden)= 0.78652E-02 rms(prec ) = 0.96746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2959 15.3255 10.6781 2.9090 1.8994 1.8994 1.6736 1.6736 1.6279 1.2557 1.2557 0.8483 0.8483 0.7968 0.7968 0.7279 0.6296 0.5881 0.5287 0.4732 0.4732 0.0841 0.0841 0.4123 0.3662 0.1848 0.1783 0.1642 0.1703 0.1682 0.3409 0.3409 0.2359 0.2359 0.2462 0.2533 0.3039 0.3039 0.3023 0.2707 0.2815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.45118308 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400573.34802256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24857219 PAW double counting = 61677.58272738 -60056.10569653 entropy T*S EENTRO = 0.00107345 eigenvalues EBANDS = -2486.09814093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73817404 eV energy without entropy = -417.73924749 energy(sigma->0) = -417.73853186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8222 total energy-change (2. order) :-0.2384032E-02 (-0.5898345E-05) number of electron 674.0000009 magnetization 0.0534457 augmentation part 200.1837445 magnetization 0.0460277 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.231753 electrons x Angstroem Tr[quadrupol] -14407.917425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001571 eV added-field ion interaction -15.163815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70618E-02 rms(broyden)= 0.70617E-02 rms(prec ) = 0.82227E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2995 15.2852 11.4445 3.0058 1.6203 1.6203 1.8714 1.7593 1.7593 1.3300 1.3300 0.8409 0.8409 0.8949 0.8949 0.7532 0.6412 0.5804 0.5499 0.5499 0.0817 0.0817 0.4199 0.4199 0.3841 0.3666 0.1847 0.1781 0.1642 0.1703 0.1682 0.3395 0.3335 0.3020 0.3020 0.2359 0.2359 0.2463 0.2529 0.2651 0.2896 0.2839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.48683939 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400573.66555999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24928012 PAW double counting = 61678.09083029 -60056.61451276 entropy T*S EENTRO = 0.00108189 eigenvalues EBANDS = -2489.81864689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74055807 eV energy without entropy = -417.74163996 energy(sigma->0) = -417.74091870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7097 total energy-change (2. order) :-0.7623542E-03 (-0.2079104E-05) number of electron 674.0000009 magnetization 0.0387025 augmentation part 200.1838832 magnetization 0.0255712 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.232296 electrons x Angstroem Tr[quadrupol] -14408.002001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001579 eV added-field ion interaction -13.813191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68237E-02 rms(broyden)= 0.68236E-02 rms(prec ) = 0.75758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3049 15.2002 12.0452 3.0964 2.1663 1.7009 1.7009 1.6872 1.6872 1.2730 1.2730 1.2567 0.8427 0.8427 0.7671 0.7671 0.5982 0.5982 0.6301 0.5910 0.4568 0.4568 0.0802 0.0802 0.4080 0.3692 0.1642 0.1853 0.1779 0.1684 0.1702 0.3335 0.3335 0.3036 0.3036 0.3047 0.2303 0.2358 0.2461 0.2523 0.2562 0.2783 0.2856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.83745594 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400573.90152308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25078315 PAW double counting = 61678.09961185 -60056.62165482 entropy T*S EENTRO = 0.00108803 eigenvalues EBANDS = -2490.93721137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74132043 eV energy without entropy = -417.74240846 energy(sigma->0) = -417.74168310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6616 total energy-change (2. order) :-0.3312284E-03 (-0.9068089E-06) number of electron 674.0000009 magnetization 0.0156238 augmentation part 200.1845529 magnetization 0.0047358 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.232696 electrons x Angstroem Tr[quadrupol] -14407.981037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001584 eV added-field ion interaction -14.531278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62116E-02 rms(broyden)= 0.62115E-02 rms(prec ) = 0.69455E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3037 15.1903 12.0865 3.1540 1.8205 1.8205 2.0420 2.0081 1.5653 1.3288 1.3288 1.2928 0.8713 0.8713 0.8452 0.7119 0.6481 0.6481 0.6240 0.6240 0.5201 0.5201 0.0735 0.0735 0.4254 0.3841 0.3585 0.3585 0.1852 0.1642 0.1688 0.1697 0.1721 0.3324 0.3098 0.3017 0.2918 0.2797 0.2328 0.2352 0.2690 0.2554 0.2463 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.11936342 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400574.01752374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25084927 PAW double counting = 61677.86770610 -60056.38966897 entropy T*S EENTRO = 0.00109872 eigenvalues EBANDS = -2490.10360632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74165165 eV energy without entropy = -417.74275037 energy(sigma->0) = -417.74201789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6402 total energy-change (2. order) :-0.8809956E-04 (-0.5948417E-06) number of electron 674.0000009 magnetization 0.0037205 augmentation part 200.1850970 magnetization -0.0025685 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.233173 electrons x Angstroem Tr[quadrupol] -14407.995873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001591 eV added-field ion interaction -14.561052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56553E-02 rms(broyden)= 0.56552E-02 rms(prec ) = 0.64436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2957 15.1656 11.9639 3.1725 2.2028 2.2028 1.9283 1.9283 1.4004 1.4004 1.2946 1.2946 0.8589 0.8589 0.8631 0.7576 0.7576 0.7123 0.6299 0.6299 0.5538 0.5538 0.0741 0.0741 0.4175 0.4175 0.3727 0.1641 0.1686 0.1696 0.1706 0.1854 0.3363 0.3363 0.3138 0.3138 0.3014 0.2916 0.2326 0.2355 0.2824 0.2691 0.2581 0.2465 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.08958324 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400574.13267151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25086775 PAW double counting = 61677.66963638 -60056.19188825 entropy T*S EENTRO = 0.00110409 eigenvalues EBANDS = -2489.95850133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74173975 eV energy without entropy = -417.74284385 energy(sigma->0) = -417.74210778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6290 total energy-change (2. order) :-0.1189843E-03 (-0.4290250E-06) number of electron 674.0000009 magnetization -0.0038480 augmentation part 200.1854788 magnetization -0.0072365 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.233200 electrons x Angstroem Tr[quadrupol] -14407.998675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001591 eV added-field ion interaction -14.562754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51770E-02 rms(broyden)= 0.51769E-02 rms(prec ) = 0.58800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1914 11.1979 9.2049 2.6865 2.2675 2.2675 2.3431 1.8571 1.3595 1.1280 1.0296 1.0296 0.8356 0.8356 0.6705 0.6705 0.7321 0.7321 0.6411 0.6411 0.0551 0.4562 0.4562 0.0807 0.3914 0.3662 0.1640 0.1713 0.1696 0.1676 0.3349 0.3125 0.3125 0.2344 0.2344 0.2991 0.2836 0.2736 0.2689 0.2453 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.08788024 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400574.07209962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25083354 PAW double counting = 61677.61861310 -60056.14122775 entropy T*S EENTRO = 0.00110209 eigenvalues EBANDS = -2490.01709021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74185874 eV energy without entropy = -417.74296083 energy(sigma->0) = -417.74222610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6365 total energy-change (2. order) :-0.1845262E-03 (-0.6778903E-06) number of electron 674.0000009 magnetization 0.0049273 augmentation part 200.1857317 magnetization 0.0036648 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.232606 electrons x Angstroem Tr[quadrupol] -14407.989637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001583 eV added-field ion interaction -14.525608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47597E-02 rms(broyden)= 0.47596E-02 rms(prec ) = 0.54657E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1881 11.1633 9.2802 2.5821 2.5821 2.2843 2.2843 1.7916 1.6115 1.3668 1.0499 1.0499 0.8313 0.8313 0.7976 0.6650 0.6650 0.7089 0.6551 0.6551 0.0455 0.0864 0.4558 0.4558 0.3918 0.1640 0.1715 0.1691 0.1677 0.3702 0.3655 0.3359 0.2342 0.2342 0.3096 0.3011 0.2446 0.2500 0.2900 0.2680 0.2738 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.12503460 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400573.79124063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25099290 PAW double counting = 61677.72311050 -60056.24604849 entropy T*S EENTRO = 0.00109303 eigenvalues EBANDS = -2490.33511505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74204326 eV energy without entropy = -417.74313629 energy(sigma->0) = -417.74240761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5964 total energy-change (2. order) :-0.2556142E-03 (-0.6600058E-06) number of electron 674.0000009 magnetization 0.0012066 augmentation part 200.1858325 magnetization -0.0016651 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.231443 electrons x Angstroem Tr[quadrupol] -14407.948529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001567 eV added-field ion interaction -15.143569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44377E-02 rms(broyden)= 0.44376E-02 rms(prec ) = 0.50472E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2036 11.4534 9.2480 2.8204 2.8204 2.3504 2.3504 1.8795 1.8795 1.3663 0.9943 0.9943 0.8459 0.8459 0.8719 0.6948 0.6948 0.7109 0.7109 0.6914 0.5767 0.0507 0.0790 0.4551 0.4551 0.3943 0.3660 0.1640 0.1703 0.1703 0.1676 0.3356 0.2263 0.3080 0.3025 0.2359 0.2908 0.2443 0.2500 0.2609 0.2762 0.2762 0.2704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.50708955 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400573.58676205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25189381 PAW double counting = 61677.83300295 -60056.35529967 entropy T*S EENTRO = 0.00109768 eigenvalues EBANDS = -2489.92345102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74229888 eV energy without entropy = -417.74339656 energy(sigma->0) = -417.74266477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5958 total energy-change (2. order) :-0.1217557E-03 (-0.7686558E-06) number of electron 674.0000009 magnetization -0.0007318 augmentation part 200.1862392 magnetization -0.0027401 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.230069 electrons x Angstroem Tr[quadrupol] -14407.935858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001549 eV added-field ion interaction -15.053672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40078E-02 rms(broyden)= 0.40077E-02 rms(prec ) = 0.45612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2162 11.5242 9.2513 3.4320 3.4320 2.1210 2.1210 2.0054 2.0054 1.3687 0.9968 0.9968 0.8605 0.8605 0.9036 0.7135 0.7135 0.7534 0.7117 0.7117 0.6205 0.0434 0.4744 0.4744 0.0862 0.4330 0.3905 0.3657 0.1640 0.1713 0.1682 0.1677 0.3351 0.2141 0.3042 0.3042 0.2878 0.2878 0.2356 0.2724 0.2672 0.2526 0.2439 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.59700489 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400573.17721922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25210316 PAW double counting = 61677.83381450 -60056.35580252 entropy T*S EENTRO = 0.00109749 eigenvalues EBANDS = -2490.42354881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74242063 eV energy without entropy = -417.74351813 energy(sigma->0) = -417.74278647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5912 total energy-change (2. order) :-0.5507432E-04 (-0.7176179E-06) number of electron 674.0000009 magnetization 0.0006804 augmentation part 200.1866609 magnetization -0.0007349 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.228747 electrons x Angstroem Tr[quadrupol] -14407.959715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001531 eV added-field ion interaction -14.284657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35866E-02 rms(broyden)= 0.35865E-02 rms(prec ) = 0.40799E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2393 11.3364 9.6831 4.7493 3.2379 2.0810 2.0810 2.0226 2.0226 1.4467 1.2194 0.8871 0.8871 0.9322 0.9322 0.9537 0.7125 0.7125 0.6994 0.6994 0.6237 0.0425 0.5231 0.4815 0.0887 0.4188 0.4188 0.3832 0.3670 0.1640 0.1712 0.1688 0.1677 0.1945 0.3348 0.3093 0.2999 0.2867 0.2368 0.2504 0.2422 0.2477 0.2645 0.2755 0.2703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.36603737 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400572.80339287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25254846 PAW double counting = 61677.87693239 -60056.39904894 entropy T*S EENTRO = 0.00110151 eigenvalues EBANDS = -2491.56678350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74247571 eV energy without entropy = -417.74357722 energy(sigma->0) = -417.74284288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5653 total energy-change (2. order) :-0.2858511E-04 (-0.6498330E-06) number of electron 674.0000009 magnetization -0.0048615 augmentation part 200.1870901 magnetization -0.0063392 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.227188 electrons x Angstroem Tr[quadrupol] -14407.982114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001510 eV added-field ion interaction -13.509464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31502E-02 rms(broyden)= 0.31501E-02 rms(prec ) = 0.35827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2701 10.7837 8.8916 5.9185 2.9160 2.2867 1.9284 1.7625 1.7625 1.2822 1.1746 1.1746 0.9283 0.6305 0.6305 0.6987 0.6987 0.6427 0.6427 0.5877 0.0348 0.4952 0.0883 0.4190 0.3967 0.3614 0.1640 0.1724 0.1677 0.1873 0.3275 0.3108 0.2997 0.2737 0.2737 0.2670 0.2331 0.2505 0.2505 0.2429 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.14125105 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400572.39831641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25307072 PAW double counting = 61677.96104672 -60056.48349310 entropy T*S EENTRO = 0.00109486 eigenvalues EBANDS = -2492.74728802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74250429 eV energy without entropy = -417.74359916 energy(sigma->0) = -417.74286925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6413 total energy-change (2. order) : 0.7282150E-04 (-0.9374436E-06) number of electron 674.0000009 magnetization -0.0060771 augmentation part 200.1877367 magnetization -0.0060104 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.225306 electrons x Angstroem Tr[quadrupol] -14407.998619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001485 eV added-field ion interaction -12.725327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26020E-02 rms(broyden)= 0.26018E-02 rms(prec ) = 0.29660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 10.9191 8.8840 6.6968 2.9602 2.2858 1.9501 1.7881 1.7881 1.2894 1.1766 1.1766 0.9378 0.6445 0.6445 0.7365 0.7365 0.6647 0.6233 0.6233 0.0363 0.5012 0.0971 0.4190 0.3987 0.3656 0.1640 0.1677 0.1724 0.1797 0.3290 0.3290 0.2133 0.3111 0.2997 0.2795 0.2743 0.2702 0.2383 0.2444 0.2504 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.92541314 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400571.82815134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25334282 PAW double counting = 61678.03191115 -60056.55499417 entropy T*S EENTRO = 0.00110241 eigenvalues EBANDS = -2494.10118534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74243147 eV energy without entropy = -417.74353388 energy(sigma->0) = -417.74279894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4646 total energy-change (2. order) :-0.4736969E-05 (-0.3214971E-06) number of electron 674.0000009 magnetization -0.0060771 augmentation part 200.1877367 magnetization -0.0060104 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.224111 electrons x Angstroem Tr[quadrupol] -14408.021408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001469 eV added-field ion interaction -11.989136 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.66162053 Ewald energy TEWEN = 350629.57949656 -Hartree energ DENC = -400571.48996424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25355780 PAW double counting = 61678.06030851 -60056.58341078 entropy T*S EENTRO = 0.00109684 eigenvalues EBANDS = -2495.17577474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74243621 eV energy without entropy = -417.74353305 energy(sigma->0) = -417.74280182 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.7799 2 -73.7761 3 -73.7865 4 -73.7698 5 -73.7818 6 -73.7578 7 -73.7766 8 -73.7772 9 -73.7626 10 -73.7739 11 -73.7736 12 -73.7781 13 -73.7623 14 -73.7698 15 -73.7749 16 -73.7615 17 -74.2942 18 -74.2896 19 -74.2990 20 -74.2868 21 -74.2893 22 -74.2908 23 -74.2875 24 -74.2712 25 -74.2957 26 -74.3011 27 -74.2841 28 -74.2749 29 -74.3059 30 -74.2982 31 -74.2668 32 -74.3028 33 -74.3003 34 -74.2702 35 -74.3139 36 -74.2900 37 -74.2775 38 -74.2890 39 -74.2869 40 -74.2845 41 -74.2880 42 -74.3028 43 -74.2968 44 -74.2840 45 -74.2818 46 -74.2906 47 -74.2914 48 -74.2797 49 -73.9163 50 -73.7455 51 -73.9651 52 -73.7573 53 -73.7752 54 -73.7916 55 -73.7786 56 -73.7998 57 -73.7576 58 -73.7729 59 -73.7856 60 -73.7824 61 -73.8079 62 -73.7627 63 -73.8076 64 -73.8010 65 -41.0813 66 -40.7139 67 -39.8403 68 -40.3497 69 -77.6106 70 -76.8098 71 -76.7284 72 -76.7078 73 -94.9696 E-fermi : -0.1252 XC(G=0): -5.1516 alpha+bet : -5.4016 Fermi energy: -0.1251576764 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4438 1.00000 2 -22.0866 1.00000 3 -21.2328 1.00000 4 -21.0776 1.00000 5 -10.6714 1.00000 6 -9.8451 1.00000 7 -9.7193 1.00000 8 -9.1559 1.00000 9 -8.3649 1.00000 10 -7.8897 1.00000 11 -7.8832 1.00000 12 -7.8801 1.00000 13 -7.8778 1.00000 14 -7.8748 1.00000 15 -7.8709 1.00000 16 -7.3325 1.00000 17 -7.2379 1.00000 18 -7.1970 1.00000 19 -6.9553 1.00000 20 -6.9516 1.00000 21 -6.9466 1.00000 22 -6.8245 1.00000 23 -6.8126 1.00000 24 -6.8057 1.00000 25 -6.8050 1.00000 26 -6.8031 1.00000 27 -6.7960 1.00000 28 -6.7900 1.00000 29 -6.7878 1.00000 30 -6.7852 1.00000 31 -6.7657 1.00000 32 -6.7354 1.00000 33 -6.6108 1.00000 34 -6.3479 1.00000 35 -6.3432 1.00000 36 -6.3390 1.00000 37 -6.0604 1.00000 38 -6.0511 1.00000 39 -6.0458 1.00000 40 -6.0454 1.00000 41 -6.0421 1.00000 42 -6.0387 1.00000 43 -6.0369 1.00000 44 -6.0365 1.00000 45 -6.0345 1.00000 46 -6.0323 1.00000 47 -6.0301 1.00000 48 -6.0296 1.00000 49 -6.0274 1.00000 50 -6.0262 1.00000 51 -6.0249 1.00000 52 -5.9487 1.00000 53 -5.9432 1.00000 54 -5.9423 1.00000 55 -5.8874 1.00000 56 -5.8856 1.00000 57 -5.8764 1.00000 58 -5.8697 1.00000 59 -5.8692 1.00000 60 -5.8656 1.00000 61 -5.7278 1.00000 62 -5.6994 1.00000 63 -5.6876 1.00000 64 -5.6854 1.00000 65 -5.6802 1.00000 66 -5.6798 1.00000 67 -5.5739 1.00000 68 -5.5587 1.00000 69 -5.5542 1.00000 70 -5.5531 1.00000 71 -5.5494 1.00000 72 -5.5487 1.00000 73 -5.4563 1.00000 74 -5.2153 1.00000 75 -5.2087 1.00000 76 -5.2069 1.00000 77 -5.2037 1.00000 78 -5.2020 1.00000 79 -5.2001 1.00000 80 -5.1272 1.00000 81 -5.1146 1.00000 82 -5.1120 1.00000 83 -5.0815 1.00000 84 -5.0457 1.00000 85 -5.0449 1.00000 86 -5.0430 1.00000 87 -5.0392 1.00000 88 -5.0106 1.00000 89 -5.0097 1.00000 90 -5.0075 1.00000 91 -5.0030 1.00000 92 -5.0004 1.00000 93 -4.9973 1.00000 94 -4.9934 1.00000 95 -4.7725 1.00000 96 -4.6252 1.00000 97 -4.5990 1.00000 98 -4.5965 1.00000 99 -4.5924 1.00000 100 -4.5857 1.00000 101 -4.5739 1.00000 102 -4.5516 1.00000 103 -4.5467 1.00000 104 -4.5452 1.00000 105 -4.5400 1.00000 106 -4.5372 1.00000 107 -4.5315 1.00000 108 -4.5292 1.00000 109 -4.5282 1.00000 110 -4.5265 1.00000 111 -4.5202 1.00000 112 -4.5137 1.00000 113 -4.4759 1.00000 114 -4.4079 1.00000 115 -4.4030 1.00000 116 -4.4003 1.00000 117 -4.3938 1.00000 118 -4.3927 1.00000 119 -4.3463 1.00000 120 -4.2488 1.00000 121 -4.1242 1.00000 122 -4.1205 1.00000 123 -4.1159 1.00000 124 -4.1087 1.00000 125 -4.1050 1.00000 126 -4.1012 1.00000 127 -4.0991 1.00000 128 -4.0951 1.00000 129 -4.0475 1.00000 130 -4.0304 1.00000 131 -4.0264 1.00000 132 -4.0188 1.00000 133 -3.9961 1.00000 134 -3.9820 1.00000 135 -3.9596 1.00000 136 -3.9529 1.00000 137 -3.9486 1.00000 138 -3.9443 1.00000 139 -3.9426 1.00000 140 -3.8809 1.00000 141 -3.8238 1.00000 142 -3.8157 1.00000 143 -3.8063 1.00000 144 -3.8052 1.00000 145 -3.8021 1.00000 146 -3.7889 1.00000 147 -3.7851 1.00000 148 -3.7833 1.00000 149 -3.7711 1.00000 150 -3.6733 1.00000 151 -3.6721 1.00000 152 -3.5829 1.00000 153 -3.5753 1.00000 154 -3.5747 1.00000 155 -3.5690 1.00000 156 -3.5614 1.00000 157 -3.5570 1.00000 158 -3.4808 1.00000 159 -3.4722 1.00000 160 -3.4680 1.00000 161 -3.4364 1.00000 162 -3.3385 1.00000 163 -3.3261 1.00000 164 -3.3236 1.00000 165 -3.3212 1.00000 166 -3.3195 1.00000 167 -3.3090 1.00000 168 -3.2488 1.00000 169 -3.2419 1.00000 170 -3.2255 1.00000 171 -3.2229 1.00000 172 -3.2126 1.00000 173 -3.2081 1.00000 174 -3.2043 1.00000 175 -3.2003 1.00000 176 -3.1624 1.00000 177 -3.1540 1.00000 178 -3.1417 1.00000 179 -3.1345 1.00000 180 -3.1284 1.00000 181 -3.1269 1.00000 182 -3.1241 1.00000 183 -3.1226 1.00000 184 -3.1204 1.00000 185 -3.1190 1.00000 186 -3.1152 1.00000 187 -3.1150 1.00000 188 -3.1108 1.00000 189 -3.1065 1.00000 190 -3.1033 1.00000 191 -3.1001 1.00000 192 -3.0970 1.00000 193 -3.0899 1.00000 194 -3.0893 1.00000 195 -3.0749 1.00000 196 -2.9951 1.00000 197 -2.9918 1.00000 198 -2.9878 1.00000 199 -2.9807 1.00000 200 -2.9798 1.00000 201 -2.9754 1.00000 202 -2.9456 1.00000 203 -2.9354 1.00000 204 -2.9272 1.00000 205 -2.9116 1.00000 206 -2.9046 1.00000 207 -2.8956 1.00000 208 -2.8581 1.00000 209 -2.8299 1.00000 210 -2.8280 1.00000 211 -2.8188 1.00000 212 -2.8065 1.00000 213 -2.8022 1.00000 214 -2.7952 1.00000 215 -2.7887 1.00000 216 -2.7816 1.00000 217 -2.6737 1.00000 218 -2.6152 1.00000 219 -2.4189 1.00000 220 -2.4155 1.00000 221 -2.4117 1.00000 222 -2.4094 1.00000 223 -2.4045 1.00000 224 -2.3996 1.00000 225 -2.3566 1.00000 226 -2.3528 1.00000 227 -2.3513 1.00000 228 -2.3475 1.00000 229 -2.3456 1.00000 230 -2.3398 1.00000 231 -2.2960 1.00000 232 -2.2900 1.00000 233 -2.2853 1.00000 234 -2.2335 1.00000 235 -2.2241 1.00000 236 -2.2085 1.00000 237 -2.1487 1.00000 238 -2.1468 1.00000 239 -2.1438 1.00000 240 -2.1375 1.00000 241 -2.1357 1.00000 242 -2.1222 1.00000 243 -2.0653 1.00000 244 -2.0626 1.00000 245 -2.0600 1.00000 246 -2.0563 1.00000 247 -2.0254 1.00000 248 -1.9556 1.00000 249 -1.7804 1.00000 250 -1.7723 1.00000 251 -1.7678 1.00000 252 -1.7504 1.00000 253 -1.7484 1.00000 254 -1.7434 1.00000 255 -1.7072 1.00000 256 -1.6988 1.00000 257 -1.6954 1.00000 258 -1.6802 1.00000 259 -1.6759 1.00000 260 -1.6736 1.00000 261 -1.6693 1.00000 262 -1.6641 1.00000 263 -1.6425 1.00000 264 -1.6409 1.00000 265 -1.6372 1.00000 266 -1.6335 1.00000 267 -1.6310 1.00000 268 -1.6241 1.00000 269 -1.4780 1.00000 270 -1.4720 1.00000 271 -1.4693 1.00000 272 -1.4543 1.00000 273 -1.4486 1.00000 274 -1.4451 1.00000 275 -1.4166 1.00000 276 -1.4118 1.00000 277 -1.3994 1.00000 278 -1.3937 1.00000 279 -1.3830 1.00000 280 -1.3640 1.00000 281 -1.3485 1.00000 282 -1.3418 1.00000 283 -1.3415 1.00000 284 -1.3343 1.00000 285 -1.3134 1.00000 286 -1.3068 1.00000 287 -1.2876 1.00000 288 -1.1993 1.00000 289 -1.1936 1.00000 290 -1.1824 1.00000 291 -1.1783 1.00000 292 -1.1771 1.00000 293 -1.1714 1.00000 294 -1.1626 1.00000 295 -1.0781 1.00000 296 -1.0720 1.00000 297 -1.0662 1.00000 298 -0.8956 1.00000 299 -0.8895 1.00000 300 -0.8494 1.00000 301 -0.6843 1.00000 302 -0.6759 1.00000 303 -0.6647 1.00000 304 -0.6571 1.00000 305 -0.6536 1.00000 306 -0.6515 1.00000 307 -0.6007 1.00000 308 -0.5969 1.00000 309 -0.5618 1.00000 310 -0.4721 1.00000 311 -0.4627 1.00000 312 -0.4608 1.00000 313 -0.4546 1.00000 314 -0.4297 1.00000 315 -0.3981 1.00000 316 -0.3483 1.00000 317 -0.3355 1.00000 318 -0.2937 1.00001 319 -0.2616 1.00039 320 -0.2589 1.00051 321 -0.2540 1.00081 322 -0.1530 0.89989 323 -0.1474 0.83774 324 -0.1030 0.16320 325 -0.0997 0.12545 326 -0.0905 0.04249 327 -0.0859 0.01368 328 -0.0849 0.00861 329 -0.0808 -0.00916 330 -0.0797 -0.01279 331 -0.0767 -0.02151 332 -0.0752 -0.02505 333 -0.0742 -0.02699 334 -0.0665 -0.03500 335 -0.0536 -0.03058 336 -0.0214 -0.00623 337 -0.0198 -0.00556 338 -0.0179 -0.00486 339 0.1099 -0.00000 340 0.1278 -0.00000 341 0.1325 -0.00000 342 0.1383 -0.00000 343 0.1559 -0.00000 344 0.1588 -0.00000 345 0.1590 -0.00000 346 0.1673 -0.00000 347 0.1730 -0.00000 348 0.1746 -0.00000 349 0.1760 -0.00000 350 0.1807 -0.00000 351 0.1836 -0.00000 352 0.2166 -0.00000 353 0.2855 -0.00000 354 0.4471 -0.00000 355 0.4540 -0.00000 356 0.4610 -0.00000 357 0.4875 -0.00000 358 0.4880 -0.00000 359 0.4894 -0.00000 360 0.5610 -0.00000 361 0.8182 -0.00000 362 0.8220 -0.00000 363 0.8383 -0.00000 364 0.8876 -0.00000 365 1.9399 0.00000 366 1.9422 0.00000 367 1.9449 0.00000 368 1.9464 0.00000 369 1.9472 0.00000 370 1.9481 0.00000 371 2.1914 0.00000 372 2.2090 0.00000 373 2.2322 0.00000 374 2.2442 0.00000 375 2.2580 0.00000 376 2.2711 0.00000 377 2.2744 0.00000 378 2.2815 0.00000 379 2.4114 0.00000 380 2.4632 0.00000 381 2.4697 0.00000 382 2.4754 0.00000 383 2.4800 0.00000 384 2.4935 0.00000 385 2.5213 0.00000 386 2.6085 0.00000 387 2.6159 0.00000 388 2.6355 0.00000 389 2.9496 0.00000 390 2.9528 0.00000 391 2.9646 0.00000 392 3.5443 0.00000 393 3.5693 0.00000 394 3.5793 0.00000 395 3.5895 0.00000 396 3.6283 0.00000 397 3.6716 0.00000 398 4.2278 0.00000 399 4.3829 0.00000 400 4.4264 0.00000 401 4.5364 0.00000 402 4.5577 0.00000 403 4.6443 0.00000 404 4.7727 0.00000 405 4.9296 0.00000 406 5.2578 0.00000 407 5.3302 0.00000 408 5.3617 0.00000 409 5.4169 0.00000 410 5.4355 0.00000 411 5.4520 0.00000 412 5.5016 0.00000 413 5.5229 0.00000 414 5.5634 0.00000 415 5.7451 0.00000 416 5.8594 0.00000 417 5.9280 0.00000 418 5.9355 0.00000 419 5.9578 0.00000 420 5.9718 0.00000 421 6.0478 0.00000 422 6.0929 0.00000 423 6.1241 0.00000 424 6.3177 0.00000 425 6.3384 0.00000 426 6.4323 0.00000 427 6.4426 0.00000 428 6.4688 0.00000 429 6.5368 0.00000 430 6.5986 0.00000 431 6.6972 0.00000 432 6.8093 0.00000 433 6.8821 0.00000 434 6.9113 0.00000 435 6.9294 0.00000 436 7.0041 0.00000 437 7.0840 0.00000 438 7.1172 0.00000 439 7.1654 0.00000 440 7.2255 0.00000 441 7.2541 0.00000 442 7.2801 0.00000 443 7.3062 0.00000 444 7.3361 0.00000 445 7.3774 0.00000 446 7.4258 0.00000 447 7.4842 0.00000 448 7.5352 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.4437 1.00000 2 -22.0865 1.00000 3 -21.2326 1.00000 4 -21.0776 1.00000 5 -10.6714 1.00000 6 -9.8447 1.00000 7 -9.4760 1.00000 8 -9.1558 1.00000 9 -8.7960 1.00000 10 -8.1876 1.00000 11 -8.1838 1.00000 12 -8.1249 1.00000 13 -7.4932 1.00000 14 -7.3230 1.00000 15 -7.2948 1.00000 16 -7.2829 1.00000 17 -7.1649 1.00000 18 -7.0085 1.00000 19 -6.9695 1.00000 20 -6.9608 1.00000 21 -6.9565 1.00000 22 -6.9547 1.00000 23 -6.7961 1.00000 24 -6.7795 1.00000 25 -6.7659 1.00000 26 -6.7434 1.00000 27 -6.7217 1.00000 28 -6.6352 1.00000 29 -6.6207 1.00000 30 -6.6143 1.00000 31 -6.5826 1.00000 32 -6.5538 1.00000 33 -6.5478 1.00000 34 -6.4566 1.00000 35 -6.4469 1.00000 36 -6.4195 1.00000 37 -6.3403 1.00000 38 -6.3359 1.00000 39 -6.3301 1.00000 40 -6.2321 1.00000 41 -6.2200 1.00000 42 -6.2178 1.00000 43 -6.1931 1.00000 44 -6.1903 1.00000 45 -6.0887 1.00000 46 -6.0814 1.00000 47 -6.0694 1.00000 48 -6.0348 1.00000 49 -5.9845 1.00000 50 -5.9801 1.00000 51 -5.9096 1.00000 52 -5.9074 1.00000 53 -5.8907 1.00000 54 -5.8813 1.00000 55 -5.8654 1.00000 56 -5.8625 1.00000 57 -5.8476 1.00000 58 -5.8369 1.00000 59 -5.8235 1.00000 60 -5.8212 1.00000 61 -5.8147 1.00000 62 -5.8096 1.00000 63 -5.8012 1.00000 64 -5.7986 1.00000 65 -5.7314 1.00000 66 -5.7268 1.00000 67 -5.6594 1.00000 68 -5.6460 1.00000 69 -5.6001 1.00000 70 -5.5887 1.00000 71 -5.5550 1.00000 72 -5.5124 1.00000 73 -5.4775 1.00000 74 -5.4643 1.00000 75 -5.4616 1.00000 76 -5.3937 1.00000 77 -5.3907 1.00000 78 -5.3760 1.00000 79 -5.2741 1.00000 80 -5.2695 1.00000 81 -5.1646 1.00000 82 -5.1550 1.00000 83 -5.0943 1.00000 84 -5.0877 1.00000 85 -5.0568 1.00000 86 -5.0434 1.00000 87 -5.0316 1.00000 88 -4.9517 1.00000 89 -4.9427 1.00000 90 -4.9266 1.00000 91 -4.9160 1.00000 92 -4.8948 1.00000 93 -4.8716 1.00000 94 -4.8607 1.00000 95 -4.8505 1.00000 96 -4.8155 1.00000 97 -4.7720 1.00000 98 -4.7497 1.00000 99 -4.7352 1.00000 100 -4.6921 1.00000 101 -4.6794 1.00000 102 -4.6477 1.00000 103 -4.6420 1.00000 104 -4.6150 1.00000 105 -4.6071 1.00000 106 -4.5818 1.00000 107 -4.5640 1.00000 108 -4.5501 1.00000 109 -4.4979 1.00000 110 -4.4814 1.00000 111 -4.4632 1.00000 112 -4.4468 1.00000 113 -4.4263 1.00000 114 -4.4201 1.00000 115 -4.3760 1.00000 116 -4.3669 1.00000 117 -4.3276 1.00000 118 -4.2828 1.00000 119 -4.2338 1.00000 120 -4.2306 1.00000 121 -4.1972 1.00000 122 -4.1913 1.00000 123 -4.1466 1.00000 124 -4.1180 1.00000 125 -4.1122 1.00000 126 -4.0435 1.00000 127 -4.0340 1.00000 128 -4.0328 1.00000 129 -4.0236 1.00000 130 -4.0114 1.00000 131 -3.9972 1.00000 132 -3.9574 1.00000 133 -3.9293 1.00000 134 -3.9248 1.00000 135 -3.9217 1.00000 136 -3.9168 1.00000 137 -3.8911 1.00000 138 -3.8764 1.00000 139 -3.8615 1.00000 140 -3.8471 1.00000 141 -3.8240 1.00000 142 -3.8141 1.00000 143 -3.7974 1.00000 144 -3.7918 1.00000 145 -3.7546 1.00000 146 -3.7514 1.00000 147 -3.7110 1.00000 148 -3.6464 1.00000 149 -3.6331 1.00000 150 -3.6248 1.00000 151 -3.6156 1.00000 152 -3.6070 1.00000 153 -3.6016 1.00000 154 -3.5864 1.00000 155 -3.5484 1.00000 156 -3.5321 1.00000 157 -3.5202 1.00000 158 -3.4978 1.00000 159 -3.4925 1.00000 160 -3.4656 1.00000 161 -3.4544 1.00000 162 -3.4373 1.00000 163 -3.4221 1.00000 164 -3.4204 1.00000 165 -3.4125 1.00000 166 -3.4074 1.00000 167 -3.3960 1.00000 168 -3.3896 1.00000 169 -3.3663 1.00000 170 -3.3542 1.00000 171 -3.3520 1.00000 172 -3.3036 1.00000 173 -3.2978 1.00000 174 -3.2938 1.00000 175 -3.2751 1.00000 176 -3.2544 1.00000 177 -3.2496 1.00000 178 -3.2392 1.00000 179 -3.2258 1.00000 180 -3.2132 1.00000 181 -3.2119 1.00000 182 -3.1985 1.00000 183 -3.1667 1.00000 184 -3.1406 1.00000 185 -3.1326 1.00000 186 -3.1186 1.00000 187 -3.0993 1.00000 188 -3.0902 1.00000 189 -3.0773 1.00000 190 -3.0741 1.00000 191 -3.0644 1.00000 192 -3.0544 1.00000 193 -3.0487 1.00000 194 -3.0453 1.00000 195 -3.0282 1.00000 196 -3.0203 1.00000 197 -3.0138 1.00000 198 -3.0062 1.00000 199 -2.9594 1.00000 200 -2.9507 1.00000 201 -2.8732 1.00000 202 -2.8602 1.00000 203 -2.8240 1.00000 204 -2.7812 1.00000 205 -2.7722 1.00000 206 -2.7514 1.00000 207 -2.7488 1.00000 208 -2.7352 1.00000 209 -2.7125 1.00000 210 -2.6526 1.00000 211 -2.6503 1.00000 212 -2.6353 1.00000 213 -2.6279 1.00000 214 -2.6230 1.00000 215 -2.6035 1.00000 216 -2.4857 1.00000 217 -2.4720 1.00000 218 -2.4651 1.00000 219 -2.4581 1.00000 220 -2.4344 1.00000 221 -2.4198 1.00000 222 -2.3138 1.00000 223 -2.3054 1.00000 224 -2.3014 1.00000 225 -2.2915 1.00000 226 -2.2895 1.00000 227 -2.2847 1.00000 228 -2.2794 1.00000 229 -2.2764 1.00000 230 -2.2599 1.00000 231 -2.2567 1.00000 232 -2.2487 1.00000 233 -2.2150 1.00000 234 -2.1986 1.00000 235 -2.1882 1.00000 236 -2.1755 1.00000 237 -2.1699 1.00000 238 -2.0969 1.00000 239 -2.0924 1.00000 240 -2.0790 1.00000 241 -2.0706 1.00000 242 -2.0395 1.00000 243 -2.0240 1.00000 244 -2.0005 1.00000 245 -1.9594 1.00000 246 -1.9099 1.00000 247 -1.8866 1.00000 248 -1.8715 1.00000 249 -1.8450 1.00000 250 -1.8377 1.00000 251 -1.8141 1.00000 252 -1.8083 1.00000 253 -1.7374 1.00000 254 -1.7179 1.00000 255 -1.7061 1.00000 256 -1.6875 1.00000 257 -1.6319 1.00000 258 -1.6218 1.00000 259 -1.5485 1.00000 260 -1.5248 1.00000 261 -1.5213 1.00000 262 -1.5054 1.00000 263 -1.4962 1.00000 264 -1.4857 1.00000 265 -1.4793 1.00000 266 -1.4393 1.00000 267 -1.4282 1.00000 268 -1.3504 1.00000 269 -1.3391 1.00000 270 -1.3182 1.00000 271 -1.3165 1.00000 272 -1.3063 1.00000 273 -1.2904 1.00000 274 -1.2658 1.00000 275 -1.2519 1.00000 276 -1.2392 1.00000 277 -1.2297 1.00000 278 -1.2250 1.00000 279 -1.2199 1.00000 280 -1.2156 1.00000 281 -1.1904 1.00000 282 -1.1804 1.00000 283 -1.1683 1.00000 284 -1.1484 1.00000 285 -1.1259 1.00000 286 -1.1174 1.00000 287 -1.0997 1.00000 288 -1.0711 1.00000 289 -1.0562 1.00000 290 -1.0238 1.00000 291 -1.0163 1.00000 292 -0.9767 1.00000 293 -0.9622 1.00000 294 -0.9603 1.00000 295 -0.9556 1.00000 296 -0.9425 1.00000 297 -0.9085 1.00000 298 -0.8059 1.00000 299 -0.7928 1.00000 300 -0.7632 1.00000 301 -0.7507 1.00000 302 -0.7393 1.00000 303 -0.7329 1.00000 304 -0.7183 1.00000 305 -0.6884 1.00000 306 -0.6721 1.00000 307 -0.6320 1.00000 308 -0.6200 1.00000 309 -0.6046 1.00000 310 -0.5698 1.00000 311 -0.5561 1.00000 312 -0.5503 1.00000 313 -0.5391 1.00000 314 -0.5034 1.00000 315 -0.4883 1.00000 316 -0.4857 1.00000 317 -0.4465 1.00000 318 -0.4395 1.00000 319 -0.4317 1.00000 320 -0.4063 1.00000 321 -0.3785 1.00000 322 -0.3698 1.00000 323 -0.3356 1.00000 324 -0.3298 1.00000 325 -0.3147 1.00000 326 -0.3082 1.00000 327 -0.3036 1.00000 328 -0.2915 1.00001 329 -0.2880 1.00002 330 -0.2573 1.00060 331 -0.2542 1.00080 332 -0.2470 1.00152 333 -0.2408 1.00257 334 -0.2324 1.00486 335 -0.2275 1.00684 336 -0.1883 1.03525 337 -0.1419 0.76657 338 -0.1173 0.36894 339 -0.1113 0.27491 340 -0.1022 0.15328 341 -0.0607 -0.03489 342 -0.0512 -0.02859 343 -0.0466 -0.02439 344 -0.0444 -0.02241 345 -0.0383 -0.01693 346 -0.0335 -0.01316 347 -0.0096 -0.00259 348 -0.0072 -0.00212 349 0.1116 -0.00000 350 0.1441 -0.00000 351 0.1481 -0.00000 352 0.1827 -0.00000 353 0.1885 -0.00000 354 0.2109 -0.00000 355 0.2169 -0.00000 356 0.2224 -0.00000 357 0.4142 -0.00000 358 0.5306 -0.00000 359 0.5519 -0.00000 360 0.5546 -0.00000 361 0.6475 -0.00000 362 0.6885 -0.00000 363 0.7294 -0.00000 364 0.7364 -0.00000 365 0.7833 -0.00000 366 0.8904 -0.00000 367 1.3576 0.00000 368 1.4872 0.00000 369 1.4939 0.00000 370 1.5589 0.00000 371 1.6544 0.00000 372 1.7567 0.00000 373 1.8017 0.00000 374 1.8607 0.00000 375 1.8625 0.00000 376 1.9451 0.00000 377 2.0464 0.00000 378 2.1816 0.00000 379 2.1923 0.00000 380 2.3643 0.00000 381 2.3737 0.00000 382 2.8161 0.00000 383 2.8498 0.00000 384 2.8691 0.00000 385 2.8978 0.00000 386 3.0425 0.00000 387 3.1501 0.00000 388 3.4057 0.00000 389 3.4079 0.00000 390 3.4357 0.00000 391 3.4574 0.00000 392 3.8368 0.00000 393 3.8792 0.00000 394 3.9650 0.00000 395 4.0429 0.00000 396 4.1153 0.00000 397 4.1775 0.00000 398 4.2036 0.00000 399 4.3261 0.00000 400 4.3447 0.00000 401 4.6897 0.00000 402 4.8842 0.00000 403 5.0711 0.00000 404 5.1366 0.00000 405 5.1399 0.00000 406 5.2386 0.00000 407 5.3245 0.00000 408 5.3549 0.00000 409 5.4443 0.00000 410 5.4704 0.00000 411 5.5387 0.00000 412 5.5997 0.00000 413 5.6343 0.00000 414 5.7350 0.00000 415 5.8264 0.00000 416 5.8428 0.00000 417 5.9118 0.00000 418 5.9362 0.00000 419 6.0103 0.00000 420 6.0322 0.00000 421 6.0566 0.00000 422 6.0715 0.00000 423 6.0782 0.00000 424 6.0902 0.00000 425 6.1353 0.00000 426 6.1917 0.00000 427 6.2125 0.00000 428 6.2436 0.00000 429 6.3415 0.00000 430 6.4757 0.00000 431 6.5423 0.00000 432 6.5681 0.00000 433 6.6018 0.00000 434 6.7359 0.00000 435 6.7869 0.00000 436 6.8255 0.00000 437 6.8490 0.00000 438 6.8587 0.00000 439 6.8805 0.00000 440 6.9116 0.00000 441 6.9260 0.00000 442 6.9497 0.00000 443 6.9817 0.00000 444 7.0252 0.00000 445 7.0621 0.00000 446 7.1399 0.00000 447 7.2819 0.00000 448 7.3095 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.4436 1.00000 2 -22.0865 1.00000 3 -21.2327 1.00000 4 -21.0776 1.00000 5 -10.6713 1.00000 6 -9.8447 1.00000 7 -9.4759 1.00000 8 -9.1557 1.00000 9 -8.7963 1.00000 10 -8.1878 1.00000 11 -8.1832 1.00000 12 -8.1249 1.00000 13 -7.4924 1.00000 14 -7.3251 1.00000 15 -7.2934 1.00000 16 -7.2832 1.00000 17 -7.1673 1.00000 18 -7.0083 1.00000 19 -6.9700 1.00000 20 -6.9634 1.00000 21 -6.9572 1.00000 22 -6.9534 1.00000 23 -6.7850 1.00000 24 -6.7795 1.00000 25 -6.7669 1.00000 26 -6.7472 1.00000 27 -6.7219 1.00000 28 -6.6334 1.00000 29 -6.6185 1.00000 30 -6.6157 1.00000 31 -6.5785 1.00000 32 -6.5535 1.00000 33 -6.5493 1.00000 34 -6.4578 1.00000 35 -6.4499 1.00000 36 -6.4232 1.00000 37 -6.3407 1.00000 38 -6.3383 1.00000 39 -6.3324 1.00000 40 -6.2335 1.00000 41 -6.2213 1.00000 42 -6.2153 1.00000 43 -6.1935 1.00000 44 -6.1877 1.00000 45 -6.0890 1.00000 46 -6.0821 1.00000 47 -6.0703 1.00000 48 -6.0338 1.00000 49 -5.9803 1.00000 50 -5.9785 1.00000 51 -5.9147 1.00000 52 -5.9059 1.00000 53 -5.8874 1.00000 54 -5.8822 1.00000 55 -5.8660 1.00000 56 -5.8615 1.00000 57 -5.8494 1.00000 58 -5.8372 1.00000 59 -5.8202 1.00000 60 -5.8170 1.00000 61 -5.8119 1.00000 62 -5.8103 1.00000 63 -5.8031 1.00000 64 -5.7986 1.00000 65 -5.7338 1.00000 66 -5.7255 1.00000 67 -5.6596 1.00000 68 -5.6470 1.00000 69 -5.6039 1.00000 70 -5.5856 1.00000 71 -5.5547 1.00000 72 -5.5173 1.00000 73 -5.4764 1.00000 74 -5.4624 1.00000 75 -5.4609 1.00000 76 -5.3938 1.00000 77 -5.3902 1.00000 78 -5.3755 1.00000 79 -5.2756 1.00000 80 -5.2724 1.00000 81 -5.1622 1.00000 82 -5.1592 1.00000 83 -5.0941 1.00000 84 -5.0851 1.00000 85 -5.0500 1.00000 86 -5.0414 1.00000 87 -5.0375 1.00000 88 -4.9564 1.00000 89 -4.9454 1.00000 90 -4.9283 1.00000 91 -4.9169 1.00000 92 -4.8854 1.00000 93 -4.8717 1.00000 94 -4.8534 1.00000 95 -4.8466 1.00000 96 -4.8312 1.00000 97 -4.7707 1.00000 98 -4.7525 1.00000 99 -4.7257 1.00000 100 -4.6933 1.00000 101 -4.6767 1.00000 102 -4.6470 1.00000 103 -4.6450 1.00000 104 -4.6155 1.00000 105 -4.6111 1.00000 106 -4.5857 1.00000 107 -4.5762 1.00000 108 -4.5411 1.00000 109 -4.4936 1.00000 110 -4.4857 1.00000 111 -4.4644 1.00000 112 -4.4530 1.00000 113 -4.4294 1.00000 114 -4.4179 1.00000 115 -4.3725 1.00000 116 -4.3643 1.00000 117 -4.3247 1.00000 118 -4.2732 1.00000 119 -4.2344 1.00000 120 -4.2294 1.00000 121 -4.2076 1.00000 122 -4.1871 1.00000 123 -4.1612 1.00000 124 -4.1173 1.00000 125 -4.0936 1.00000 126 -4.0445 1.00000 127 -4.0342 1.00000 128 -4.0290 1.00000 129 -4.0186 1.00000 130 -3.9988 1.00000 131 -3.9943 1.00000 132 -3.9726 1.00000 133 -3.9324 1.00000 134 -3.9234 1.00000 135 -3.9215 1.00000 136 -3.9173 1.00000 137 -3.9022 1.00000 138 -3.8735 1.00000 139 -3.8591 1.00000 140 -3.8470 1.00000 141 -3.8271 1.00000 142 -3.8104 1.00000 143 -3.7991 1.00000 144 -3.7832 1.00000 145 -3.7509 1.00000 146 -3.7298 1.00000 147 -3.7232 1.00000 148 -3.6422 1.00000 149 -3.6319 1.00000 150 -3.6233 1.00000 151 -3.6156 1.00000 152 -3.6067 1.00000 153 -3.6029 1.00000 154 -3.5855 1.00000 155 -3.5472 1.00000 156 -3.5333 1.00000 157 -3.5210 1.00000 158 -3.4976 1.00000 159 -3.4938 1.00000 160 -3.4625 1.00000 161 -3.4583 1.00000 162 -3.4370 1.00000 163 -3.4282 1.00000 164 -3.4191 1.00000 165 -3.4157 1.00000 166 -3.4082 1.00000 167 -3.3989 1.00000 168 -3.3874 1.00000 169 -3.3713 1.00000 170 -3.3632 1.00000 171 -3.3530 1.00000 172 -3.3055 1.00000 173 -3.2971 1.00000 174 -3.2822 1.00000 175 -3.2722 1.00000 176 -3.2675 1.00000 177 -3.2503 1.00000 178 -3.2384 1.00000 179 -3.2334 1.00000 180 -3.2179 1.00000 181 -3.2104 1.00000 182 -3.2061 1.00000 183 -3.1581 1.00000 184 -3.1458 1.00000 185 -3.1337 1.00000 186 -3.1138 1.00000 187 -3.1091 1.00000 188 -3.0909 1.00000 189 -3.0762 1.00000 190 -3.0717 1.00000 191 -3.0584 1.00000 192 -3.0551 1.00000 193 -3.0474 1.00000 194 -3.0409 1.00000 195 -3.0267 1.00000 196 -3.0217 1.00000 197 -3.0174 1.00000 198 -3.0037 1.00000 199 -2.9635 1.00000 200 -2.9502 1.00000 201 -2.8689 1.00000 202 -2.8519 1.00000 203 -2.8432 1.00000 204 -2.7790 1.00000 205 -2.7651 1.00000 206 -2.7580 1.00000 207 -2.7426 1.00000 208 -2.7417 1.00000 209 -2.7034 1.00000 210 -2.6610 1.00000 211 -2.6487 1.00000 212 -2.6296 1.00000 213 -2.6262 1.00000 214 -2.6153 1.00000 215 -2.5993 1.00000 216 -2.4823 1.00000 217 -2.4743 1.00000 218 -2.4650 1.00000 219 -2.4610 1.00000 220 -2.4443 1.00000 221 -2.4244 1.00000 222 -2.3111 1.00000 223 -2.3069 1.00000 224 -2.3012 1.00000 225 -2.2956 1.00000 226 -2.2908 1.00000 227 -2.2883 1.00000 228 -2.2808 1.00000 229 -2.2755 1.00000 230 -2.2648 1.00000 231 -2.2563 1.00000 232 -2.2441 1.00000 233 -2.2157 1.00000 234 -2.1979 1.00000 235 -2.1836 1.00000 236 -2.1751 1.00000 237 -2.1682 1.00000 238 -2.0958 1.00000 239 -2.0874 1.00000 240 -2.0817 1.00000 241 -2.0775 1.00000 242 -2.0353 1.00000 243 -2.0207 1.00000 244 -1.9985 1.00000 245 -1.9490 1.00000 246 -1.9122 1.00000 247 -1.8849 1.00000 248 -1.8815 1.00000 249 -1.8444 1.00000 250 -1.8331 1.00000 251 -1.8141 1.00000 252 -1.8077 1.00000 253 -1.7326 1.00000 254 -1.7269 1.00000 255 -1.7067 1.00000 256 -1.6910 1.00000 257 -1.6278 1.00000 258 -1.6244 1.00000 259 -1.5433 1.00000 260 -1.5302 1.00000 261 -1.5221 1.00000 262 -1.5033 1.00000 263 -1.4916 1.00000 264 -1.4832 1.00000 265 -1.4791 1.00000 266 -1.4417 1.00000 267 -1.4291 1.00000 268 -1.3511 1.00000 269 -1.3363 1.00000 270 -1.3194 1.00000 271 -1.3131 1.00000 272 -1.3052 1.00000 273 -1.2939 1.00000 274 -1.2631 1.00000 275 -1.2592 1.00000 276 -1.2426 1.00000 277 -1.2357 1.00000 278 -1.2263 1.00000 279 -1.2206 1.00000 280 -1.2141 1.00000 281 -1.1903 1.00000 282 -1.1823 1.00000 283 -1.1693 1.00000 284 -1.1499 1.00000 285 -1.1260 1.00000 286 -1.1164 1.00000 287 -1.1010 1.00000 288 -1.0717 1.00000 289 -1.0467 1.00000 290 -1.0222 1.00000 291 -1.0173 1.00000 292 -0.9764 1.00000 293 -0.9625 1.00000 294 -0.9598 1.00000 295 -0.9550 1.00000 296 -0.9423 1.00000 297 -0.9160 1.00000 298 -0.8078 1.00000 299 -0.7932 1.00000 300 -0.7629 1.00000 301 -0.7503 1.00000 302 -0.7368 1.00000 303 -0.7339 1.00000 304 -0.7151 1.00000 305 -0.6898 1.00000 306 -0.6670 1.00000 307 -0.6354 1.00000 308 -0.6219 1.00000 309 -0.6034 1.00000 310 -0.5690 1.00000 311 -0.5542 1.00000 312 -0.5504 1.00000 313 -0.5375 1.00000 314 -0.5038 1.00000 315 -0.4872 1.00000 316 -0.4828 1.00000 317 -0.4460 1.00000 318 -0.4386 1.00000 319 -0.4317 1.00000 320 -0.4085 1.00000 321 -0.3756 1.00000 322 -0.3714 1.00000 323 -0.3407 1.00000 324 -0.3322 1.00000 325 -0.3121 1.00000 326 -0.3097 1.00000 327 -0.2997 1.00000 328 -0.2918 1.00001 329 -0.2891 1.00002 330 -0.2580 1.00056 331 -0.2530 1.00090 332 -0.2453 1.00177 333 -0.2438 1.00200 334 -0.2310 1.00539 335 -0.2240 1.00860 336 -0.1816 1.03382 337 -0.1401 0.74010 338 -0.1145 0.32461 339 -0.1101 0.25814 340 -0.1006 0.13455 341 -0.0595 -0.03438 342 -0.0516 -0.02888 343 -0.0473 -0.02506 344 -0.0435 -0.02154 345 -0.0391 -0.01761 346 -0.0362 -0.01526 347 -0.0102 -0.00270 348 -0.0071 -0.00211 349 0.1095 -0.00000 350 0.1386 -0.00000 351 0.1484 -0.00000 352 0.1825 -0.00000 353 0.1876 -0.00000 354 0.2111 -0.00000 355 0.2170 -0.00000 356 0.2229 -0.00000 357 0.4150 -0.00000 358 0.5307 -0.00000 359 0.5515 -0.00000 360 0.5538 -0.00000 361 0.6485 -0.00000 362 0.6878 -0.00000 363 0.7295 -0.00000 364 0.7391 -0.00000 365 0.7916 -0.00000 366 0.8873 -0.00000 367 1.3547 0.00000 368 1.4863 0.00000 369 1.4937 0.00000 370 1.5620 0.00000 371 1.6530 0.00000 372 1.7569 0.00000 373 1.7997 0.00000 374 1.8602 0.00000 375 1.8623 0.00000 376 1.9444 0.00000 377 2.0532 0.00000 378 2.1825 0.00000 379 2.1884 0.00000 380 2.3639 0.00000 381 2.3700 0.00000 382 2.8171 0.00000 383 2.8507 0.00000 384 2.8654 0.00000 385 2.8999 0.00000 386 3.0430 0.00000 387 3.1394 0.00000 388 3.4066 0.00000 389 3.4080 0.00000 390 3.4361 0.00000 391 3.4515 0.00000 392 3.8365 0.00000 393 3.8711 0.00000 394 3.9978 0.00000 395 4.0312 0.00000 396 4.1078 0.00000 397 4.1764 0.00000 398 4.2118 0.00000 399 4.3276 0.00000 400 4.3460 0.00000 401 4.6643 0.00000 402 4.8798 0.00000 403 5.1052 0.00000 404 5.1379 0.00000 405 5.1433 0.00000 406 5.2544 0.00000 407 5.3345 0.00000 408 5.3710 0.00000 409 5.4413 0.00000 410 5.4939 0.00000 411 5.5453 0.00000 412 5.6029 0.00000 413 5.6297 0.00000 414 5.7568 0.00000 415 5.7932 0.00000 416 5.8213 0.00000 417 5.8647 0.00000 418 5.9391 0.00000 419 5.9733 0.00000 420 6.0173 0.00000 421 6.0550 0.00000 422 6.0706 0.00000 423 6.0773 0.00000 424 6.0901 0.00000 425 6.1087 0.00000 426 6.1454 0.00000 427 6.1955 0.00000 428 6.2601 0.00000 429 6.3698 0.00000 430 6.5065 0.00000 431 6.5338 0.00000 432 6.5576 0.00000 433 6.6372 0.00000 434 6.6877 0.00000 435 6.7859 0.00000 436 6.8198 0.00000 437 6.8431 0.00000 438 6.8661 0.00000 439 6.8845 0.00000 440 6.9285 0.00000 441 6.9531 0.00000 442 6.9733 0.00000 443 7.0107 0.00000 444 7.0595 0.00000 445 7.0729 0.00000 446 7.1432 0.00000 447 7.2565 0.00000 448 7.2886 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.4437 1.00000 2 -22.0864 1.00000 3 -21.2327 1.00000 4 -21.0777 1.00000 5 -10.6713 1.00000 6 -9.8448 1.00000 7 -9.4760 1.00000 8 -9.1560 1.00000 9 -8.7963 1.00000 10 -8.1857 1.00000 11 -8.1843 1.00000 12 -8.1249 1.00000 13 -7.4940 1.00000 14 -7.3205 1.00000 15 -7.2948 1.00000 16 -7.2831 1.00000 17 -7.1673 1.00000 18 -7.0074 1.00000 19 -6.9696 1.00000 20 -6.9630 1.00000 21 -6.9575 1.00000 22 -6.9540 1.00000 23 -6.7974 1.00000 24 -6.7762 1.00000 25 -6.7661 1.00000 26 -6.7447 1.00000 27 -6.7219 1.00000 28 -6.6377 1.00000 29 -6.6205 1.00000 30 -6.6151 1.00000 31 -6.5782 1.00000 32 -6.5522 1.00000 33 -6.5461 1.00000 34 -6.4560 1.00000 35 -6.4544 1.00000 36 -6.4191 1.00000 37 -6.3384 1.00000 38 -6.3351 1.00000 39 -6.3321 1.00000 40 -6.2302 1.00000 41 -6.2229 1.00000 42 -6.2169 1.00000 43 -6.1942 1.00000 44 -6.1920 1.00000 45 -6.0867 1.00000 46 -6.0849 1.00000 47 -6.0680 1.00000 48 -6.0320 1.00000 49 -5.9831 1.00000 50 -5.9796 1.00000 51 -5.9058 1.00000 52 -5.9029 1.00000 53 -5.8903 1.00000 54 -5.8809 1.00000 55 -5.8654 1.00000 56 -5.8636 1.00000 57 -5.8419 1.00000 58 -5.8379 1.00000 59 -5.8283 1.00000 60 -5.8183 1.00000 61 -5.8134 1.00000 62 -5.8085 1.00000 63 -5.8020 1.00000 64 -5.7981 1.00000 65 -5.7304 1.00000 66 -5.7278 1.00000 67 -5.6610 1.00000 68 -5.6465 1.00000 69 -5.6072 1.00000 70 -5.5896 1.00000 71 -5.5581 1.00000 72 -5.5054 1.00000 73 -5.4782 1.00000 74 -5.4643 1.00000 75 -5.4614 1.00000 76 -5.3949 1.00000 77 -5.3893 1.00000 78 -5.3776 1.00000 79 -5.2728 1.00000 80 -5.2703 1.00000 81 -5.1625 1.00000 82 -5.1584 1.00000 83 -5.1027 1.00000 84 -5.0877 1.00000 85 -5.0527 1.00000 86 -5.0424 1.00000 87 -5.0332 1.00000 88 -4.9582 1.00000 89 -4.9441 1.00000 90 -4.9325 1.00000 91 -4.9152 1.00000 92 -4.8839 1.00000 93 -4.8742 1.00000 94 -4.8552 1.00000 95 -4.8486 1.00000 96 -4.8169 1.00000 97 -4.7878 1.00000 98 -4.7479 1.00000 99 -4.7290 1.00000 100 -4.6932 1.00000 101 -4.6658 1.00000 102 -4.6470 1.00000 103 -4.6368 1.00000 104 -4.6156 1.00000 105 -4.6088 1.00000 106 -4.5855 1.00000 107 -4.5642 1.00000 108 -4.5435 1.00000 109 -4.5008 1.00000 110 -4.4797 1.00000 111 -4.4738 1.00000 112 -4.4572 1.00000 113 -4.4295 1.00000 114 -4.4169 1.00000 115 -4.3761 1.00000 116 -4.3647 1.00000 117 -4.3217 1.00000 118 -4.2734 1.00000 119 -4.2368 1.00000 120 -4.2326 1.00000 121 -4.2061 1.00000 122 -4.1862 1.00000 123 -4.1569 1.00000 124 -4.1169 1.00000 125 -4.0932 1.00000 126 -4.0441 1.00000 127 -4.0304 1.00000 128 -4.0278 1.00000 129 -4.0196 1.00000 130 -3.9975 1.00000 131 -3.9922 1.00000 132 -3.9781 1.00000 133 -3.9333 1.00000 134 -3.9264 1.00000 135 -3.9216 1.00000 136 -3.9121 1.00000 137 -3.8957 1.00000 138 -3.8650 1.00000 139 -3.8566 1.00000 140 -3.8489 1.00000 141 -3.8249 1.00000 142 -3.8158 1.00000 143 -3.8018 1.00000 144 -3.7935 1.00000 145 -3.7594 1.00000 146 -3.7509 1.00000 147 -3.7189 1.00000 148 -3.6431 1.00000 149 -3.6314 1.00000 150 -3.6265 1.00000 151 -3.6145 1.00000 152 -3.6041 1.00000 153 -3.5976 1.00000 154 -3.5840 1.00000 155 -3.5403 1.00000 156 -3.5324 1.00000 157 -3.5173 1.00000 158 -3.5004 1.00000 159 -3.4977 1.00000 160 -3.4673 1.00000 161 -3.4512 1.00000 162 -3.4368 1.00000 163 -3.4289 1.00000 164 -3.4224 1.00000 165 -3.4172 1.00000 166 -3.4062 1.00000 167 -3.3992 1.00000 168 -3.3937 1.00000 169 -3.3769 1.00000 170 -3.3600 1.00000 171 -3.3540 1.00000 172 -3.3067 1.00000 173 -3.3019 1.00000 174 -3.2861 1.00000 175 -3.2675 1.00000 176 -3.2612 1.00000 177 -3.2512 1.00000 178 -3.2453 1.00000 179 -3.2323 1.00000 180 -3.2170 1.00000 181 -3.2093 1.00000 182 -3.2035 1.00000 183 -3.1613 1.00000 184 -3.1483 1.00000 185 -3.1344 1.00000 186 -3.1124 1.00000 187 -3.0981 1.00000 188 -3.0899 1.00000 189 -3.0783 1.00000 190 -3.0700 1.00000 191 -3.0630 1.00000 192 -3.0561 1.00000 193 -3.0428 1.00000 194 -3.0366 1.00000 195 -3.0211 1.00000 196 -3.0179 1.00000 197 -3.0151 1.00000 198 -2.9984 1.00000 199 -2.9768 1.00000 200 -2.9507 1.00000 201 -2.8638 1.00000 202 -2.8564 1.00000 203 -2.8361 1.00000 204 -2.7783 1.00000 205 -2.7724 1.00000 206 -2.7540 1.00000 207 -2.7437 1.00000 208 -2.7343 1.00000 209 -2.7182 1.00000 210 -2.6663 1.00000 211 -2.6491 1.00000 212 -2.6383 1.00000 213 -2.6279 1.00000 214 -2.6106 1.00000 215 -2.6054 1.00000 216 -2.4833 1.00000 217 -2.4752 1.00000 218 -2.4635 1.00000 219 -2.4606 1.00000 220 -2.4486 1.00000 221 -2.4103 1.00000 222 -2.3120 1.00000 223 -2.3044 1.00000 224 -2.2984 1.00000 225 -2.2934 1.00000 226 -2.2884 1.00000 227 -2.2857 1.00000 228 -2.2814 1.00000 229 -2.2759 1.00000 230 -2.2667 1.00000 231 -2.2569 1.00000 232 -2.2364 1.00000 233 -2.2149 1.00000 234 -2.1928 1.00000 235 -2.1896 1.00000 236 -2.1722 1.00000 237 -2.1668 1.00000 238 -2.0949 1.00000 239 -2.0910 1.00000 240 -2.0787 1.00000 241 -2.0747 1.00000 242 -2.0339 1.00000 243 -2.0193 1.00000 244 -2.0111 1.00000 245 -1.9454 1.00000 246 -1.9114 1.00000 247 -1.8847 1.00000 248 -1.8774 1.00000 249 -1.8392 1.00000 250 -1.8288 1.00000 251 -1.8234 1.00000 252 -1.8131 1.00000 253 -1.7335 1.00000 254 -1.7237 1.00000 255 -1.7026 1.00000 256 -1.6969 1.00000 257 -1.6284 1.00000 258 -1.6204 1.00000 259 -1.5513 1.00000 260 -1.5286 1.00000 261 -1.5252 1.00000 262 -1.5016 1.00000 263 -1.4958 1.00000 264 -1.4812 1.00000 265 -1.4785 1.00000 266 -1.4393 1.00000 267 -1.4280 1.00000 268 -1.3482 1.00000 269 -1.3374 1.00000 270 -1.3229 1.00000 271 -1.3146 1.00000 272 -1.3087 1.00000 273 -1.2946 1.00000 274 -1.2608 1.00000 275 -1.2545 1.00000 276 -1.2391 1.00000 277 -1.2286 1.00000 278 -1.2219 1.00000 279 -1.2180 1.00000 280 -1.2121 1.00000 281 -1.1874 1.00000 282 -1.1828 1.00000 283 -1.1721 1.00000 284 -1.1508 1.00000 285 -1.1258 1.00000 286 -1.1153 1.00000 287 -1.1011 1.00000 288 -1.0752 1.00000 289 -1.0628 1.00000 290 -1.0224 1.00000 291 -1.0182 1.00000 292 -0.9742 1.00000 293 -0.9622 1.00000 294 -0.9576 1.00000 295 -0.9541 1.00000 296 -0.9380 1.00000 297 -0.9147 1.00000 298 -0.8044 1.00000 299 -0.7927 1.00000 300 -0.7787 1.00000 301 -0.7484 1.00000 302 -0.7404 1.00000 303 -0.7340 1.00000 304 -0.6967 1.00000 305 -0.6882 1.00000 306 -0.6741 1.00000 307 -0.6322 1.00000 308 -0.6209 1.00000 309 -0.6034 1.00000 310 -0.5647 1.00000 311 -0.5552 1.00000 312 -0.5502 1.00000 313 -0.5403 1.00000 314 -0.5039 1.00000 315 -0.4902 1.00000 316 -0.4895 1.00000 317 -0.4434 1.00000 318 -0.4391 1.00000 319 -0.4337 1.00000 320 -0.4081 1.00000 321 -0.3770 1.00000 322 -0.3720 1.00000 323 -0.3395 1.00000 324 -0.3294 1.00000 325 -0.3194 1.00000 326 -0.3128 1.00000 327 -0.3004 1.00000 328 -0.2888 1.00002 329 -0.2867 1.00002 330 -0.2569 1.00062 331 -0.2534 1.00086 332 -0.2458 1.00170 333 -0.2422 1.00229 334 -0.2336 1.00446 335 -0.2216 1.01001 336 -0.1941 1.03254 337 -0.1392 0.72789 338 -0.1166 0.35716 339 -0.1082 0.23039 340 -0.0989 0.11657 341 -0.0576 -0.03338 342 -0.0488 -0.02642 343 -0.0426 -0.02071 344 -0.0408 -0.01909 345 -0.0367 -0.01565 346 -0.0332 -0.01299 347 -0.0100 -0.00266 348 -0.0064 -0.00198 349 0.1309 -0.00000 350 0.1431 -0.00000 351 0.1489 -0.00000 352 0.1744 -0.00000 353 0.1846 -0.00000 354 0.2045 -0.00000 355 0.2181 -0.00000 356 0.2222 -0.00000 357 0.4045 -0.00000 358 0.5371 -0.00000 359 0.5527 -0.00000 360 0.5537 -0.00000 361 0.6564 -0.00000 362 0.6748 -0.00000 363 0.7320 -0.00000 364 0.7364 -0.00000 365 0.7947 -0.00000 366 0.8686 -0.00000 367 1.3571 0.00000 368 1.4912 0.00000 369 1.4937 0.00000 370 1.5398 0.00000 371 1.6653 0.00000 372 1.7682 0.00000 373 1.8013 0.00000 374 1.8585 0.00000 375 1.8624 0.00000 376 1.9653 0.00000 377 2.0349 0.00000 378 2.1781 0.00000 379 2.1869 0.00000 380 2.3614 0.00000 381 2.3694 0.00000 382 2.8245 0.00000 383 2.8488 0.00000 384 2.8654 0.00000 385 2.8902 0.00000 386 3.0219 0.00000 387 3.1733 0.00000 388 3.4055 0.00000 389 3.4096 0.00000 390 3.4218 0.00000 391 3.4582 0.00000 392 3.8499 0.00000 393 3.8912 0.00000 394 3.9604 0.00000 395 4.0153 0.00000 396 4.1319 0.00000 397 4.1713 0.00000 398 4.1912 0.00000 399 4.3343 0.00000 400 4.3496 0.00000 401 4.6600 0.00000 402 4.8819 0.00000 403 5.1245 0.00000 404 5.1372 0.00000 405 5.1704 0.00000 406 5.2327 0.00000 407 5.3308 0.00000 408 5.3797 0.00000 409 5.4307 0.00000 410 5.4970 0.00000 411 5.5372 0.00000 412 5.5728 0.00000 413 5.6264 0.00000 414 5.7562 0.00000 415 5.7936 0.00000 416 5.8533 0.00000 417 5.8706 0.00000 418 5.9203 0.00000 419 5.9798 0.00000 420 6.0171 0.00000 421 6.0526 0.00000 422 6.0684 0.00000 423 6.0816 0.00000 424 6.0879 0.00000 425 6.1011 0.00000 426 6.1388 0.00000 427 6.2055 0.00000 428 6.2274 0.00000 429 6.3472 0.00000 430 6.4914 0.00000 431 6.5213 0.00000 432 6.5938 0.00000 433 6.6973 0.00000 434 6.7269 0.00000 435 6.7711 0.00000 436 6.8074 0.00000 437 6.8503 0.00000 438 6.8677 0.00000 439 6.8858 0.00000 440 6.9083 0.00000 441 6.9460 0.00000 442 6.9865 0.00000 443 7.0098 0.00000 444 7.0427 0.00000 445 7.1615 0.00000 446 7.2056 0.00000 447 7.2614 0.00000 448 7.2966 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.4437 1.00000 2 -22.0865 1.00000 3 -21.2327 1.00000 4 -21.0777 1.00000 5 -10.6714 1.00000 6 -9.8448 1.00000 7 -9.1569 1.00000 8 -9.0171 1.00000 9 -9.0085 1.00000 10 -9.0066 1.00000 11 -7.6975 1.00000 12 -7.6751 1.00000 13 -7.6708 1.00000 14 -7.3314 1.00000 15 -7.3163 1.00000 16 -7.3062 1.00000 17 -7.2833 1.00000 18 -6.8603 1.00000 19 -6.8422 1.00000 20 -6.8393 1.00000 21 -6.8367 1.00000 22 -6.8340 1.00000 23 -6.8264 1.00000 24 -6.7684 1.00000 25 -6.7486 1.00000 26 -6.6413 1.00000 27 -6.5754 1.00000 28 -6.5559 1.00000 29 -6.5514 1.00000 30 -6.5441 1.00000 31 -6.5393 1.00000 32 -6.5360 1.00000 33 -6.4812 1.00000 34 -6.4780 1.00000 35 -6.4737 1.00000 36 -6.4719 1.00000 37 -6.4689 1.00000 38 -6.4625 1.00000 39 -6.3443 1.00000 40 -6.3374 1.00000 41 -6.3299 1.00000 42 -6.3253 1.00000 43 -6.3211 1.00000 44 -6.3169 1.00000 45 -6.2759 1.00000 46 -6.2725 1.00000 47 -6.2677 1.00000 48 -6.0373 1.00000 49 -6.0334 1.00000 50 -6.0296 1.00000 51 -6.0252 1.00000 52 -6.0243 1.00000 53 -6.0196 1.00000 54 -5.9131 1.00000 55 -5.9047 1.00000 56 -5.8985 1.00000 57 -5.8661 1.00000 58 -5.8428 1.00000 59 -5.8369 1.00000 60 -5.8341 1.00000 61 -5.8336 1.00000 62 -5.8305 1.00000 63 -5.5909 1.00000 64 -5.5486 1.00000 65 -5.5468 1.00000 66 -5.5401 1.00000 67 -5.5358 1.00000 68 -5.5348 1.00000 69 -5.5318 1.00000 70 -5.5290 1.00000 71 -5.5247 1.00000 72 -5.5067 1.00000 73 -5.4923 1.00000 74 -5.4873 1.00000 75 -5.4180 1.00000 76 -5.4005 1.00000 77 -5.3964 1.00000 78 -5.3855 1.00000 79 -5.3825 1.00000 80 -5.3792 1.00000 81 -5.3734 1.00000 82 -5.2722 1.00000 83 -5.2675 1.00000 84 -5.2490 1.00000 85 -5.0715 1.00000 86 -5.0416 1.00000 87 -5.0310 1.00000 88 -4.9393 1.00000 89 -4.9272 1.00000 90 -4.9188 1.00000 91 -4.9160 1.00000 92 -4.9122 1.00000 93 -4.9077 1.00000 94 -4.8967 1.00000 95 -4.8887 1.00000 96 -4.8866 1.00000 97 -4.8800 1.00000 98 -4.8746 1.00000 99 -4.7810 1.00000 100 -4.7642 1.00000 101 -4.7622 1.00000 102 -4.7213 1.00000 103 -4.6482 1.00000 104 -4.5877 1.00000 105 -4.5796 1.00000 106 -4.5694 1.00000 107 -4.5625 1.00000 108 -4.5558 1.00000 109 -4.5511 1.00000 110 -4.5216 1.00000 111 -4.4170 1.00000 112 -4.4143 1.00000 113 -4.4004 1.00000 114 -4.3136 1.00000 115 -4.2984 1.00000 116 -4.2738 1.00000 117 -4.2609 1.00000 118 -4.1975 1.00000 119 -4.1917 1.00000 120 -4.1898 1.00000 121 -4.1862 1.00000 122 -4.1841 1.00000 123 -4.1820 1.00000 124 -4.1799 1.00000 125 -4.1732 1.00000 126 -4.1695 1.00000 127 -4.1651 1.00000 128 -4.1560 1.00000 129 -4.0945 1.00000 130 -3.9965 1.00000 131 -3.9162 1.00000 132 -3.8990 1.00000 133 -3.8910 1.00000 134 -3.8703 1.00000 135 -3.8674 1.00000 136 -3.8596 1.00000 137 -3.8563 1.00000 138 -3.8367 1.00000 139 -3.8192 1.00000 140 -3.7997 1.00000 141 -3.7886 1.00000 142 -3.7242 1.00000 143 -3.7202 1.00000 144 -3.7166 1.00000 145 -3.7128 1.00000 146 -3.7049 1.00000 147 -3.7026 1.00000 148 -3.6239 1.00000 149 -3.6178 1.00000 150 -3.6132 1.00000 151 -3.6102 1.00000 152 -3.6094 1.00000 153 -3.6055 1.00000 154 -3.5994 1.00000 155 -3.5804 1.00000 156 -3.5731 1.00000 157 -3.5512 1.00000 158 -3.5476 1.00000 159 -3.5324 1.00000 160 -3.5286 1.00000 161 -3.5192 1.00000 162 -3.5033 1.00000 163 -3.4740 1.00000 164 -3.4641 1.00000 165 -3.4447 1.00000 166 -3.4343 1.00000 167 -3.4086 1.00000 168 -3.3986 1.00000 169 -3.3659 1.00000 170 -3.3336 1.00000 171 -3.3274 1.00000 172 -3.3222 1.00000 173 -3.3162 1.00000 174 -3.3133 1.00000 175 -3.3098 1.00000 176 -3.3037 1.00000 177 -3.3015 1.00000 178 -3.2888 1.00000 179 -3.2795 1.00000 180 -3.2769 1.00000 181 -3.2623 1.00000 182 -3.2326 1.00000 183 -3.2302 1.00000 184 -3.2233 1.00000 185 -3.1843 1.00000 186 -3.1797 1.00000 187 -3.1690 1.00000 188 -3.1503 1.00000 189 -3.1470 1.00000 190 -3.1345 1.00000 191 -3.0986 1.00000 192 -3.0775 1.00000 193 -3.0232 1.00000 194 -3.0071 1.00000 195 -3.0031 1.00000 196 -2.9972 1.00000 197 -2.9862 1.00000 198 -2.8893 1.00000 199 -2.8867 1.00000 200 -2.8819 1.00000 201 -2.8790 1.00000 202 -2.8732 1.00000 203 -2.8522 1.00000 204 -2.8193 1.00000 205 -2.8110 1.00000 206 -2.7736 1.00000 207 -2.7346 1.00000 208 -2.7058 1.00000 209 -2.6986 1.00000 210 -2.6513 1.00000 211 -2.6084 1.00000 212 -2.5891 1.00000 213 -2.5840 1.00000 214 -2.3393 1.00000 215 -2.3260 1.00000 216 -2.3204 1.00000 217 -2.2636 1.00000 218 -2.2555 1.00000 219 -2.2468 1.00000 220 -2.2443 1.00000 221 -2.2395 1.00000 222 -2.2323 1.00000 223 -2.2160 1.00000 224 -2.2056 1.00000 225 -2.2002 1.00000 226 -2.1654 1.00000 227 -2.1521 1.00000 228 -2.1432 1.00000 229 -2.1288 1.00000 230 -2.1149 1.00000 231 -2.1028 1.00000 232 -2.0948 1.00000 233 -2.0914 1.00000 234 -2.0880 1.00000 235 -2.0758 1.00000 236 -2.0679 1.00000 237 -2.0572 1.00000 238 -2.0524 1.00000 239 -1.9863 1.00000 240 -1.9759 1.00000 241 -1.9675 1.00000 242 -1.9638 1.00000 243 -1.9600 1.00000 244 -1.9513 1.00000 245 -1.9353 1.00000 246 -1.9278 1.00000 247 -1.8628 1.00000 248 -1.8386 1.00000 249 -1.8311 1.00000 250 -1.8260 1.00000 251 -1.8208 1.00000 252 -1.8173 1.00000 253 -1.8020 1.00000 254 -1.7915 1.00000 255 -1.7864 1.00000 256 -1.7744 1.00000 257 -1.7657 1.00000 258 -1.7410 1.00000 259 -1.7248 1.00000 260 -1.7149 1.00000 261 -1.7113 1.00000 262 -1.5038 1.00000 263 -1.4871 1.00000 264 -1.4590 1.00000 265 -1.3851 1.00000 266 -1.3784 1.00000 267 -1.3768 1.00000 268 -1.3307 1.00000 269 -1.3224 1.00000 270 -1.3175 1.00000 271 -1.3138 1.00000 272 -1.3088 1.00000 273 -1.2899 1.00000 274 -1.2234 1.00000 275 -1.2163 1.00000 276 -1.1968 1.00000 277 -1.1204 1.00000 278 -1.1114 1.00000 279 -1.1088 1.00000 280 -1.1023 1.00000 281 -1.0988 1.00000 282 -1.0954 1.00000 283 -1.0821 1.00000 284 -1.0742 1.00000 285 -1.0535 1.00000 286 -0.9949 1.00000 287 -0.9733 1.00000 288 -0.9614 1.00000 289 -0.9511 1.00000 290 -0.9479 1.00000 291 -0.9431 1.00000 292 -0.9387 1.00000 293 -0.9351 1.00000 294 -0.9306 1.00000 295 -0.9288 1.00000 296 -0.9188 1.00000 297 -0.9064 1.00000 298 -0.8988 1.00000 299 -0.8918 1.00000 300 -0.8860 1.00000 301 -0.8455 1.00000 302 -0.8233 1.00000 303 -0.7899 1.00000 304 -0.7288 1.00000 305 -0.6595 1.00000 306 -0.6499 1.00000 307 -0.6440 1.00000 308 -0.6346 1.00000 309 -0.6303 1.00000 310 -0.5962 1.00000 311 -0.5387 1.00000 312 -0.5329 1.00000 313 -0.5248 1.00000 314 -0.4675 1.00000 315 -0.4621 1.00000 316 -0.4562 1.00000 317 -0.4522 1.00000 318 -0.4433 1.00000 319 -0.4338 1.00000 320 -0.4253 1.00000 321 -0.4215 1.00000 322 -0.3992 1.00000 323 -0.3659 1.00000 324 -0.3599 1.00000 325 -0.3568 1.00000 326 -0.3518 1.00000 327 -0.3456 1.00000 328 -0.3303 1.00000 329 -0.3159 1.00000 330 -0.3084 1.00000 331 -0.3035 1.00000 332 -0.2963 1.00001 333 -0.2939 1.00001 334 -0.2913 1.00001 335 -0.2876 1.00002 336 -0.2861 1.00003 337 -0.2802 1.00005 338 -0.2765 1.00008 339 -0.2662 1.00024 340 -0.2568 1.00063 341 -0.2497 1.00120 342 -0.2414 1.00243 343 -0.1495 0.86262 344 -0.0153 -0.00401 345 -0.0124 -0.00323 346 -0.0063 -0.00198 347 -0.0022 -0.00138 348 0.0014 -0.00100 349 0.0188 -0.00018 350 0.0418 -0.00001 351 0.0459 -0.00001 352 0.0613 -0.00000 353 0.3211 -0.00000 354 0.3252 -0.00000 355 0.3370 -0.00000 356 0.3417 -0.00000 357 0.3443 -0.00000 358 0.3477 -0.00000 359 0.5490 -0.00000 360 0.5579 -0.00000 361 0.5631 -0.00000 362 0.5703 -0.00000 363 0.5731 -0.00000 364 0.5740 -0.00000 365 0.6617 -0.00000 366 0.6919 -0.00000 367 0.7317 -0.00000 368 0.8527 -0.00000 369 1.0755 -0.00000 370 1.0921 -0.00000 371 1.2094 0.00000 372 1.5755 0.00000 373 1.5971 0.00000 374 1.6057 0.00000 375 1.6085 0.00000 376 1.6596 0.00000 377 1.7321 0.00000 378 2.5781 0.00000 379 2.6286 0.00000 380 2.6728 0.00000 381 2.7469 0.00000 382 2.7911 0.00000 383 2.9030 0.00000 384 3.1766 0.00000 385 3.1806 0.00000 386 3.1835 0.00000 387 3.6470 0.00000 388 3.6546 0.00000 389 3.6605 0.00000 390 3.8208 0.00000 391 3.8664 0.00000 392 3.8684 0.00000 393 3.8918 0.00000 394 3.9134 0.00000 395 4.0101 0.00000 396 4.1111 0.00000 397 4.1225 0.00000 398 4.1321 0.00000 399 4.5201 0.00000 400 4.5248 0.00000 401 4.5346 0.00000 402 4.7143 0.00000 403 4.7772 0.00000 404 4.8216 0.00000 405 4.8270 0.00000 406 4.8411 0.00000 407 5.0098 0.00000 408 5.2105 0.00000 409 5.3553 0.00000 410 5.4361 0.00000 411 5.4925 0.00000 412 5.6007 0.00000 413 5.6882 0.00000 414 5.8075 0.00000 415 5.8575 0.00000 416 5.8743 0.00000 417 5.9441 0.00000 418 5.9728 0.00000 419 5.9827 0.00000 420 6.0504 0.00000 421 6.0859 0.00000 422 6.1030 0.00000 423 6.1363 0.00000 424 6.1842 0.00000 425 6.2166 0.00000 426 6.3223 0.00000 427 6.3606 0.00000 428 6.4333 0.00000 429 6.5039 0.00000 430 6.5167 0.00000 431 6.5611 0.00000 432 6.6172 0.00000 433 6.6264 0.00000 434 6.6670 0.00000 435 6.7032 0.00000 436 6.7156 0.00000 437 6.7357 0.00000 438 6.7787 0.00000 439 6.9372 0.00000 440 7.0097 0.00000 441 7.0627 0.00000 442 7.1434 0.00000 443 7.2615 0.00000 444 7.3382 0.00000 445 7.3859 0.00000 446 7.4205 0.00000 447 7.4488 0.00000 448 7.6002 0.00000 Fermi energy: -0.1251576764 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4447 1.00000 2 -22.0868 1.00000 3 -21.2328 1.00000 4 -21.0786 1.00000 5 -10.6737 1.00000 6 -9.8452 1.00000 7 -9.7193 1.00000 8 -9.1560 1.00000 9 -8.3649 1.00000 10 -7.8897 1.00000 11 -7.8833 1.00000 12 -7.8801 1.00000 13 -7.8779 1.00000 14 -7.8748 1.00000 15 -7.8709 1.00000 16 -7.3346 1.00000 17 -7.2384 1.00000 18 -7.1971 1.00000 19 -6.9553 1.00000 20 -6.9517 1.00000 21 -6.9466 1.00000 22 -6.8246 1.00000 23 -6.8126 1.00000 24 -6.8057 1.00000 25 -6.8050 1.00000 26 -6.8031 1.00000 27 -6.7960 1.00000 28 -6.7900 1.00000 29 -6.7879 1.00000 30 -6.7852 1.00000 31 -6.7665 1.00000 32 -6.7359 1.00000 33 -6.6111 1.00000 34 -6.3480 1.00000 35 -6.3432 1.00000 36 -6.3390 1.00000 37 -6.0604 1.00000 38 -6.0511 1.00000 39 -6.0458 1.00000 40 -6.0454 1.00000 41 -6.0421 1.00000 42 -6.0387 1.00000 43 -6.0370 1.00000 44 -6.0365 1.00000 45 -6.0345 1.00000 46 -6.0323 1.00000 47 -6.0301 1.00000 48 -6.0296 1.00000 49 -6.0275 1.00000 50 -6.0262 1.00000 51 -6.0249 1.00000 52 -5.9487 1.00000 53 -5.9432 1.00000 54 -5.9424 1.00000 55 -5.8874 1.00000 56 -5.8857 1.00000 57 -5.8764 1.00000 58 -5.8697 1.00000 59 -5.8692 1.00000 60 -5.8656 1.00000 61 -5.7278 1.00000 62 -5.6995 1.00000 63 -5.6876 1.00000 64 -5.6854 1.00000 65 -5.6802 1.00000 66 -5.6798 1.00000 67 -5.5739 1.00000 68 -5.5587 1.00000 69 -5.5542 1.00000 70 -5.5531 1.00000 71 -5.5494 1.00000 72 -5.5487 1.00000 73 -5.4564 1.00000 74 -5.2154 1.00000 75 -5.2087 1.00000 76 -5.2069 1.00000 77 -5.2037 1.00000 78 -5.2020 1.00000 79 -5.2001 1.00000 80 -5.1272 1.00000 81 -5.1146 1.00000 82 -5.1120 1.00000 83 -5.0815 1.00000 84 -5.0457 1.00000 85 -5.0449 1.00000 86 -5.0430 1.00000 87 -5.0392 1.00000 88 -5.0106 1.00000 89 -5.0097 1.00000 90 -5.0075 1.00000 91 -5.0030 1.00000 92 -5.0004 1.00000 93 -4.9973 1.00000 94 -4.9934 1.00000 95 -4.7728 1.00000 96 -4.6252 1.00000 97 -4.5990 1.00000 98 -4.5965 1.00000 99 -4.5924 1.00000 100 -4.5857 1.00000 101 -4.5739 1.00000 102 -4.5516 1.00000 103 -4.5467 1.00000 104 -4.5452 1.00000 105 -4.5400 1.00000 106 -4.5373 1.00000 107 -4.5316 1.00000 108 -4.5293 1.00000 109 -4.5282 1.00000 110 -4.5265 1.00000 111 -4.5202 1.00000 112 -4.5137 1.00000 113 -4.4760 1.00000 114 -4.4079 1.00000 115 -4.4030 1.00000 116 -4.4003 1.00000 117 -4.3938 1.00000 118 -4.3927 1.00000 119 -4.3464 1.00000 120 -4.2491 1.00000 121 -4.1242 1.00000 122 -4.1205 1.00000 123 -4.1159 1.00000 124 -4.1087 1.00000 125 -4.1050 1.00000 126 -4.1012 1.00000 127 -4.0991 1.00000 128 -4.0951 1.00000 129 -4.0480 1.00000 130 -4.0305 1.00000 131 -4.0266 1.00000 132 -4.0195 1.00000 133 -3.9966 1.00000 134 -3.9820 1.00000 135 -3.9596 1.00000 136 -3.9530 1.00000 137 -3.9487 1.00000 138 -3.9443 1.00000 139 -3.9426 1.00000 140 -3.8811 1.00000 141 -3.8238 1.00000 142 -3.8157 1.00000 143 -3.8063 1.00000 144 -3.8052 1.00000 145 -3.8021 1.00000 146 -3.7889 1.00000 147 -3.7851 1.00000 148 -3.7834 1.00000 149 -3.7711 1.00000 150 -3.6734 1.00000 151 -3.6721 1.00000 152 -3.5830 1.00000 153 -3.5753 1.00000 154 -3.5747 1.00000 155 -3.5690 1.00000 156 -3.5615 1.00000 157 -3.5570 1.00000 158 -3.4808 1.00000 159 -3.4722 1.00000 160 -3.4680 1.00000 161 -3.4369 1.00000 162 -3.3385 1.00000 163 -3.3262 1.00000 164 -3.3237 1.00000 165 -3.3212 1.00000 166 -3.3195 1.00000 167 -3.3090 1.00000 168 -3.2489 1.00000 169 -3.2419 1.00000 170 -3.2255 1.00000 171 -3.2229 1.00000 172 -3.2126 1.00000 173 -3.2081 1.00000 174 -3.2043 1.00000 175 -3.2003 1.00000 176 -3.1624 1.00000 177 -3.1540 1.00000 178 -3.1417 1.00000 179 -3.1345 1.00000 180 -3.1284 1.00000 181 -3.1269 1.00000 182 -3.1241 1.00000 183 -3.1226 1.00000 184 -3.1204 1.00000 185 -3.1190 1.00000 186 -3.1152 1.00000 187 -3.1150 1.00000 188 -3.1108 1.00000 189 -3.1065 1.00000 190 -3.1033 1.00000 191 -3.1001 1.00000 192 -3.0971 1.00000 193 -3.0899 1.00000 194 -3.0894 1.00000 195 -3.0749 1.00000 196 -2.9951 1.00000 197 -2.9918 1.00000 198 -2.9878 1.00000 199 -2.9807 1.00000 200 -2.9798 1.00000 201 -2.9754 1.00000 202 -2.9456 1.00000 203 -2.9354 1.00000 204 -2.9272 1.00000 205 -2.9116 1.00000 206 -2.9047 1.00000 207 -2.8956 1.00000 208 -2.8582 1.00000 209 -2.8300 1.00000 210 -2.8281 1.00000 211 -2.8189 1.00000 212 -2.8065 1.00000 213 -2.8022 1.00000 214 -2.7952 1.00000 215 -2.7888 1.00000 216 -2.7817 1.00000 217 -2.6739 1.00000 218 -2.6160 1.00000 219 -2.4189 1.00000 220 -2.4155 1.00000 221 -2.4117 1.00000 222 -2.4094 1.00000 223 -2.4045 1.00000 224 -2.3996 1.00000 225 -2.3567 1.00000 226 -2.3528 1.00000 227 -2.3513 1.00000 228 -2.3475 1.00000 229 -2.3456 1.00000 230 -2.3399 1.00000 231 -2.2960 1.00000 232 -2.2900 1.00000 233 -2.2853 1.00000 234 -2.2335 1.00000 235 -2.2241 1.00000 236 -2.2085 1.00000 237 -2.1487 1.00000 238 -2.1468 1.00000 239 -2.1438 1.00000 240 -2.1375 1.00000 241 -2.1357 1.00000 242 -2.1222 1.00000 243 -2.0653 1.00000 244 -2.0626 1.00000 245 -2.0600 1.00000 246 -2.0563 1.00000 247 -2.0254 1.00000 248 -1.9556 1.00000 249 -1.7804 1.00000 250 -1.7723 1.00000 251 -1.7678 1.00000 252 -1.7504 1.00000 253 -1.7484 1.00000 254 -1.7434 1.00000 255 -1.7072 1.00000 256 -1.6989 1.00000 257 -1.6954 1.00000 258 -1.6802 1.00000 259 -1.6760 1.00000 260 -1.6737 1.00000 261 -1.6693 1.00000 262 -1.6641 1.00000 263 -1.6426 1.00000 264 -1.6409 1.00000 265 -1.6372 1.00000 266 -1.6335 1.00000 267 -1.6310 1.00000 268 -1.6241 1.00000 269 -1.4780 1.00000 270 -1.4720 1.00000 271 -1.4693 1.00000 272 -1.4543 1.00000 273 -1.4486 1.00000 274 -1.4451 1.00000 275 -1.4166 1.00000 276 -1.4118 1.00000 277 -1.3994 1.00000 278 -1.3937 1.00000 279 -1.3831 1.00000 280 -1.3640 1.00000 281 -1.3486 1.00000 282 -1.3418 1.00000 283 -1.3415 1.00000 284 -1.3343 1.00000 285 -1.3134 1.00000 286 -1.3068 1.00000 287 -1.2877 1.00000 288 -1.1993 1.00000 289 -1.1937 1.00000 290 -1.1824 1.00000 291 -1.1783 1.00000 292 -1.1771 1.00000 293 -1.1714 1.00000 294 -1.1626 1.00000 295 -1.0782 1.00000 296 -1.0720 1.00000 297 -1.0662 1.00000 298 -0.8956 1.00000 299 -0.8895 1.00000 300 -0.8494 1.00000 301 -0.6843 1.00000 302 -0.6759 1.00000 303 -0.6648 1.00000 304 -0.6571 1.00000 305 -0.6536 1.00000 306 -0.6515 1.00000 307 -0.6008 1.00000 308 -0.5969 1.00000 309 -0.5618 1.00000 310 -0.4721 1.00000 311 -0.4627 1.00000 312 -0.4608 1.00000 313 -0.4546 1.00000 314 -0.4297 1.00000 315 -0.3981 1.00000 316 -0.3483 1.00000 317 -0.3355 1.00000 318 -0.2937 1.00001 319 -0.2616 1.00039 320 -0.2589 1.00051 321 -0.2540 1.00081 322 -0.1530 0.89998 323 -0.1474 0.83788 324 -0.1031 0.16339 325 -0.0998 0.12561 326 -0.0905 0.04256 327 -0.0859 0.01374 328 -0.0849 0.00865 329 -0.0808 -0.00913 330 -0.0798 -0.01276 331 -0.0767 -0.02150 332 -0.0752 -0.02502 333 -0.0742 -0.02696 334 -0.0666 -0.03500 335 -0.0536 -0.03059 336 -0.0214 -0.00623 337 -0.0198 -0.00557 338 -0.0179 -0.00487 339 0.1099 -0.00000 340 0.1278 -0.00000 341 0.1325 -0.00000 342 0.1383 -0.00000 343 0.1559 -0.00000 344 0.1588 -0.00000 345 0.1590 -0.00000 346 0.1673 -0.00000 347 0.1730 -0.00000 348 0.1746 -0.00000 349 0.1760 -0.00000 350 0.1807 -0.00000 351 0.1836 -0.00000 352 0.2165 -0.00000 353 0.2855 -0.00000 354 0.4471 -0.00000 355 0.4540 -0.00000 356 0.4609 -0.00000 357 0.4875 -0.00000 358 0.4880 -0.00000 359 0.4894 -0.00000 360 0.5609 -0.00000 361 0.8181 -0.00000 362 0.8211 -0.00000 363 0.8366 -0.00000 364 0.8853 -0.00000 365 1.9399 0.00000 366 1.9422 0.00000 367 1.9449 0.00000 368 1.9464 0.00000 369 1.9472 0.00000 370 1.9481 0.00000 371 2.1914 0.00000 372 2.2090 0.00000 373 2.2322 0.00000 374 2.2442 0.00000 375 2.2580 0.00000 376 2.2711 0.00000 377 2.2744 0.00000 378 2.2815 0.00000 379 2.4114 0.00000 380 2.4632 0.00000 381 2.4697 0.00000 382 2.4754 0.00000 383 2.4800 0.00000 384 2.4935 0.00000 385 2.5213 0.00000 386 2.6085 0.00000 387 2.6158 0.00000 388 2.6355 0.00000 389 2.9496 0.00000 390 2.9528 0.00000 391 2.9645 0.00000 392 3.5443 0.00000 393 3.5693 0.00000 394 3.5793 0.00000 395 3.5895 0.00000 396 3.6283 0.00000 397 3.6716 0.00000 398 4.2271 0.00000 399 4.3824 0.00000 400 4.4258 0.00000 401 4.5361 0.00000 402 4.5574 0.00000 403 4.6422 0.00000 404 4.7631 0.00000 405 4.9260 0.00000 406 5.1658 0.00000 407 5.3291 0.00000 408 5.3459 0.00000 409 5.4109 0.00000 410 5.4344 0.00000 411 5.4452 0.00000 412 5.4760 0.00000 413 5.5134 0.00000 414 5.5584 0.00000 415 5.7346 0.00000 416 5.7911 0.00000 417 5.9194 0.00000 418 5.9276 0.00000 419 5.9355 0.00000 420 5.9678 0.00000 421 6.0328 0.00000 422 6.0915 0.00000 423 6.1188 0.00000 424 6.3089 0.00000 425 6.3245 0.00000 426 6.4163 0.00000 427 6.4369 0.00000 428 6.4662 0.00000 429 6.5338 0.00000 430 6.5642 0.00000 431 6.6371 0.00000 432 6.8040 0.00000 433 6.8232 0.00000 434 6.8350 0.00000 435 6.8456 0.00000 436 6.9216 0.00000 437 6.9790 0.00000 438 7.0681 0.00000 439 7.1134 0.00000 440 7.2227 0.00000 441 7.2574 0.00000 442 7.2630 0.00000 443 7.3627 0.00000 444 7.4148 0.00000 445 7.4726 0.00000 446 8.7521 0.00000 447 8.9129 0.00000 448 8.9871 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.4446 1.00000 2 -22.0867 1.00000 3 -21.2327 1.00000 4 -21.0785 1.00000 5 -10.6737 1.00000 6 -9.8448 1.00000 7 -9.4760 1.00000 8 -9.1558 1.00000 9 -8.7960 1.00000 10 -8.1876 1.00000 11 -8.1838 1.00000 12 -8.1249 1.00000 13 -7.4933 1.00000 14 -7.3247 1.00000 15 -7.2948 1.00000 16 -7.2837 1.00000 17 -7.1649 1.00000 18 -7.0086 1.00000 19 -6.9695 1.00000 20 -6.9608 1.00000 21 -6.9565 1.00000 22 -6.9547 1.00000 23 -6.7962 1.00000 24 -6.7795 1.00000 25 -6.7666 1.00000 26 -6.7438 1.00000 27 -6.7218 1.00000 28 -6.6354 1.00000 29 -6.6207 1.00000 30 -6.6144 1.00000 31 -6.5826 1.00000 32 -6.5538 1.00000 33 -6.5478 1.00000 34 -6.4567 1.00000 35 -6.4469 1.00000 36 -6.4195 1.00000 37 -6.3403 1.00000 38 -6.3360 1.00000 39 -6.3301 1.00000 40 -6.2321 1.00000 41 -6.2200 1.00000 42 -6.2178 1.00000 43 -6.1931 1.00000 44 -6.1903 1.00000 45 -6.0887 1.00000 46 -6.0814 1.00000 47 -6.0694 1.00000 48 -6.0348 1.00000 49 -5.9846 1.00000 50 -5.9801 1.00000 51 -5.9096 1.00000 52 -5.9074 1.00000 53 -5.8908 1.00000 54 -5.8813 1.00000 55 -5.8654 1.00000 56 -5.8625 1.00000 57 -5.8476 1.00000 58 -5.8369 1.00000 59 -5.8235 1.00000 60 -5.8212 1.00000 61 -5.8147 1.00000 62 -5.8096 1.00000 63 -5.8012 1.00000 64 -5.7986 1.00000 65 -5.7315 1.00000 66 -5.7268 1.00000 67 -5.6594 1.00000 68 -5.6460 1.00000 69 -5.6001 1.00000 70 -5.5888 1.00000 71 -5.5551 1.00000 72 -5.5125 1.00000 73 -5.4775 1.00000 74 -5.4643 1.00000 75 -5.4617 1.00000 76 -5.3937 1.00000 77 -5.3907 1.00000 78 -5.3760 1.00000 79 -5.2741 1.00000 80 -5.2695 1.00000 81 -5.1646 1.00000 82 -5.1551 1.00000 83 -5.0943 1.00000 84 -5.0877 1.00000 85 -5.0568 1.00000 86 -5.0434 1.00000 87 -5.0316 1.00000 88 -4.9517 1.00000 89 -4.9427 1.00000 90 -4.9266 1.00000 91 -4.9160 1.00000 92 -4.8948 1.00000 93 -4.8716 1.00000 94 -4.8607 1.00000 95 -4.8505 1.00000 96 -4.8155 1.00000 97 -4.7721 1.00000 98 -4.7497 1.00000 99 -4.7353 1.00000 100 -4.6921 1.00000 101 -4.6795 1.00000 102 -4.6477 1.00000 103 -4.6420 1.00000 104 -4.6150 1.00000 105 -4.6071 1.00000 106 -4.5818 1.00000 107 -4.5640 1.00000 108 -4.5502 1.00000 109 -4.4980 1.00000 110 -4.4814 1.00000 111 -4.4632 1.00000 112 -4.4468 1.00000 113 -4.4263 1.00000 114 -4.4202 1.00000 115 -4.3761 1.00000 116 -4.3669 1.00000 117 -4.3276 1.00000 118 -4.2829 1.00000 119 -4.2339 1.00000 120 -4.2306 1.00000 121 -4.1973 1.00000 122 -4.1913 1.00000 123 -4.1468 1.00000 124 -4.1181 1.00000 125 -4.1123 1.00000 126 -4.0435 1.00000 127 -4.0341 1.00000 128 -4.0329 1.00000 129 -4.0237 1.00000 130 -4.0129 1.00000 131 -3.9973 1.00000 132 -3.9575 1.00000 133 -3.9293 1.00000 134 -3.9248 1.00000 135 -3.9217 1.00000 136 -3.9168 1.00000 137 -3.8912 1.00000 138 -3.8764 1.00000 139 -3.8615 1.00000 140 -3.8471 1.00000 141 -3.8240 1.00000 142 -3.8141 1.00000 143 -3.7974 1.00000 144 -3.7918 1.00000 145 -3.7546 1.00000 146 -3.7514 1.00000 147 -3.7110 1.00000 148 -3.6464 1.00000 149 -3.6332 1.00000 150 -3.6249 1.00000 151 -3.6156 1.00000 152 -3.6070 1.00000 153 -3.6016 1.00000 154 -3.5864 1.00000 155 -3.5484 1.00000 156 -3.5321 1.00000 157 -3.5203 1.00000 158 -3.4978 1.00000 159 -3.4925 1.00000 160 -3.4657 1.00000 161 -3.4544 1.00000 162 -3.4378 1.00000 163 -3.4221 1.00000 164 -3.4204 1.00000 165 -3.4125 1.00000 166 -3.4075 1.00000 167 -3.3961 1.00000 168 -3.3896 1.00000 169 -3.3663 1.00000 170 -3.3542 1.00000 171 -3.3520 1.00000 172 -3.3036 1.00000 173 -3.2978 1.00000 174 -3.2938 1.00000 175 -3.2751 1.00000 176 -3.2545 1.00000 177 -3.2496 1.00000 178 -3.2392 1.00000 179 -3.2258 1.00000 180 -3.2132 1.00000 181 -3.2119 1.00000 182 -3.1985 1.00000 183 -3.1668 1.00000 184 -3.1407 1.00000 185 -3.1326 1.00000 186 -3.1186 1.00000 187 -3.0994 1.00000 188 -3.0902 1.00000 189 -3.0773 1.00000 190 -3.0741 1.00000 191 -3.0644 1.00000 192 -3.0545 1.00000 193 -3.0487 1.00000 194 -3.0453 1.00000 195 -3.0283 1.00000 196 -3.0203 1.00000 197 -3.0138 1.00000 198 -3.0062 1.00000 199 -2.9594 1.00000 200 -2.9507 1.00000 201 -2.8733 1.00000 202 -2.8602 1.00000 203 -2.8240 1.00000 204 -2.7812 1.00000 205 -2.7722 1.00000 206 -2.7515 1.00000 207 -2.7489 1.00000 208 -2.7352 1.00000 209 -2.7126 1.00000 210 -2.6533 1.00000 211 -2.6504 1.00000 212 -2.6353 1.00000 213 -2.6279 1.00000 214 -2.6230 1.00000 215 -2.6036 1.00000 216 -2.4857 1.00000 217 -2.4720 1.00000 218 -2.4651 1.00000 219 -2.4581 1.00000 220 -2.4344 1.00000 221 -2.4198 1.00000 222 -2.3138 1.00000 223 -2.3054 1.00000 224 -2.3015 1.00000 225 -2.2915 1.00000 226 -2.2895 1.00000 227 -2.2847 1.00000 228 -2.2794 1.00000 229 -2.2765 1.00000 230 -2.2599 1.00000 231 -2.2567 1.00000 232 -2.2487 1.00000 233 -2.2150 1.00000 234 -2.1986 1.00000 235 -2.1882 1.00000 236 -2.1755 1.00000 237 -2.1699 1.00000 238 -2.0969 1.00000 239 -2.0924 1.00000 240 -2.0790 1.00000 241 -2.0707 1.00000 242 -2.0395 1.00000 243 -2.0240 1.00000 244 -2.0005 1.00000 245 -1.9594 1.00000 246 -1.9099 1.00000 247 -1.8866 1.00000 248 -1.8716 1.00000 249 -1.8450 1.00000 250 -1.8377 1.00000 251 -1.8141 1.00000 252 -1.8083 1.00000 253 -1.7374 1.00000 254 -1.7179 1.00000 255 -1.7061 1.00000 256 -1.6875 1.00000 257 -1.6319 1.00000 258 -1.6218 1.00000 259 -1.5485 1.00000 260 -1.5248 1.00000 261 -1.5213 1.00000 262 -1.5054 1.00000 263 -1.4962 1.00000 264 -1.4857 1.00000 265 -1.4793 1.00000 266 -1.4393 1.00000 267 -1.4282 1.00000 268 -1.3504 1.00000 269 -1.3391 1.00000 270 -1.3182 1.00000 271 -1.3165 1.00000 272 -1.3063 1.00000 273 -1.2904 1.00000 274 -1.2658 1.00000 275 -1.2519 1.00000 276 -1.2393 1.00000 277 -1.2297 1.00000 278 -1.2250 1.00000 279 -1.2199 1.00000 280 -1.2156 1.00000 281 -1.1904 1.00000 282 -1.1804 1.00000 283 -1.1683 1.00000 284 -1.1484 1.00000 285 -1.1259 1.00000 286 -1.1174 1.00000 287 -1.0997 1.00000 288 -1.0711 1.00000 289 -1.0562 1.00000 290 -1.0238 1.00000 291 -1.0163 1.00000 292 -0.9767 1.00000 293 -0.9622 1.00000 294 -0.9603 1.00000 295 -0.9556 1.00000 296 -0.9425 1.00000 297 -0.9085 1.00000 298 -0.8059 1.00000 299 -0.7928 1.00000 300 -0.7632 1.00000 301 -0.7507 1.00000 302 -0.7393 1.00000 303 -0.7329 1.00000 304 -0.7183 1.00000 305 -0.6884 1.00000 306 -0.6721 1.00000 307 -0.6320 1.00000 308 -0.6200 1.00000 309 -0.6046 1.00000 310 -0.5699 1.00000 311 -0.5561 1.00000 312 -0.5503 1.00000 313 -0.5391 1.00000 314 -0.5034 1.00000 315 -0.4883 1.00000 316 -0.4857 1.00000 317 -0.4465 1.00000 318 -0.4395 1.00000 319 -0.4318 1.00000 320 -0.4063 1.00000 321 -0.3785 1.00000 322 -0.3698 1.00000 323 -0.3356 1.00000 324 -0.3298 1.00000 325 -0.3147 1.00000 326 -0.3082 1.00000 327 -0.3036 1.00000 328 -0.2916 1.00001 329 -0.2880 1.00002 330 -0.2573 1.00059 331 -0.2542 1.00080 332 -0.2471 1.00152 333 -0.2408 1.00256 334 -0.2324 1.00486 335 -0.2275 1.00684 336 -0.1883 1.03525 337 -0.1419 0.76675 338 -0.1173 0.36912 339 -0.1113 0.27505 340 -0.1022 0.15343 341 -0.0608 -0.03489 342 -0.0512 -0.02860 343 -0.0466 -0.02440 344 -0.0445 -0.02242 345 -0.0383 -0.01694 346 -0.0335 -0.01317 347 -0.0097 -0.00259 348 -0.0072 -0.00212 349 0.1116 -0.00000 350 0.1441 -0.00000 351 0.1481 -0.00000 352 0.1827 -0.00000 353 0.1885 -0.00000 354 0.2109 -0.00000 355 0.2169 -0.00000 356 0.2224 -0.00000 357 0.4142 -0.00000 358 0.5306 -0.00000 359 0.5519 -0.00000 360 0.5546 -0.00000 361 0.6475 -0.00000 362 0.6883 -0.00000 363 0.7293 -0.00000 364 0.7362 -0.00000 365 0.7818 -0.00000 366 0.8872 -0.00000 367 1.3576 0.00000 368 1.4872 0.00000 369 1.4939 0.00000 370 1.5589 0.00000 371 1.6544 0.00000 372 1.7567 0.00000 373 1.8017 0.00000 374 1.8607 0.00000 375 1.8625 0.00000 376 1.9451 0.00000 377 2.0463 0.00000 378 2.1816 0.00000 379 2.1923 0.00000 380 2.3643 0.00000 381 2.3737 0.00000 382 2.8161 0.00000 383 2.8498 0.00000 384 2.8691 0.00000 385 2.8978 0.00000 386 3.0424 0.00000 387 3.1501 0.00000 388 3.4057 0.00000 389 3.4078 0.00000 390 3.4356 0.00000 391 3.4574 0.00000 392 3.8368 0.00000 393 3.8792 0.00000 394 3.9648 0.00000 395 4.0428 0.00000 396 4.1152 0.00000 397 4.1775 0.00000 398 4.2035 0.00000 399 4.3261 0.00000 400 4.3447 0.00000 401 4.6841 0.00000 402 4.8804 0.00000 403 5.0650 0.00000 404 5.1362 0.00000 405 5.1398 0.00000 406 5.2308 0.00000 407 5.2861 0.00000 408 5.3469 0.00000 409 5.4140 0.00000 410 5.4600 0.00000 411 5.5331 0.00000 412 5.5792 0.00000 413 5.6122 0.00000 414 5.7278 0.00000 415 5.7911 0.00000 416 5.8281 0.00000 417 5.8685 0.00000 418 5.9161 0.00000 419 5.9535 0.00000 420 6.0167 0.00000 421 6.0541 0.00000 422 6.0695 0.00000 423 6.0749 0.00000 424 6.0859 0.00000 425 6.1220 0.00000 426 6.1428 0.00000 427 6.1973 0.00000 428 6.2129 0.00000 429 6.2839 0.00000 430 6.4049 0.00000 431 6.4559 0.00000 432 6.5073 0.00000 433 6.5583 0.00000 434 6.6588 0.00000 435 6.7713 0.00000 436 6.8176 0.00000 437 6.8367 0.00000 438 6.8519 0.00000 439 6.8726 0.00000 440 6.8822 0.00000 441 6.9269 0.00000 442 6.9574 0.00000 443 6.9881 0.00000 444 7.0244 0.00000 445 7.1204 0.00000 446 7.1966 0.00000 447 7.3992 0.00000 448 8.4020 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.4446 1.00000 2 -22.0867 1.00000 3 -21.2327 1.00000 4 -21.0786 1.00000 5 -10.6737 1.00000 6 -9.8448 1.00000 7 -9.4759 1.00000 8 -9.1557 1.00000 9 -8.7963 1.00000 10 -8.1879 1.00000 11 -8.1832 1.00000 12 -8.1250 1.00000 13 -7.4925 1.00000 14 -7.3268 1.00000 15 -7.2934 1.00000 16 -7.2840 1.00000 17 -7.1673 1.00000 18 -7.0084 1.00000 19 -6.9700 1.00000 20 -6.9635 1.00000 21 -6.9573 1.00000 22 -6.9534 1.00000 23 -6.7851 1.00000 24 -6.7795 1.00000 25 -6.7676 1.00000 26 -6.7476 1.00000 27 -6.7220 1.00000 28 -6.6336 1.00000 29 -6.6186 1.00000 30 -6.6158 1.00000 31 -6.5785 1.00000 32 -6.5535 1.00000 33 -6.5493 1.00000 34 -6.4579 1.00000 35 -6.4499 1.00000 36 -6.4232 1.00000 37 -6.3407 1.00000 38 -6.3383 1.00000 39 -6.3324 1.00000 40 -6.2335 1.00000 41 -6.2213 1.00000 42 -6.2153 1.00000 43 -6.1936 1.00000 44 -6.1877 1.00000 45 -6.0890 1.00000 46 -6.0821 1.00000 47 -6.0703 1.00000 48 -6.0338 1.00000 49 -5.9803 1.00000 50 -5.9785 1.00000 51 -5.9147 1.00000 52 -5.9059 1.00000 53 -5.8874 1.00000 54 -5.8822 1.00000 55 -5.8660 1.00000 56 -5.8615 1.00000 57 -5.8494 1.00000 58 -5.8372 1.00000 59 -5.8202 1.00000 60 -5.8170 1.00000 61 -5.8119 1.00000 62 -5.8103 1.00000 63 -5.8031 1.00000 64 -5.7986 1.00000 65 -5.7338 1.00000 66 -5.7255 1.00000 67 -5.6596 1.00000 68 -5.6471 1.00000 69 -5.6039 1.00000 70 -5.5857 1.00000 71 -5.5547 1.00000 72 -5.5173 1.00000 73 -5.4765 1.00000 74 -5.4625 1.00000 75 -5.4610 1.00000 76 -5.3938 1.00000 77 -5.3902 1.00000 78 -5.3755 1.00000 79 -5.2756 1.00000 80 -5.2724 1.00000 81 -5.1622 1.00000 82 -5.1592 1.00000 83 -5.0942 1.00000 84 -5.0852 1.00000 85 -5.0500 1.00000 86 -5.0415 1.00000 87 -5.0375 1.00000 88 -4.9564 1.00000 89 -4.9454 1.00000 90 -4.9283 1.00000 91 -4.9169 1.00000 92 -4.8855 1.00000 93 -4.8717 1.00000 94 -4.8534 1.00000 95 -4.8466 1.00000 96 -4.8313 1.00000 97 -4.7708 1.00000 98 -4.7526 1.00000 99 -4.7258 1.00000 100 -4.6934 1.00000 101 -4.6767 1.00000 102 -4.6470 1.00000 103 -4.6450 1.00000 104 -4.6155 1.00000 105 -4.6111 1.00000 106 -4.5857 1.00000 107 -4.5762 1.00000 108 -4.5412 1.00000 109 -4.4936 1.00000 110 -4.4858 1.00000 111 -4.4645 1.00000 112 -4.4530 1.00000 113 -4.4294 1.00000 114 -4.4179 1.00000 115 -4.3725 1.00000 116 -4.3644 1.00000 117 -4.3247 1.00000 118 -4.2734 1.00000 119 -4.2344 1.00000 120 -4.2294 1.00000 121 -4.2076 1.00000 122 -4.1872 1.00000 123 -4.1614 1.00000 124 -4.1174 1.00000 125 -4.0937 1.00000 126 -4.0445 1.00000 127 -4.0342 1.00000 128 -4.0292 1.00000 129 -4.0193 1.00000 130 -3.9989 1.00000 131 -3.9947 1.00000 132 -3.9729 1.00000 133 -3.9324 1.00000 134 -3.9234 1.00000 135 -3.9215 1.00000 136 -3.9173 1.00000 137 -3.9023 1.00000 138 -3.8735 1.00000 139 -3.8592 1.00000 140 -3.8470 1.00000 141 -3.8271 1.00000 142 -3.8104 1.00000 143 -3.7991 1.00000 144 -3.7832 1.00000 145 -3.7509 1.00000 146 -3.7298 1.00000 147 -3.7233 1.00000 148 -3.6423 1.00000 149 -3.6320 1.00000 150 -3.6233 1.00000 151 -3.6156 1.00000 152 -3.6068 1.00000 153 -3.6029 1.00000 154 -3.5855 1.00000 155 -3.5472 1.00000 156 -3.5333 1.00000 157 -3.5210 1.00000 158 -3.4977 1.00000 159 -3.4938 1.00000 160 -3.4626 1.00000 161 -3.4583 1.00000 162 -3.4375 1.00000 163 -3.4282 1.00000 164 -3.4191 1.00000 165 -3.4157 1.00000 166 -3.4082 1.00000 167 -3.3989 1.00000 168 -3.3874 1.00000 169 -3.3713 1.00000 170 -3.3632 1.00000 171 -3.3530 1.00000 172 -3.3055 1.00000 173 -3.2971 1.00000 174 -3.2822 1.00000 175 -3.2722 1.00000 176 -3.2675 1.00000 177 -3.2503 1.00000 178 -3.2385 1.00000 179 -3.2335 1.00000 180 -3.2179 1.00000 181 -3.2104 1.00000 182 -3.2061 1.00000 183 -3.1581 1.00000 184 -3.1458 1.00000 185 -3.1338 1.00000 186 -3.1138 1.00000 187 -3.1091 1.00000 188 -3.0909 1.00000 189 -3.0763 1.00000 190 -3.0717 1.00000 191 -3.0584 1.00000 192 -3.0551 1.00000 193 -3.0474 1.00000 194 -3.0409 1.00000 195 -3.0267 1.00000 196 -3.0217 1.00000 197 -3.0174 1.00000 198 -3.0038 1.00000 199 -2.9635 1.00000 200 -2.9503 1.00000 201 -2.8689 1.00000 202 -2.8519 1.00000 203 -2.8432 1.00000 204 -2.7791 1.00000 205 -2.7651 1.00000 206 -2.7580 1.00000 207 -2.7426 1.00000 208 -2.7418 1.00000 209 -2.7035 1.00000 210 -2.6617 1.00000 211 -2.6487 1.00000 212 -2.6297 1.00000 213 -2.6263 1.00000 214 -2.6153 1.00000 215 -2.5995 1.00000 216 -2.4823 1.00000 217 -2.4744 1.00000 218 -2.4650 1.00000 219 -2.4610 1.00000 220 -2.4443 1.00000 221 -2.4244 1.00000 222 -2.3112 1.00000 223 -2.3069 1.00000 224 -2.3012 1.00000 225 -2.2956 1.00000 226 -2.2908 1.00000 227 -2.2883 1.00000 228 -2.2808 1.00000 229 -2.2755 1.00000 230 -2.2648 1.00000 231 -2.2563 1.00000 232 -2.2441 1.00000 233 -2.2157 1.00000 234 -2.1979 1.00000 235 -2.1836 1.00000 236 -2.1751 1.00000 237 -2.1682 1.00000 238 -2.0958 1.00000 239 -2.0874 1.00000 240 -2.0817 1.00000 241 -2.0775 1.00000 242 -2.0353 1.00000 243 -2.0207 1.00000 244 -1.9985 1.00000 245 -1.9490 1.00000 246 -1.9122 1.00000 247 -1.8849 1.00000 248 -1.8815 1.00000 249 -1.8444 1.00000 250 -1.8331 1.00000 251 -1.8141 1.00000 252 -1.8077 1.00000 253 -1.7326 1.00000 254 -1.7269 1.00000 255 -1.7067 1.00000 256 -1.6910 1.00000 257 -1.6278 1.00000 258 -1.6244 1.00000 259 -1.5433 1.00000 260 -1.5302 1.00000 261 -1.5221 1.00000 262 -1.5033 1.00000 263 -1.4916 1.00000 264 -1.4832 1.00000 265 -1.4791 1.00000 266 -1.4417 1.00000 267 -1.4291 1.00000 268 -1.3511 1.00000 269 -1.3363 1.00000 270 -1.3195 1.00000 271 -1.3131 1.00000 272 -1.3052 1.00000 273 -1.2939 1.00000 274 -1.2631 1.00000 275 -1.2592 1.00000 276 -1.2426 1.00000 277 -1.2357 1.00000 278 -1.2263 1.00000 279 -1.2206 1.00000 280 -1.2141 1.00000 281 -1.1903 1.00000 282 -1.1823 1.00000 283 -1.1693 1.00000 284 -1.1499 1.00000 285 -1.1261 1.00000 286 -1.1164 1.00000 287 -1.1010 1.00000 288 -1.0718 1.00000 289 -1.0467 1.00000 290 -1.0222 1.00000 291 -1.0173 1.00000 292 -0.9764 1.00000 293 -0.9625 1.00000 294 -0.9598 1.00000 295 -0.9550 1.00000 296 -0.9423 1.00000 297 -0.9161 1.00000 298 -0.8078 1.00000 299 -0.7932 1.00000 300 -0.7629 1.00000 301 -0.7504 1.00000 302 -0.7368 1.00000 303 -0.7339 1.00000 304 -0.7151 1.00000 305 -0.6898 1.00000 306 -0.6670 1.00000 307 -0.6354 1.00000 308 -0.6219 1.00000 309 -0.6034 1.00000 310 -0.5690 1.00000 311 -0.5542 1.00000 312 -0.5504 1.00000 313 -0.5375 1.00000 314 -0.5038 1.00000 315 -0.4872 1.00000 316 -0.4828 1.00000 317 -0.4460 1.00000 318 -0.4386 1.00000 319 -0.4317 1.00000 320 -0.4085 1.00000 321 -0.3756 1.00000 322 -0.3715 1.00000 323 -0.3407 1.00000 324 -0.3323 1.00000 325 -0.3122 1.00000 326 -0.3097 1.00000 327 -0.2997 1.00000 328 -0.2918 1.00001 329 -0.2891 1.00002 330 -0.2580 1.00056 331 -0.2530 1.00090 332 -0.2453 1.00177 333 -0.2438 1.00200 334 -0.2310 1.00538 335 -0.2240 1.00860 336 -0.1816 1.03383 337 -0.1401 0.74021 338 -0.1145 0.32485 339 -0.1102 0.25828 340 -0.1006 0.13469 341 -0.0595 -0.03439 342 -0.0516 -0.02888 343 -0.0473 -0.02507 344 -0.0435 -0.02155 345 -0.0391 -0.01762 346 -0.0362 -0.01527 347 -0.0102 -0.00270 348 -0.0071 -0.00211 349 0.1095 -0.00000 350 0.1386 -0.00000 351 0.1484 -0.00000 352 0.1825 -0.00000 353 0.1876 -0.00000 354 0.2111 -0.00000 355 0.2170 -0.00000 356 0.2229 -0.00000 357 0.4149 -0.00000 358 0.5307 -0.00000 359 0.5515 -0.00000 360 0.5538 -0.00000 361 0.6483 -0.00000 362 0.6877 -0.00000 363 0.7294 -0.00000 364 0.7389 -0.00000 365 0.7901 -0.00000 366 0.8841 -0.00000 367 1.3547 0.00000 368 1.4863 0.00000 369 1.4937 0.00000 370 1.5620 0.00000 371 1.6530 0.00000 372 1.7569 0.00000 373 1.7997 0.00000 374 1.8602 0.00000 375 1.8623 0.00000 376 1.9444 0.00000 377 2.0532 0.00000 378 2.1825 0.00000 379 2.1883 0.00000 380 2.3639 0.00000 381 2.3700 0.00000 382 2.8171 0.00000 383 2.8507 0.00000 384 2.8654 0.00000 385 2.8999 0.00000 386 3.0429 0.00000 387 3.1394 0.00000 388 3.4066 0.00000 389 3.4080 0.00000 390 3.4361 0.00000 391 3.4515 0.00000 392 3.8365 0.00000 393 3.8710 0.00000 394 3.9977 0.00000 395 4.0311 0.00000 396 4.1077 0.00000 397 4.1764 0.00000 398 4.2117 0.00000 399 4.3276 0.00000 400 4.3460 0.00000 401 4.6587 0.00000 402 4.8755 0.00000 403 5.0993 0.00000 404 5.1377 0.00000 405 5.1416 0.00000 406 5.2463 0.00000 407 5.3120 0.00000 408 5.3389 0.00000 409 5.4341 0.00000 410 5.4660 0.00000 411 5.5401 0.00000 412 5.5796 0.00000 413 5.6172 0.00000 414 5.7377 0.00000 415 5.7821 0.00000 416 5.8134 0.00000 417 5.8409 0.00000 418 5.8727 0.00000 419 5.9412 0.00000 420 6.0054 0.00000 421 6.0233 0.00000 422 6.0577 0.00000 423 6.0708 0.00000 424 6.0783 0.00000 425 6.0918 0.00000 426 6.1370 0.00000 427 6.1800 0.00000 428 6.2383 0.00000 429 6.2906 0.00000 430 6.4122 0.00000 431 6.4804 0.00000 432 6.5332 0.00000 433 6.5794 0.00000 434 6.6129 0.00000 435 6.7571 0.00000 436 6.8158 0.00000 437 6.8421 0.00000 438 6.8546 0.00000 439 6.8807 0.00000 440 6.9317 0.00000 441 6.9604 0.00000 442 7.0071 0.00000 443 7.0480 0.00000 444 7.0956 0.00000 445 7.2052 0.00000 446 7.4431 0.00000 447 8.2035 0.00000 448 8.5115 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.4446 1.00000 2 -22.0866 1.00000 3 -21.2327 1.00000 4 -21.0786 1.00000 5 -10.6737 1.00000 6 -9.8450 1.00000 7 -9.4760 1.00000 8 -9.1560 1.00000 9 -8.7963 1.00000 10 -8.1857 1.00000 11 -8.1844 1.00000 12 -8.1249 1.00000 13 -7.4941 1.00000 14 -7.3223 1.00000 15 -7.2948 1.00000 16 -7.2838 1.00000 17 -7.1673 1.00000 18 -7.0075 1.00000 19 -6.9696 1.00000 20 -6.9630 1.00000 21 -6.9575 1.00000 22 -6.9541 1.00000 23 -6.7975 1.00000 24 -6.7762 1.00000 25 -6.7668 1.00000 26 -6.7451 1.00000 27 -6.7220 1.00000 28 -6.6379 1.00000 29 -6.6206 1.00000 30 -6.6152 1.00000 31 -6.5782 1.00000 32 -6.5522 1.00000 33 -6.5461 1.00000 34 -6.4560 1.00000 35 -6.4545 1.00000 36 -6.4192 1.00000 37 -6.3384 1.00000 38 -6.3351 1.00000 39 -6.3321 1.00000 40 -6.2302 1.00000 41 -6.2229 1.00000 42 -6.2169 1.00000 43 -6.1942 1.00000 44 -6.1920 1.00000 45 -6.0867 1.00000 46 -6.0849 1.00000 47 -6.0680 1.00000 48 -6.0320 1.00000 49 -5.9831 1.00000 50 -5.9797 1.00000 51 -5.9058 1.00000 52 -5.9029 1.00000 53 -5.8903 1.00000 54 -5.8810 1.00000 55 -5.8654 1.00000 56 -5.8636 1.00000 57 -5.8419 1.00000 58 -5.8379 1.00000 59 -5.8283 1.00000 60 -5.8183 1.00000 61 -5.8135 1.00000 62 -5.8085 1.00000 63 -5.8020 1.00000 64 -5.7981 1.00000 65 -5.7305 1.00000 66 -5.7278 1.00000 67 -5.6610 1.00000 68 -5.6465 1.00000 69 -5.6072 1.00000 70 -5.5897 1.00000 71 -5.5581 1.00000 72 -5.5054 1.00000 73 -5.4783 1.00000 74 -5.4643 1.00000 75 -5.4614 1.00000 76 -5.3949 1.00000 77 -5.3893 1.00000 78 -5.3777 1.00000 79 -5.2728 1.00000 80 -5.2703 1.00000 81 -5.1625 1.00000 82 -5.1585 1.00000 83 -5.1027 1.00000 84 -5.0877 1.00000 85 -5.0527 1.00000 86 -5.0424 1.00000 87 -5.0332 1.00000 88 -4.9583 1.00000 89 -4.9441 1.00000 90 -4.9325 1.00000 91 -4.9152 1.00000 92 -4.8840 1.00000 93 -4.8742 1.00000 94 -4.8552 1.00000 95 -4.8486 1.00000 96 -4.8169 1.00000 97 -4.7879 1.00000 98 -4.7479 1.00000 99 -4.7291 1.00000 100 -4.6932 1.00000 101 -4.6658 1.00000 102 -4.6470 1.00000 103 -4.6369 1.00000 104 -4.6156 1.00000 105 -4.6088 1.00000 106 -4.5856 1.00000 107 -4.5642 1.00000 108 -4.5436 1.00000 109 -4.5008 1.00000 110 -4.4797 1.00000 111 -4.4739 1.00000 112 -4.4573 1.00000 113 -4.4295 1.00000 114 -4.4169 1.00000 115 -4.3761 1.00000 116 -4.3647 1.00000 117 -4.3217 1.00000 118 -4.2735 1.00000 119 -4.2369 1.00000 120 -4.2326 1.00000 121 -4.2062 1.00000 122 -4.1862 1.00000 123 -4.1571 1.00000 124 -4.1169 1.00000 125 -4.0933 1.00000 126 -4.0442 1.00000 127 -4.0304 1.00000 128 -4.0278 1.00000 129 -4.0201 1.00000 130 -3.9981 1.00000 131 -3.9925 1.00000 132 -3.9783 1.00000 133 -3.9333 1.00000 134 -3.9264 1.00000 135 -3.9216 1.00000 136 -3.9121 1.00000 137 -3.8957 1.00000 138 -3.8650 1.00000 139 -3.8567 1.00000 140 -3.8489 1.00000 141 -3.8249 1.00000 142 -3.8158 1.00000 143 -3.8018 1.00000 144 -3.7936 1.00000 145 -3.7594 1.00000 146 -3.7509 1.00000 147 -3.7189 1.00000 148 -3.6432 1.00000 149 -3.6314 1.00000 150 -3.6265 1.00000 151 -3.6145 1.00000 152 -3.6041 1.00000 153 -3.5976 1.00000 154 -3.5840 1.00000 155 -3.5403 1.00000 156 -3.5324 1.00000 157 -3.5173 1.00000 158 -3.5004 1.00000 159 -3.4977 1.00000 160 -3.4674 1.00000 161 -3.4513 1.00000 162 -3.4372 1.00000 163 -3.4290 1.00000 164 -3.4224 1.00000 165 -3.4172 1.00000 166 -3.4063 1.00000 167 -3.3992 1.00000 168 -3.3937 1.00000 169 -3.3769 1.00000 170 -3.3600 1.00000 171 -3.3540 1.00000 172 -3.3067 1.00000 173 -3.3019 1.00000 174 -3.2862 1.00000 175 -3.2675 1.00000 176 -3.2612 1.00000 177 -3.2513 1.00000 178 -3.2453 1.00000 179 -3.2323 1.00000 180 -3.2170 1.00000 181 -3.2093 1.00000 182 -3.2035 1.00000 183 -3.1613 1.00000 184 -3.1484 1.00000 185 -3.1344 1.00000 186 -3.1124 1.00000 187 -3.0982 1.00000 188 -3.0900 1.00000 189 -3.0783 1.00000 190 -3.0701 1.00000 191 -3.0630 1.00000 192 -3.0561 1.00000 193 -3.0428 1.00000 194 -3.0366 1.00000 195 -3.0212 1.00000 196 -3.0180 1.00000 197 -3.0151 1.00000 198 -2.9985 1.00000 199 -2.9768 1.00000 200 -2.9507 1.00000 201 -2.8638 1.00000 202 -2.8564 1.00000 203 -2.8361 1.00000 204 -2.7783 1.00000 205 -2.7724 1.00000 206 -2.7541 1.00000 207 -2.7437 1.00000 208 -2.7343 1.00000 209 -2.7182 1.00000 210 -2.6671 1.00000 211 -2.6492 1.00000 212 -2.6383 1.00000 213 -2.6279 1.00000 214 -2.6107 1.00000 215 -2.6055 1.00000 216 -2.4833 1.00000 217 -2.4752 1.00000 218 -2.4635 1.00000 219 -2.4606 1.00000 220 -2.4486 1.00000 221 -2.4104 1.00000 222 -2.3120 1.00000 223 -2.3044 1.00000 224 -2.2984 1.00000 225 -2.2934 1.00000 226 -2.2884 1.00000 227 -2.2857 1.00000 228 -2.2815 1.00000 229 -2.2759 1.00000 230 -2.2667 1.00000 231 -2.2569 1.00000 232 -2.2364 1.00000 233 -2.2149 1.00000 234 -2.1928 1.00000 235 -2.1896 1.00000 236 -2.1722 1.00000 237 -2.1668 1.00000 238 -2.0949 1.00000 239 -2.0910 1.00000 240 -2.0787 1.00000 241 -2.0747 1.00000 242 -2.0339 1.00000 243 -2.0193 1.00000 244 -2.0111 1.00000 245 -1.9455 1.00000 246 -1.9115 1.00000 247 -1.8847 1.00000 248 -1.8774 1.00000 249 -1.8392 1.00000 250 -1.8288 1.00000 251 -1.8234 1.00000 252 -1.8131 1.00000 253 -1.7335 1.00000 254 -1.7237 1.00000 255 -1.7026 1.00000 256 -1.6969 1.00000 257 -1.6284 1.00000 258 -1.6204 1.00000 259 -1.5513 1.00000 260 -1.5286 1.00000 261 -1.5252 1.00000 262 -1.5016 1.00000 263 -1.4958 1.00000 264 -1.4813 1.00000 265 -1.4785 1.00000 266 -1.4393 1.00000 267 -1.4280 1.00000 268 -1.3482 1.00000 269 -1.3374 1.00000 270 -1.3229 1.00000 271 -1.3146 1.00000 272 -1.3087 1.00000 273 -1.2946 1.00000 274 -1.2608 1.00000 275 -1.2545 1.00000 276 -1.2391 1.00000 277 -1.2286 1.00000 278 -1.2219 1.00000 279 -1.2180 1.00000 280 -1.2121 1.00000 281 -1.1875 1.00000 282 -1.1828 1.00000 283 -1.1721 1.00000 284 -1.1508 1.00000 285 -1.1258 1.00000 286 -1.1153 1.00000 287 -1.1011 1.00000 288 -1.0752 1.00000 289 -1.0628 1.00000 290 -1.0224 1.00000 291 -1.0182 1.00000 292 -0.9742 1.00000 293 -0.9622 1.00000 294 -0.9576 1.00000 295 -0.9541 1.00000 296 -0.9380 1.00000 297 -0.9147 1.00000 298 -0.8045 1.00000 299 -0.7928 1.00000 300 -0.7787 1.00000 301 -0.7484 1.00000 302 -0.7404 1.00000 303 -0.7340 1.00000 304 -0.6967 1.00000 305 -0.6882 1.00000 306 -0.6741 1.00000 307 -0.6322 1.00000 308 -0.6209 1.00000 309 -0.6034 1.00000 310 -0.5647 1.00000 311 -0.5552 1.00000 312 -0.5502 1.00000 313 -0.5403 1.00000 314 -0.5039 1.00000 315 -0.4902 1.00000 316 -0.4895 1.00000 317 -0.4434 1.00000 318 -0.4392 1.00000 319 -0.4337 1.00000 320 -0.4081 1.00000 321 -0.3770 1.00000 322 -0.3720 1.00000 323 -0.3395 1.00000 324 -0.3294 1.00000 325 -0.3194 1.00000 326 -0.3128 1.00000 327 -0.3004 1.00000 328 -0.2888 1.00002 329 -0.2867 1.00002 330 -0.2569 1.00062 331 -0.2534 1.00086 332 -0.2458 1.00170 333 -0.2422 1.00229 334 -0.2336 1.00446 335 -0.2216 1.01000 336 -0.1941 1.03253 337 -0.1392 0.72809 338 -0.1166 0.35737 339 -0.1082 0.23056 340 -0.0989 0.11672 341 -0.0576 -0.03339 342 -0.0488 -0.02643 343 -0.0426 -0.02072 344 -0.0408 -0.01910 345 -0.0367 -0.01566 346 -0.0332 -0.01300 347 -0.0100 -0.00266 348 -0.0064 -0.00198 349 0.1309 -0.00000 350 0.1431 -0.00000 351 0.1489 -0.00000 352 0.1744 -0.00000 353 0.1846 -0.00000 354 0.2045 -0.00000 355 0.2181 -0.00000 356 0.2222 -0.00000 357 0.4045 -0.00000 358 0.5371 -0.00000 359 0.5527 -0.00000 360 0.5537 -0.00000 361 0.6561 -0.00000 362 0.6748 -0.00000 363 0.7319 -0.00000 364 0.7364 -0.00000 365 0.7941 -0.00000 366 0.8645 -0.00000 367 1.3570 0.00000 368 1.4912 0.00000 369 1.4937 0.00000 370 1.5398 0.00000 371 1.6653 0.00000 372 1.7682 0.00000 373 1.8013 0.00000 374 1.8585 0.00000 375 1.8624 0.00000 376 1.9653 0.00000 377 2.0349 0.00000 378 2.1781 0.00000 379 2.1869 0.00000 380 2.3614 0.00000 381 2.3694 0.00000 382 2.8245 0.00000 383 2.8488 0.00000 384 2.8653 0.00000 385 2.8902 0.00000 386 3.0218 0.00000 387 3.1733 0.00000 388 3.4055 0.00000 389 3.4096 0.00000 390 3.4218 0.00000 391 3.4582 0.00000 392 3.8499 0.00000 393 3.8912 0.00000 394 3.9602 0.00000 395 4.0152 0.00000 396 4.1318 0.00000 397 4.1713 0.00000 398 4.1912 0.00000 399 4.3343 0.00000 400 4.3495 0.00000 401 4.6540 0.00000 402 4.8781 0.00000 403 5.1232 0.00000 404 5.1370 0.00000 405 5.1664 0.00000 406 5.2195 0.00000 407 5.3075 0.00000 408 5.3499 0.00000 409 5.4196 0.00000 410 5.4803 0.00000 411 5.5324 0.00000 412 5.5682 0.00000 413 5.5912 0.00000 414 5.7236 0.00000 415 5.7859 0.00000 416 5.8394 0.00000 417 5.8586 0.00000 418 5.8708 0.00000 419 5.9280 0.00000 420 6.0121 0.00000 421 6.0352 0.00000 422 6.0546 0.00000 423 6.0697 0.00000 424 6.0822 0.00000 425 6.0897 0.00000 426 6.1024 0.00000 427 6.1899 0.00000 428 6.2085 0.00000 429 6.2772 0.00000 430 6.4112 0.00000 431 6.4523 0.00000 432 6.5163 0.00000 433 6.6252 0.00000 434 6.6962 0.00000 435 6.7480 0.00000 436 6.7914 0.00000 437 6.8278 0.00000 438 6.8634 0.00000 439 6.8729 0.00000 440 6.8929 0.00000 441 6.9796 0.00000 442 7.0159 0.00000 443 7.0655 0.00000 444 7.0827 0.00000 445 7.1986 0.00000 446 7.2495 0.00000 447 7.8686 0.00000 448 8.6239 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.4446 1.00000 2 -22.0867 1.00000 3 -21.2327 1.00000 4 -21.0786 1.00000 5 -10.6737 1.00000 6 -9.8449 1.00000 7 -9.1570 1.00000 8 -9.0171 1.00000 9 -9.0085 1.00000 10 -9.0066 1.00000 11 -7.6975 1.00000 12 -7.6751 1.00000 13 -7.6708 1.00000 14 -7.3324 1.00000 15 -7.3164 1.00000 16 -7.3062 1.00000 17 -7.2849 1.00000 18 -6.8603 1.00000 19 -6.8422 1.00000 20 -6.8393 1.00000 21 -6.8367 1.00000 22 -6.8340 1.00000 23 -6.8264 1.00000 24 -6.7691 1.00000 25 -6.7491 1.00000 26 -6.6417 1.00000 27 -6.5754 1.00000 28 -6.5559 1.00000 29 -6.5515 1.00000 30 -6.5441 1.00000 31 -6.5393 1.00000 32 -6.5360 1.00000 33 -6.4812 1.00000 34 -6.4780 1.00000 35 -6.4737 1.00000 36 -6.4719 1.00000 37 -6.4689 1.00000 38 -6.4625 1.00000 39 -6.3443 1.00000 40 -6.3375 1.00000 41 -6.3299 1.00000 42 -6.3254 1.00000 43 -6.3211 1.00000 44 -6.3169 1.00000 45 -6.2759 1.00000 46 -6.2725 1.00000 47 -6.2677 1.00000 48 -6.0373 1.00000 49 -6.0334 1.00000 50 -6.0297 1.00000 51 -6.0252 1.00000 52 -6.0243 1.00000 53 -6.0196 1.00000 54 -5.9132 1.00000 55 -5.9047 1.00000 56 -5.8985 1.00000 57 -5.8662 1.00000 58 -5.8428 1.00000 59 -5.8369 1.00000 60 -5.8341 1.00000 61 -5.8336 1.00000 62 -5.8305 1.00000 63 -5.5909 1.00000 64 -5.5486 1.00000 65 -5.5468 1.00000 66 -5.5401 1.00000 67 -5.5358 1.00000 68 -5.5348 1.00000 69 -5.5318 1.00000 70 -5.5290 1.00000 71 -5.5248 1.00000 72 -5.5067 1.00000 73 -5.4923 1.00000 74 -5.4873 1.00000 75 -5.4181 1.00000 76 -5.4005 1.00000 77 -5.3964 1.00000 78 -5.3856 1.00000 79 -5.3825 1.00000 80 -5.3792 1.00000 81 -5.3734 1.00000 82 -5.2722 1.00000 83 -5.2675 1.00000 84 -5.2490 1.00000 85 -5.0716 1.00000 86 -5.0416 1.00000 87 -5.0310 1.00000 88 -4.9393 1.00000 89 -4.9273 1.00000 90 -4.9188 1.00000 91 -4.9160 1.00000 92 -4.9122 1.00000 93 -4.9077 1.00000 94 -4.8967 1.00000 95 -4.8887 1.00000 96 -4.8866 1.00000 97 -4.8800 1.00000 98 -4.8746 1.00000 99 -4.7811 1.00000 100 -4.7642 1.00000 101 -4.7622 1.00000 102 -4.7215 1.00000 103 -4.6483 1.00000 104 -4.5877 1.00000 105 -4.5797 1.00000 106 -4.5694 1.00000 107 -4.5626 1.00000 108 -4.5558 1.00000 109 -4.5512 1.00000 110 -4.5216 1.00000 111 -4.4171 1.00000 112 -4.4143 1.00000 113 -4.4004 1.00000 114 -4.3137 1.00000 115 -4.2984 1.00000 116 -4.2740 1.00000 117 -4.2609 1.00000 118 -4.1976 1.00000 119 -4.1917 1.00000 120 -4.1899 1.00000 121 -4.1863 1.00000 122 -4.1841 1.00000 123 -4.1820 1.00000 124 -4.1800 1.00000 125 -4.1732 1.00000 126 -4.1695 1.00000 127 -4.1651 1.00000 128 -4.1561 1.00000 129 -4.0949 1.00000 130 -3.9982 1.00000 131 -3.9162 1.00000 132 -3.8990 1.00000 133 -3.8910 1.00000 134 -3.8703 1.00000 135 -3.8674 1.00000 136 -3.8596 1.00000 137 -3.8563 1.00000 138 -3.8367 1.00000 139 -3.8192 1.00000 140 -3.7998 1.00000 141 -3.7887 1.00000 142 -3.7242 1.00000 143 -3.7202 1.00000 144 -3.7166 1.00000 145 -3.7128 1.00000 146 -3.7049 1.00000 147 -3.7026 1.00000 148 -3.6239 1.00000 149 -3.6178 1.00000 150 -3.6132 1.00000 151 -3.6102 1.00000 152 -3.6094 1.00000 153 -3.6055 1.00000 154 -3.5994 1.00000 155 -3.5804 1.00000 156 -3.5731 1.00000 157 -3.5512 1.00000 158 -3.5476 1.00000 159 -3.5325 1.00000 160 -3.5286 1.00000 161 -3.5192 1.00000 162 -3.5033 1.00000 163 -3.4740 1.00000 164 -3.4641 1.00000 165 -3.4449 1.00000 166 -3.4346 1.00000 167 -3.4086 1.00000 168 -3.3986 1.00000 169 -3.3659 1.00000 170 -3.3336 1.00000 171 -3.3274 1.00000 172 -3.3222 1.00000 173 -3.3162 1.00000 174 -3.3133 1.00000 175 -3.3098 1.00000 176 -3.3037 1.00000 177 -3.3015 1.00000 178 -3.2888 1.00000 179 -3.2795 1.00000 180 -3.2769 1.00000 181 -3.2623 1.00000 182 -3.2326 1.00000 183 -3.2302 1.00000 184 -3.2233 1.00000 185 -3.1843 1.00000 186 -3.1797 1.00000 187 -3.1690 1.00000 188 -3.1503 1.00000 189 -3.1470 1.00000 190 -3.1346 1.00000 191 -3.0987 1.00000 192 -3.0775 1.00000 193 -3.0232 1.00000 194 -3.0071 1.00000 195 -3.0031 1.00000 196 -2.9972 1.00000 197 -2.9862 1.00000 198 -2.8893 1.00000 199 -2.8867 1.00000 200 -2.8819 1.00000 201 -2.8790 1.00000 202 -2.8732 1.00000 203 -2.8522 1.00000 204 -2.8193 1.00000 205 -2.8110 1.00000 206 -2.7736 1.00000 207 -2.7346 1.00000 208 -2.7058 1.00000 209 -2.6986 1.00000 210 -2.6524 1.00000 211 -2.6084 1.00000 212 -2.5891 1.00000 213 -2.5840 1.00000 214 -2.3393 1.00000 215 -2.3260 1.00000 216 -2.3204 1.00000 217 -2.2636 1.00000 218 -2.2555 1.00000 219 -2.2468 1.00000 220 -2.2443 1.00000 221 -2.2395 1.00000 222 -2.2323 1.00000 223 -2.2161 1.00000 224 -2.2056 1.00000 225 -2.2002 1.00000 226 -2.1654 1.00000 227 -2.1521 1.00000 228 -2.1432 1.00000 229 -2.1289 1.00000 230 -2.1149 1.00000 231 -2.1028 1.00000 232 -2.0948 1.00000 233 -2.0914 1.00000 234 -2.0880 1.00000 235 -2.0758 1.00000 236 -2.0679 1.00000 237 -2.0573 1.00000 238 -2.0524 1.00000 239 -1.9863 1.00000 240 -1.9759 1.00000 241 -1.9675 1.00000 242 -1.9638 1.00000 243 -1.9600 1.00000 244 -1.9513 1.00000 245 -1.9353 1.00000 246 -1.9278 1.00000 247 -1.8629 1.00000 248 -1.8386 1.00000 249 -1.8312 1.00000 250 -1.8260 1.00000 251 -1.8209 1.00000 252 -1.8173 1.00000 253 -1.8020 1.00000 254 -1.7915 1.00000 255 -1.7864 1.00000 256 -1.7745 1.00000 257 -1.7657 1.00000 258 -1.7410 1.00000 259 -1.7248 1.00000 260 -1.7149 1.00000 261 -1.7114 1.00000 262 -1.5038 1.00000 263 -1.4871 1.00000 264 -1.4591 1.00000 265 -1.3851 1.00000 266 -1.3785 1.00000 267 -1.3768 1.00000 268 -1.3307 1.00000 269 -1.3224 1.00000 270 -1.3175 1.00000 271 -1.3138 1.00000 272 -1.3088 1.00000 273 -1.2899 1.00000 274 -1.2234 1.00000 275 -1.2163 1.00000 276 -1.1968 1.00000 277 -1.1204 1.00000 278 -1.1114 1.00000 279 -1.1088 1.00000 280 -1.1023 1.00000 281 -1.0988 1.00000 282 -1.0954 1.00000 283 -1.0821 1.00000 284 -1.0742 1.00000 285 -1.0535 1.00000 286 -0.9949 1.00000 287 -0.9733 1.00000 288 -0.9614 1.00000 289 -0.9511 1.00000 290 -0.9479 1.00000 291 -0.9431 1.00000 292 -0.9387 1.00000 293 -0.9351 1.00000 294 -0.9306 1.00000 295 -0.9289 1.00000 296 -0.9188 1.00000 297 -0.9064 1.00000 298 -0.8988 1.00000 299 -0.8918 1.00000 300 -0.8861 1.00000 301 -0.8455 1.00000 302 -0.8233 1.00000 303 -0.7899 1.00000 304 -0.7288 1.00000 305 -0.6596 1.00000 306 -0.6499 1.00000 307 -0.6440 1.00000 308 -0.6346 1.00000 309 -0.6303 1.00000 310 -0.5962 1.00000 311 -0.5387 1.00000 312 -0.5329 1.00000 313 -0.5248 1.00000 314 -0.4675 1.00000 315 -0.4621 1.00000 316 -0.4562 1.00000 317 -0.4522 1.00000 318 -0.4433 1.00000 319 -0.4338 1.00000 320 -0.4253 1.00000 321 -0.4215 1.00000 322 -0.3992 1.00000 323 -0.3659 1.00000 324 -0.3599 1.00000 325 -0.3568 1.00000 326 -0.3518 1.00000 327 -0.3456 1.00000 328 -0.3303 1.00000 329 -0.3159 1.00000 330 -0.3084 1.00000 331 -0.3036 1.00000 332 -0.2963 1.00001 333 -0.2939 1.00001 334 -0.2913 1.00001 335 -0.2876 1.00002 336 -0.2861 1.00003 337 -0.2802 1.00005 338 -0.2765 1.00008 339 -0.2663 1.00024 340 -0.2568 1.00063 341 -0.2498 1.00120 342 -0.2415 1.00243 343 -0.1495 0.86290 344 -0.0153 -0.00401 345 -0.0124 -0.00323 346 -0.0064 -0.00198 347 -0.0022 -0.00138 348 0.0014 -0.00101 349 0.0188 -0.00018 350 0.0418 -0.00001 351 0.0459 -0.00001 352 0.0613 -0.00000 353 0.3211 -0.00000 354 0.3252 -0.00000 355 0.3370 -0.00000 356 0.3417 -0.00000 357 0.3443 -0.00000 358 0.3477 -0.00000 359 0.5490 -0.00000 360 0.5579 -0.00000 361 0.5631 -0.00000 362 0.5703 -0.00000 363 0.5731 -0.00000 364 0.5740 -0.00000 365 0.6617 -0.00000 366 0.6914 -0.00000 367 0.7316 -0.00000 368 0.8482 -0.00000 369 1.0755 -0.00000 370 1.0920 -0.00000 371 1.2093 0.00000 372 1.5755 0.00000 373 1.5971 0.00000 374 1.6056 0.00000 375 1.6085 0.00000 376 1.6596 0.00000 377 1.7321 0.00000 378 2.5781 0.00000 379 2.6285 0.00000 380 2.6727 0.00000 381 2.7469 0.00000 382 2.7910 0.00000 383 2.9030 0.00000 384 3.1766 0.00000 385 3.1806 0.00000 386 3.1835 0.00000 387 3.6470 0.00000 388 3.6546 0.00000 389 3.6605 0.00000 390 3.8208 0.00000 391 3.8664 0.00000 392 3.8684 0.00000 393 3.8918 0.00000 394 3.9134 0.00000 395 4.0101 0.00000 396 4.1111 0.00000 397 4.1225 0.00000 398 4.1321 0.00000 399 4.5201 0.00000 400 4.5248 0.00000 401 4.5346 0.00000 402 4.7117 0.00000 403 4.7761 0.00000 404 4.8204 0.00000 405 4.8266 0.00000 406 4.8390 0.00000 407 5.0044 0.00000 408 5.2077 0.00000 409 5.3393 0.00000 410 5.4270 0.00000 411 5.4798 0.00000 412 5.5993 0.00000 413 5.6516 0.00000 414 5.7230 0.00000 415 5.7496 0.00000 416 5.8531 0.00000 417 5.9065 0.00000 418 5.9447 0.00000 419 5.9732 0.00000 420 6.0234 0.00000 421 6.0443 0.00000 422 6.0752 0.00000 423 6.1029 0.00000 424 6.1314 0.00000 425 6.1964 0.00000 426 6.2648 0.00000 427 6.3143 0.00000 428 6.3700 0.00000 429 6.4933 0.00000 430 6.5078 0.00000 431 6.5473 0.00000 432 6.5615 0.00000 433 6.5790 0.00000 434 6.6188 0.00000 435 6.6760 0.00000 436 6.7110 0.00000 437 6.7256 0.00000 438 6.7582 0.00000 439 6.9231 0.00000 440 7.0123 0.00000 441 7.0647 0.00000 442 7.3058 0.00000 443 7.4147 0.00000 444 7.5168 0.00000 445 7.6336 0.00000 446 7.7731 0.00000 447 7.8376 0.00000 448 7.9847 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 -6.658 -0.000 -0.001 -0.012 0.000 -6.756 -0.000 -0.001 -0.000 -6.540 -0.000 0.001 -0.012 -0.000 -6.641 -0.000 -0.001 -0.000 -6.532 -0.000 0.001 -0.001 -0.000 -6.634 -0.012 0.001 -0.000 -6.542 0.000 -0.011 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.658 0.000 -0.011 0.001 -6.756 -0.000 -0.001 -0.011 0.000 -6.837 -0.000 -0.000 -0.000 -6.641 -0.000 0.001 -0.011 -0.000 -6.726 -0.000 -0.001 -0.000 -6.634 -0.000 0.001 -0.000 -0.000 -6.719 -0.011 0.001 -0.000 -6.643 0.000 -0.011 0.001 -0.000 0.000 -0.011 0.001 0.000 -6.756 0.000 -0.011 0.001 -0.000 0.000 -0.036 0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.053 0.000 0.001 -0.000 0.000 -0.052 -0.000 -0.002 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 -0.000 -0.006 -0.000 0.000 0.000 -0.000 -0.006 0.001 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.000 -0.005 -0.000 0.000 0.000 -0.000 -0.005 0.001 0.000 0.000 -0.000 -0.000 0.001 0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.658 -0.000 -0.001 -0.012 0.000 -6.756 -0.000 -0.001 -0.000 -6.540 -0.000 0.001 -0.012 -0.000 -6.641 -0.000 -0.001 -0.000 -6.532 -0.000 0.001 -0.001 -0.000 -6.634 -0.012 0.001 -0.000 -6.542 0.000 -0.011 0.001 -0.000 0.000 -0.012 0.001 0.000 -6.658 0.000 -0.011 0.001 -6.756 -0.000 -0.001 -0.011 0.000 -6.837 -0.000 -0.000 -0.000 -6.641 -0.000 0.001 -0.011 -0.000 -6.726 -0.000 -0.001 -0.000 -6.634 -0.000 0.001 -0.000 -0.000 -6.719 -0.011 0.001 -0.000 -6.643 0.000 -0.011 0.001 -0.000 0.000 -0.011 0.001 0.000 -6.756 0.000 -0.011 0.001 -0.000 0.000 -0.036 0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.053 0.000 0.001 -0.000 0.000 -0.052 -0.000 -0.002 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 -0.000 -0.006 -0.000 0.000 0.000 -0.000 -0.006 0.001 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.001 -0.000 0.000 -0.000 0.000 -0.000 -0.005 -0.000 0.000 0.000 -0.000 -0.005 0.001 0.000 0.000 -0.000 -0.000 0.001 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.157 0.001 -0.004 -0.233 0.002 -2.120 -0.002 0.002 0.053 -0.002 0.002 -0.001 0.001 0.000 -0.051 -0.000 0.001 4.027 -0.004 0.008 -0.230 -0.002 -2.220 0.002 -0.006 0.058 0.002 -0.000 -0.266 0.000 0.000 0.015 -0.004 -0.004 4.343 -0.003 0.002 0.002 0.002 -2.762 0.001 -0.001 0.857 -0.140 0.001 -0.328 -0.001 -0.000 -0.233 0.008 -0.003 4.006 0.008 0.061 -0.006 0.001 -2.209 -0.006 -0.006 0.001 0.000 -0.000 -0.267 0.000 0.002 -0.230 0.002 0.008 3.152 -0.002 0.049 -0.001 -0.006 -2.119 -0.004 0.001 -0.049 -0.001 0.001 0.003 -2.120 -0.002 0.002 0.061 -0.002 2.716 0.004 -0.001 0.068 0.001 -0.000 -0.000 -0.001 -0.000 0.051 0.000 -0.002 -2.220 0.002 -0.006 0.049 0.004 2.244 -0.001 0.004 0.073 -0.002 0.000 0.251 0.000 -0.000 -0.017 0.002 0.002 -2.762 0.001 -0.001 -0.001 -0.001 2.957 0.001 -0.001 -0.745 0.098 -0.001 0.381 0.001 0.000 0.053 -0.006 0.001 -2.209 -0.006 0.068 0.004 0.001 2.238 0.005 0.005 -0.001 -0.000 0.000 0.252 0.000 -0.002 0.058 -0.001 -0.006 -2.119 0.001 0.073 -0.001 0.005 2.718 0.003 -0.000 0.048 0.001 -0.001 -0.003 0.002 0.002 0.857 -0.006 -0.004 -0.000 -0.002 -0.745 0.005 0.003 2.318 -0.469 0.001 0.189 -0.000 -0.000 -0.001 -0.000 -0.140 0.001 0.001 -0.000 0.000 0.098 -0.001 -0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000 0.001 -0.266 0.001 0.000 -0.049 -0.001 0.251 -0.001 -0.000 0.048 0.001 -0.000 0.279 -0.000 0.000 -0.014 0.000 0.000 -0.328 -0.000 -0.001 -0.000 0.000 0.381 0.000 0.001 0.189 -0.068 -0.000 0.154 0.000 0.000 -0.051 0.000 -0.001 -0.267 0.001 0.051 -0.000 0.001 0.252 -0.001 -0.000 0.000 0.000 0.000 0.280 -0.000 -0.000 0.015 -0.000 0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 0.000 -0.000 0.001 0.000 -0.000 0.008 0.000 0.000 0.000 -0.000 -0.020 -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 -0.017 0.000 0.000 -0.000 -0.000 -0.000 -0.014 -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) -37.64291 E6 (eV) : -19.8973 E8 (eV) : -17.7457 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65223 1353.65223 1353.65223 Ewald 386332.55679385515.97653************ -292.93375 132.53314 169.80339 Hartree396544.46710395893.97066************ -151.79780 107.62920 177.15121 E(xc) -2990.11429 -2990.75959 -3010.10232 -0.54861 0.09711 -0.12683 Local ************************800899.74474 420.59106 -234.14540 -347.40252 n-local 306.89410 306.76753 241.37598 -0.64080 -0.51586 -0.59787 augment 3335.63583 3336.41380 3452.03213 1.02360 -0.79720 -0.08357 Kinetic 9845.18814 9851.97480 10182.78355 24.21401 -5.30565 1.39237 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.61601 -39.54772 -26.59914 0.00960 -0.01113 -0.03673 ------------------------------------------------------------------------------------- Total -67.63598 -67.56629 -1.38543 -0.08270 -0.51580 0.09946 in kB -35.03929 -35.00319 -0.71773 -0.04284 -0.26721 0.05153 external pressure = -23.59 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 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.102E+01 0.561E+00 0.286E+04 0.101E+01 -.544E+00 -.286E+04 0.400E-02 -.178E-01 -.100E+01 0.233E-02 0.157E-03 0.155E-01 -.213E+00 -.104E+01 0.287E+04 0.206E+00 0.104E+01 -.287E+04 0.713E-02 -.665E-02 -.101E+01 0.157E-02 -.758E-03 0.148E-01 -.229E+00 0.330E-02 0.287E+04 0.230E+00 0.164E-01 -.286E+04 0.390E-03 -.193E-01 -.103E+01 0.421E-03 -.209E-03 0.158E-01 -.221E+00 -.115E+01 0.287E+04 0.217E+00 0.116E+01 -.287E+04 0.778E-02 -.824E-02 -.107E+01 -.267E-02 0.527E-03 0.167E-01 -.535E+00 0.726E-02 0.286E+04 0.534E+00 -.418E-01 -.286E+04 -.519E-03 0.356E-01 -.103E+01 -.737E-04 0.682E-03 0.159E-01 -.203E+01 -.913E+00 0.286E+04 0.196E+01 0.881E+00 -.286E+04 0.759E-01 0.353E-01 -.106E+01 -.173E-02 -.553E-03 0.178E-01 -.109E+01 0.135E+00 0.287E+04 0.109E+01 -.153E+00 -.287E+04 -.124E-02 0.195E-01 -.106E+01 0.119E-02 -.138E-02 0.168E-01 -.334E-01 -.396E+00 0.286E+04 0.182E-01 0.418E+00 -.286E+04 0.194E-01 -.235E-01 -.103E+01 -.162E-02 0.120E-02 0.153E-01 0.106E+00 0.564E+00 0.287E+04 -.109E+00 -.522E+00 -.287E+04 0.167E-02 -.397E-01 -.107E+01 -.174E-02 0.250E-03 0.189E-01 0.368E+00 0.136E+01 0.286E+04 -.369E+00 -.131E+01 -.286E+04 -.216E-03 -.522E-01 -.104E+01 -.110E-03 0.174E-02 0.172E-01 0.187E+00 0.882E-01 0.287E+04 -.187E+00 -.797E-01 -.287E+04 -.313E-02 -.796E-02 -.106E+01 0.284E-02 -.104E-02 0.171E-01 0.817E+00 0.476E+00 0.287E+04 -.830E+00 -.444E+00 -.287E+04 0.120E-01 -.317E-01 -.107E+01 -.264E-02 0.147E-02 0.177E-01 0.713E+00 -.908E-01 0.287E+04 -.669E+00 0.607E-01 -.286E+04 -.452E-01 0.305E-01 -.106E+01 0.174E-02 -.241E-02 0.183E-01 0.708E+00 0.408E+00 0.287E+04 -.706E+00 -.426E+00 -.287E+04 -.250E-02 0.152E-01 -.104E+01 0.538E-03 -.499E-03 0.175E-01 0.121E+01 -.138E+00 0.286E+04 -.118E+01 0.117E+00 -.286E+04 -.355E-01 0.214E-01 -.103E+01 0.162E-02 -.937E-03 0.163E-01 0.907E+00 0.453E+00 0.286E+04 -.923E+00 -.457E+00 -.286E+04 0.157E-01 -.781E-03 -.962E+00 -.165E-02 0.179E-02 0.161E-01 0.593E+00 -.134E+01 0.106E+04 -.604E+00 0.132E+01 -.106E+04 0.710E-02 0.215E-01 -.373E+00 0.441E-02 0.138E-02 -.185E-02 -.174E+01 0.142E+00 0.106E+04 0.177E+01 -.136E+00 -.106E+04 -.233E-01 -.380E-02 -.357E+00 0.534E-03 -.162E-02 -.162E-02 -.240E+01 -.227E+01 0.105E+04 0.241E+01 0.228E+01 -.105E+04 -.866E-03 -.863E-02 -.400E+00 0.875E-03 -.131E-02 -.225E-02 0.450E+01 0.180E+00 0.105E+04 -.449E+01 -.205E+00 -.105E+04 0.949E-04 0.220E-01 -.362E+00 0.123E-02 0.260E-02 -.250E-03 -.134E+00 0.200E+01 0.106E+04 0.104E+00 -.198E+01 -.106E+04 0.258E-01 -.202E-01 -.361E+00 0.472E-02 0.162E-03 -.152E-02 0.400E+01 0.455E+01 0.105E+04 -.397E+01 -.451E+01 -.105E+04 -.309E-01 -.399E-01 -.420E+00 0.908E-03 0.238E-02 -.158E-04 0.435E+00 -.814E+00 0.106E+04 -.410E+00 0.863E+00 -.106E+04 -.172E-01 -.495E-01 -.333E+00 -.273E-02 0.404E-03 -.159E-02 0.845E+00 0.138E+01 0.105E+04 -.721E+00 -.131E+01 -.105E+04 -.115E+00 -.570E-01 -.456E+00 -.290E-02 0.101E-03 -.107E-02 -.400E+01 -.309E+00 0.107E+04 0.400E+01 0.335E+00 -.107E+04 0.232E-02 -.252E-01 -.364E+00 -.958E-03 -.227E-02 0.526E-03 -.713E+00 -.520E+01 0.106E+04 0.730E+00 0.516E+01 -.106E+04 -.130E-01 0.506E-01 -.437E+00 -.461E-02 -.400E-03 0.703E-03 0.136E+01 -.753E+00 0.106E+04 -.139E+01 0.732E+00 -.106E+04 0.304E-01 0.186E-01 -.311E+00 -.790E-03 0.183E-02 0.228E-02 0.238E+01 -.353E+01 0.106E+04 -.240E+01 0.347E+01 -.106E+04 0.237E-01 0.530E-01 -.362E+00 -.661E-03 0.208E-02 0.134E-02 -.360E+01 0.265E+01 0.106E+04 0.357E+01 -.262E+01 -.106E+04 0.356E-01 -.316E-01 -.460E+00 -.772E-03 -.295E-02 -.928E-04 -.827E-01 0.122E+01 0.106E+04 0.615E-01 -.120E+01 -.106E+04 0.217E-01 -.160E-01 -.388E+00 0.266E-02 -.746E-03 -.241E-03 -.102E+01 0.482E+01 0.106E+04 0.943E+00 -.481E+01 -.106E+04 0.759E-01 -.541E-02 -.351E+00 0.279E-02 -.851E-03 0.108E-02 -.326E+00 -.211E+01 0.106E+04 0.353E+00 0.214E+01 -.106E+04 -.208E-01 -.156E-01 -.365E+00 -.463E-02 -.715E-03 0.743E-04 0.700E+01 0.161E+02 -.755E+03 -.713E+01 -.160E+02 0.755E+03 0.129E+00 -.726E-01 0.111E+00 0.762E-03 0.279E-02 -.225E-01 0.137E+02 -.954E+01 -.758E+03 -.137E+02 0.948E+01 0.758E+03 -.582E-02 0.675E-01 0.261E+00 0.773E-03 0.210E-02 -.226E-01 0.158E+02 0.103E+02 -.796E+03 -.155E+02 -.101E+02 0.796E+03 -.280E+00 -.145E+00 -.209E-01 0.674E-03 0.234E-02 -.208E-01 0.546E+01 -.459E+01 -.774E+03 -.548E+01 0.458E+01 0.773E+03 0.198E-01 0.177E-01 0.397E+00 0.394E-02 0.248E-03 -.221E-01 -.602E+00 0.151E+02 -.773E+03 0.638E+00 -.151E+02 0.772E+03 -.439E-01 -.139E-01 0.433E+00 0.395E-02 -.669E-04 -.234E-01 -.148E+01 -.201E+01 -.782E+03 0.150E+01 0.202E+01 0.782E+03 -.193E-01 -.102E-01 0.436E+00 0.447E-02 0.570E-03 -.222E-01 0.427E+01 0.101E+02 -.778E+03 -.429E+01 -.101E+02 0.778E+03 0.175E-01 0.382E-01 0.399E+00 0.942E-03 0.261E-02 -.209E-01 0.631E+01 -.613E+01 -.772E+03 -.628E+01 0.615E+01 0.771E+03 -.350E-01 -.186E-01 0.479E+00 0.371E-02 0.499E-03 -.229E-01 -.135E+02 -.810E+01 -.769E+03 0.134E+02 0.808E+01 0.768E+03 0.254E-01 0.202E-01 0.382E+00 -.592E-03 -.262E-02 -.239E-01 -.148E+02 0.120E+02 -.744E+03 0.148E+02 -.121E+02 0.744E+03 0.637E-02 0.742E-01 0.412E+00 -.884E-03 -.190E-02 -.244E-01 -.600E+01 -.135E+02 -.734E+03 0.603E+01 0.135E+02 0.734E+03 -.259E-01 -.316E-01 0.295E+00 -.415E-02 -.120E-02 -.237E-01 -.613E+01 0.481E+01 -.773E+03 0.616E+01 -.486E+01 0.773E+03 -.186E-01 0.595E-01 0.491E+00 -.541E-03 -.199E-02 -.232E-01 -.662E+01 -.117E+02 -.775E+03 0.660E+01 0.117E+02 0.774E+03 0.205E-01 0.842E-02 0.438E+00 -.346E-02 -.836E-03 -.227E-01 0.256E+00 -.121E+00 -.781E+03 -.280E+00 0.149E+00 0.781E+03 0.365E-01 -.183E-01 0.441E+00 -.392E-02 0.553E-03 -.220E-01 0.156E+01 -.163E+02 -.759E+03 -.161E+01 0.164E+02 0.759E+03 0.598E-01 -.457E-01 0.523E+00 -.472E-02 -.819E-03 -.236E-01 -.400E+01 0.473E+01 -.781E+03 0.401E+01 -.472E+01 0.781E+03 -.385E-02 0.833E-03 0.372E+00 -.988E-03 -.231E-02 -.243E-01 -.230E+02 0.347E+02 -.238E+04 0.232E+02 -.350E+02 0.238E+04 -.240E+00 0.363E+00 0.237E+01 -.316E-02 -.160E-02 -.562E-01 0.153E+02 0.760E+02 -.258E+04 -.153E+02 -.764E+02 0.258E+04 -.620E-01 0.340E+00 0.973E+00 -.126E-02 -.145E-02 -.454E-01 0.716E+02 0.469E+02 -.247E+04 -.720E+02 -.473E+02 0.247E+04 0.406E+00 0.366E+00 0.241E+01 -.413E-02 0.493E-03 -.480E-01 -.280E+02 0.617E+02 -.259E+04 0.280E+02 -.618E+02 0.259E+04 -.522E-01 0.109E+00 0.609E+00 0.126E-02 -.554E-02 -.488E-01 0.144E+02 -.882E+02 -.250E+04 -.143E+02 0.887E+02 0.250E+04 -.150E+00 -.563E+00 0.848E+00 -.563E-02 0.244E-02 -.503E-01 0.656E+01 -.235E+02 -.263E+04 -.658E+01 0.235E+02 0.262E+04 0.290E-01 -.186E-01 0.859E+00 -.165E-02 -.806E-03 -.445E-01 0.485E+02 -.458E+02 -.258E+04 -.487E+02 0.461E+02 0.257E+04 0.163E+00 -.237E+00 0.786E+00 0.111E-02 0.155E-02 -.435E-01 0.435E+01 0.957E+01 -.263E+04 -.435E+01 -.960E+01 0.263E+04 -.103E-02 0.457E-01 0.938E+00 0.353E-02 -.105E-02 -.420E-01 0.260E+02 0.338E+02 -.262E+04 -.261E+02 -.341E+02 0.262E+04 0.988E-01 0.257E+00 0.110E+01 -.125E-02 0.195E-02 -.403E-01 0.259E+02 0.111E+02 -.261E+04 -.261E+02 -.111E+02 0.261E+04 0.257E+00 0.375E-01 0.108E+01 0.350E-02 -.112E-02 -.426E-01 -.139E+02 0.182E+02 -.263E+04 0.139E+02 -.182E+02 0.263E+04 0.210E-01 0.112E-01 0.930E+00 0.133E-02 -.206E-02 -.436E-01 -.654E+02 0.154E+02 -.256E+04 0.656E+02 -.153E+02 0.256E+04 -.165E+00 -.217E-01 0.657E+00 0.374E-02 -.290E-02 -.508E-01 -.812E+01 -.665E+01 -.263E+04 0.811E+01 0.662E+01 0.263E+04 0.112E-01 0.442E-01 0.949E+00 0.131E-02 0.287E-02 -.406E-01 -.475E+02 -.698E+02 -.255E+04 0.476E+02 0.698E+02 0.255E+04 -.114E+00 -.566E-02 0.237E+00 -.679E-03 0.254E-02 -.502E-01 -.287E+01 -.405E+02 -.262E+04 0.292E+01 0.405E+02 0.262E+04 -.457E-01 0.513E-01 0.911E+00 -.318E-02 0.311E-02 -.431E-01 -.188E+02 -.251E+02 -.262E+04 0.187E+02 0.250E+02 0.262E+04 0.727E-01 0.265E-01 0.945E+00 0.541E-02 0.145E-02 -.430E-01 -.579E+02 0.823E+02 -.290E+03 0.630E+02 -.889E+02 0.290E+03 -.499E+01 0.659E+01 0.165E+00 0.648E-03 -.270E-02 -.117E-01 -.523E+02 -.751E+02 -.277E+03 0.561E+02 0.810E+02 0.276E+03 -.401E+01 -.629E+01 0.176E+01 0.483E-03 0.198E-02 -.109E-01 -.401E+02 0.884E+01 -.311E+03 0.476E+02 -.964E+01 0.311E+03 -.756E+01 0.683E+00 -.906E+00 -.355E-02 -.142E-03 -.865E-02 0.355E+02 -.890E+02 -.317E+03 -.375E+02 0.970E+02 0.317E+03 0.176E+01 -.800E+01 -.664E+00 -.214E-02 0.454E-03 -.633E-02 -.202E+01 0.312E+02 -.174E+04 -.361E+02 -.302E+02 0.175E+04 0.384E+02 -.754E+00 -.845E+01 -.686E-02 -.941E-03 -.790E-01 0.159E+03 0.448E+02 -.187E+04 -.186E+03 -.787E+02 0.187E+04 0.273E+02 0.337E+02 -.109E+01 -.148E-01 -.514E-03 -.399E-01 -.311E+03 0.354E+02 -.147E+04 0.359E+03 -.370E+02 0.146E+04 -.482E+02 0.182E+01 0.996E+01 0.593E-01 -.265E-03 -.316E-01 0.153E+03 -.243E+03 -.148E+04 -.180E+03 0.284E+03 0.148E+04 0.275E+02 -.410E+02 -.105E+01 -.334E-01 0.518E-01 -.163E-01 0.753E+02 0.200E+03 -.154E+04 -.793E+02 -.207E+03 0.154E+04 0.383E+01 0.746E+01 -.261E+01 -.544E-02 -.827E-02 -.146E-01 ----------------------------------------------------------------------------------------------- -.343E+02 0.512E+01 0.423E+01 -.171E-12 0.284E-12 0.114E-10 0.343E+02 -.516E+01 -.317E+01 -.549E-02 0.413E-01 -.105E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04987 6.38699 29.05083 0.000616 -0.000035 -0.011775 9.66525 8.78508 29.04801 0.000898 0.000562 -0.012522 8.28086 6.38750 29.05240 0.001884 0.000305 -0.015370 6.89370 8.78702 29.04554 0.000917 0.002606 -0.015706 12.43760 3.98449 0.00321 -0.001242 0.001750 -0.003812 11.05100 1.58598 29.04968 0.000058 0.001940 -0.011646 9.66600 3.98493 29.04746 0.001712 -0.000054 -0.013145 2.73632 1.58705 0.00319 0.002581 -0.000175 0.002489 15.20834 8.78805 29.04807 -0.002910 0.002567 -0.023494 13.82138 6.38640 0.00042 -0.000853 -0.000632 -0.012131 12.43697 8.78627 29.04764 -0.000538 -0.000449 -0.014866 5.50837 6.38711 0.00060 -0.003475 0.001201 -0.021764 8.28108 1.58424 29.04935 0.000574 -0.002096 -0.014018 6.89402 3.98513 29.05199 -0.000143 -0.003021 -0.021790 5.50693 1.58408 0.00204 -0.000863 -0.000242 -0.005297 4.12065 3.98497 0.00074 -0.001644 -0.002060 0.000756 12.43665 7.18237 2.29183 0.000761 -0.000469 0.000877 11.05289 4.78404 2.29141 0.004803 0.000725 0.005730 9.66649 7.18393 2.29726 0.003049 0.000338 0.000984 13.82699 4.78083 2.30401 0.005293 0.000489 0.018374 11.05024 9.58443 2.29172 -0.000062 -0.002635 0.004039 4.12353 2.38845 2.30806 0.001934 0.002964 0.020941 8.28260 9.58631 2.28874 0.004840 0.000310 0.004672 12.44891 2.38894 2.30424 0.006609 0.003880 0.011454 8.28071 4.78351 2.28932 0.001793 -0.001335 -0.011074 6.89565 7.18468 2.29080 -0.000530 0.005722 -0.013974 5.50651 4.78224 2.29472 -0.000764 0.000212 0.004320 15.20814 7.18089 2.28857 0.001444 -0.000890 -0.000694 9.66830 2.38425 2.29299 0.005608 -0.001523 -0.002617 13.82299 9.58672 2.29137 0.003020 0.001142 -0.000296 6.88876 2.38518 2.29242 -0.002271 0.001308 0.003217 16.59764 9.58893 2.28759 0.000795 0.006050 -0.007039 5.49996 3.18313 4.56378 0.000134 0.010054 0.008723 4.12518 5.58026 4.55881 0.000654 0.005931 0.000139 2.75483 3.18853 4.59374 0.002091 0.007200 0.018827 12.43475 5.57863 4.55190 0.006452 0.005845 0.009092 6.89675 0.78177 4.54999 -0.003587 0.007135 0.002049 11.05489 7.98085 4.54951 0.001515 0.001054 0.002162 4.12174 0.77509 4.55382 0.000299 0.004096 0.008622 13.82688 7.98548 4.54172 0.004761 0.000866 -0.002534 9.66649 5.57524 4.55414 0.007393 -0.001794 -0.008297 8.28495 3.17254 4.53808 -0.002602 0.005050 -0.002574 6.90154 5.58623 4.54018 -0.003992 0.004665 -0.013424 11.05830 3.17633 4.54840 0.009108 0.002713 0.006352 8.27863 7.98264 4.54911 0.003156 0.013338 -0.011420 1.35341 0.78389 4.54887 0.008089 0.010118 0.006833 5.50645 7.99146 4.53477 0.001423 0.008652 -0.012745 9.66927 0.78154 4.55262 0.004582 0.005323 -0.001396 6.90860 3.96919 6.78751 -0.016907 0.024041 -0.024096 5.51017 1.55617 6.84758 -0.000603 0.011092 0.002975 4.11170 3.99202 6.91315 -0.031257 -0.000875 0.008101 8.28646 1.56616 6.86018 -0.006604 0.014048 -0.011318 5.52211 6.40746 6.81633 0.003484 0.009599 -0.019990 15.21088 8.78065 6.85153 0.003814 0.012809 -0.012928 13.81026 6.39458 6.83420 -0.004655 0.021374 0.003262 12.43864 8.77473 6.84985 -0.001001 0.008584 -0.000751 2.73422 1.56057 6.85593 -0.004529 0.009422 0.024455 12.42310 3.97568 6.85503 -0.011989 0.013153 0.018614 11.05303 1.57269 6.85307 0.003189 0.009741 0.005695 9.67702 3.97395 6.85368 -0.001691 0.005387 -0.023305 9.66703 8.77026 6.85138 0.004049 0.015194 0.005735 8.29443 6.38180 6.86298 -0.009397 0.008054 -0.029405 6.89898 8.77696 6.84849 -0.000850 0.012454 -0.011298 11.04921 6.37536 6.85365 0.009396 0.011930 0.003318 7.63884 3.51790 9.37325 0.135468 0.007867 -0.242307 7.57561 5.08937 9.16701 -0.155721 -0.421376 0.011128 5.33516 4.38425 9.33906 -0.105911 -0.113412 -0.053108 4.16356 5.40258 9.29906 -0.173943 0.026581 -0.087310 7.03137 4.28492 9.39509 0.219936 0.198795 0.016489 4.34875 4.44488 9.22260 -0.013006 -0.163724 0.039043 8.72304 4.28755 11.63686 -0.221871 0.243685 0.248522 6.53767 5.52726 11.96274 0.445631 -0.190950 0.125525 7.29980 4.28681 11.94593 -0.138402 0.117824 0.147718 ----------------------------------------------------------------------------------- total drift: 0.000698 -0.001138 0.005323 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3853478627 eV energy without entropy= -455.3864447064 energy(sigma->0) = -455.38571348 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.215 7.201 7.791 4 0.375 0.213 7.203 7.792 5 0.375 0.214 7.201 7.791 6 0.376 0.213 7.204 7.793 7 0.375 0.214 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.213 7.204 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.203 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.213 7.204 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.214 7.202 7.791 16 0.376 0.213 7.202 7.791 17 0.365 0.273 7.197 7.836 18 0.365 0.273 7.198 7.836 19 0.366 0.273 7.197 7.835 20 0.365 0.273 7.197 7.835 21 0.365 0.273 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.200 7.836 25 0.366 0.274 7.197 7.836 26 0.366 0.274 7.197 7.837 27 0.365 0.273 7.198 7.837 28 0.365 0.273 7.199 7.837 29 0.366 0.274 7.195 7.835 30 0.365 0.273 7.196 7.834 31 0.365 0.273 7.200 7.838 32 0.365 0.273 7.195 7.834 33 0.366 0.275 7.194 7.835 34 0.365 0.272 7.199 7.836 35 0.366 0.274 7.191 7.830 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.837 41 0.365 0.272 7.198 7.835 42 0.367 0.275 7.196 7.838 43 0.366 0.275 7.198 7.839 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.837 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.199 7.839 48 0.365 0.273 7.199 7.837 49 0.370 0.226 7.211 7.806 50 0.374 0.212 7.210 7.797 51 0.352 0.225 7.183 7.759 52 0.376 0.215 7.206 7.797 53 0.377 0.217 7.216 7.810 54 0.376 0.216 7.201 7.793 55 0.377 0.216 7.209 7.803 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.206 7.793 58 0.375 0.214 7.206 7.794 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.205 7.799 61 0.377 0.217 7.199 7.793 62 0.378 0.217 7.209 7.804 63 0.376 0.217 7.199 7.793 64 0.377 0.217 7.200 7.793 65 1.158 0.627 0.352 2.138 66 1.129 0.607 0.335 2.071 67 1.149 0.699 0.344 2.193 68 1.171 0.626 0.351 2.148 69 0.147 0.642 0.000 0.789 70 0.148 0.638 0.000 0.786 71 0.155 0.623 0.000 0.778 72 0.155 0.622 0.000 0.777 73 0.522 0.693 0.110 1.325 -------------------------------------------------- tot 29.42 21.40 462.32 513.14 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): 5664.212 User time (sec): 5038.412 System time (sec): 625.800 Elapsed time (sec): 5667.823 Maximum memory used (kb): 224492. Average memory used (kb): N/A Minor page faults: 466140 Major page faults: 5 Voluntary context switches: 3424